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 3b7e_1_B DATA FIRST_RESID 83 DATA SEQUENCE VILTGNSSLc PISGWAIYSK DNGIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPYRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGMGWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTIMT DGPSNGQASY KILKIEKGKV TKSIELNAPN YHYEEcScYP DATA SEQUENCE DTGKVMcVcR DNWHGSNRPW VSFDXQNLDY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGANGIKGF SFRYDNGVWI GRTKSTSSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XRQDIVAITD WSGYSGSFVL TGLDcMRPcF WVELIRGQPK DATA SEQUENCE EXNTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFSI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.018 176.094 -0.127 0.000 1.182 83 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 83 V CB 0.000 31.677 31.823 -0.244 0.000 1.184 84 I N 4.221 124.751 120.570 -0.067 0.000 2.385 84 I HA 0.628 4.702 4.170 -0.161 0.000 0.294 84 I C 0.028 176.128 176.117 -0.029 0.000 0.988 84 I CA -0.851 60.421 61.300 -0.047 0.000 1.265 84 I CB 1.550 39.537 38.000 -0.023 0.000 1.388 84 I HN 0.539 nan 8.210 nan 0.000 0.480 85 L N 5.474 126.691 121.223 -0.010 0.000 2.513 85 L HA 0.070 4.314 4.340 -0.161 0.000 0.272 85 L C 1.828 178.717 176.870 0.032 0.000 1.187 85 L CA -0.004 54.847 54.840 0.019 0.000 0.895 85 L CB 0.981 43.070 42.059 0.051 0.000 1.147 85 L HN 0.915 nan 8.230 nan 0.000 0.483 86 T N -1.041 113.530 114.554 0.028 0.000 2.857 86 T HA -0.065 4.188 4.350 -0.161 0.000 0.266 86 T C 1.472 176.197 174.700 0.042 0.000 1.048 86 T CA 0.599 62.717 62.100 0.030 0.000 1.139 86 T CB -0.294 68.586 68.868 0.020 0.000 0.874 86 T HN 0.953 nan 8.240 nan 0.000 0.455 87 G N 2.732 111.559 108.800 0.045 0.000 2.203 87 G HA2 -0.346 3.517 3.960 -0.161 0.000 0.263 87 G HA3 -0.346 3.517 3.960 -0.161 0.000 0.263 87 G C 0.601 175.516 174.900 0.025 0.000 1.012 87 G CA 0.704 45.833 45.100 0.048 0.000 0.749 87 G HN 0.860 nan 8.290 nan 0.000 0.512 88 N N 0.222 118.932 118.700 0.017 0.000 2.353 88 N HA 0.113 4.757 4.740 -0.161 0.000 0.185 88 N C 1.133 176.642 175.510 -0.003 0.000 1.098 88 N CA 0.896 53.948 53.050 0.004 0.000 0.872 88 N CB -0.265 38.225 38.487 0.005 0.000 0.970 88 N HN 0.807 nan 8.380 nan 0.000 0.467 89 S N 0.001 115.701 115.700 0.000 0.000 2.603 89 S HA 0.490 4.864 4.470 -0.161 0.000 0.268 89 S C 0.351 174.941 174.600 -0.016 0.000 1.317 89 S CA -0.650 57.545 58.200 -0.008 0.000 1.012 89 S CB 0.952 64.148 63.200 -0.007 0.000 0.926 89 S HN 0.385 nan 8.310 nan 0.000 0.539 90 S N 1.374 117.058 115.700 -0.027 0.000 2.687 90 S HA 0.546 4.920 4.470 -0.161 0.000 0.283 90 S C 0.056 174.617 174.600 -0.066 0.000 1.170 90 S CA -1.112 57.061 58.200 -0.046 0.000 1.008 90 S CB 0.027 63.201 63.200 -0.044 0.000 1.026 90 S HN 0.693 nan 8.310 nan 0.000 0.541 91 L N 1.133 122.280 121.223 -0.127 0.000 2.490 91 L HA 0.118 4.362 4.340 -0.161 0.000 0.274 91 L C 0.362 177.207 176.870 -0.042 0.000 1.201 91 L CA -0.681 54.053 54.840 -0.177 0.000 0.869 91 L CB -0.229 41.542 42.059 -0.479 0.000 1.123 91 L HN 0.772 nan 8.230 nan 0.000 0.484 92 c N 4.361 122.930 118.600 -0.051 0.000 2.634 92 c HA 0.117 4.591 4.570 -0.161 0.000 0.417 92 c C -1.525 172.583 174.090 0.031 0.000 1.334 92 c CA -1.013 55.294 56.329 -0.037 0.000 1.829 92 c CB -0.680 41.764 42.510 -0.111 0.000 2.665 92 c HN 0.528 nan 8.230 nan 0.000 0.614 93 P HA 0.362 nan 4.420 nan 0.000 0.271 93 P C -0.601 176.559 177.300 -0.234 0.000 1.216 93 P CA 0.462 63.496 63.100 -0.110 0.000 0.771 93 P CB 0.339 31.980 31.700 -0.100 0.000 0.864 94 I N -1.016 119.325 120.570 -0.383 0.000 2.969 94 I HA 0.537 4.610 4.170 -0.161 0.000 0.307 94 I C 0.436 176.310 176.117 -0.405 0.000 1.149 94 I CA -0.896 60.133 61.300 -0.452 0.000 1.008 94 I CB 2.407 39.987 38.000 -0.700 0.000 1.232 94 I HN 0.206 nan 8.210 nan 0.000 0.435 95 S N 1.346 116.840 115.700 -0.343 0.000 2.549 95 S HA 0.726 5.099 4.470 -0.161 0.000 0.225 95 S C 0.574 175.093 174.600 -0.136 0.000 1.039 95 S CA 0.201 58.289 58.200 -0.187 0.000 0.942 95 S CB 0.570 63.697 63.200 -0.123 0.000 0.881 95 S HN 1.403 nan 8.310 nan 0.000 0.503 96 G N -0.142 108.376 108.800 -0.470 0.000 2.427 96 G HA2 0.451 4.314 3.960 -0.161 0.000 0.306 96 G HA3 0.451 4.314 3.960 -0.161 0.000 0.306 96 G C -2.437 171.967 174.900 -0.827 0.000 1.280 96 G CA -1.025 43.772 45.100 -0.504 0.000 0.837 96 G HN 0.244 nan 8.290 nan 0.000 0.482 97 W N 0.435 121.708 121.300 -0.045 0.000 2.683 97 W HA 0.709 5.276 4.660 -0.156 0.000 0.329 97 W C 0.173 176.801 176.519 0.182 0.000 1.037 97 W CA -0.539 56.830 57.345 0.041 0.000 1.232 97 W CB 2.334 31.861 29.460 0.112 0.000 1.390 97 W HN 0.780 nan 8.180 nan 0.000 0.465 98 A N 4.469 127.467 122.820 0.296 0.000 2.290 98 A HA 0.612 4.835 4.320 -0.161 0.000 0.310 98 A C -0.615 177.059 177.584 0.149 0.000 1.202 98 A CA -0.822 51.338 52.037 0.205 0.000 0.837 98 A CB 0.606 19.651 19.000 0.075 0.000 1.139 98 A HN 0.824 nan 8.150 nan 0.000 0.509 99 I N 2.557 123.083 120.570 -0.072 0.000 2.598 99 I HA 0.063 4.136 4.170 -0.161 0.000 0.284 99 I C 0.412 176.320 176.117 -0.348 0.000 1.140 99 I CA 0.331 61.228 61.300 -0.672 0.000 1.420 99 I CB 0.531 37.882 38.000 -1.082 0.000 1.387 99 I HN 0.876 nan 8.210 nan 0.000 0.553 100 Y N 6.637 126.612 120.300 -0.542 0.000 2.464 100 Y HA 0.207 4.660 4.550 -0.162 0.000 0.288 100 Y C 0.803 176.563 175.900 -0.234 0.000 1.133 100 Y CA 0.591 58.534 58.100 -0.261 0.000 1.223 100 Y CB 0.294 38.681 38.460 -0.123 0.000 1.187 100 Y HN 0.655 nan 8.280 nan 0.000 0.539 101 S N -0.105 115.415 115.700 -0.299 0.000 2.570 101 S HA 0.558 4.932 4.470 -0.161 0.000 0.270 101 S C -1.429 173.025 174.600 -0.243 0.000 1.149 101 S CA -0.995 57.035 58.200 -0.284 0.000 0.837 101 S CB 2.711 65.782 63.200 -0.215 0.000 1.124 101 S HN 0.177 nan 8.310 nan 0.000 0.465 102 K N 0.751 121.055 120.400 -0.160 0.000 2.619 102 K HA 0.341 4.564 4.320 -0.161 0.000 0.251 102 K C -0.939 175.633 176.600 -0.047 0.000 0.987 102 K CA -0.391 55.849 56.287 -0.078 0.000 0.844 102 K CB 1.210 33.688 32.500 -0.036 0.000 1.237 102 K HN 0.737 nan 8.250 nan 0.000 0.447 103 D N 2.636 123.016 120.400 -0.032 0.000 2.346 103 D HA -0.036 4.508 4.640 -0.161 0.000 0.206 103 D C -0.137 176.149 176.300 -0.022 0.000 1.001 103 D CA 0.111 54.084 54.000 -0.046 0.000 0.871 103 D CB 0.068 40.822 40.800 -0.075 0.000 0.943 103 D HN 0.617 nan 8.370 nan 0.000 0.518 104 N N 0.208 118.917 118.700 0.014 0.000 2.708 104 N HA -0.146 4.497 4.740 -0.161 0.000 0.249 104 N C 1.217 176.737 175.510 0.018 0.000 1.097 104 N CA 0.800 53.871 53.050 0.034 0.000 0.710 104 N CB -1.373 37.133 38.487 0.031 0.000 1.032 104 N HN 0.538 nan 8.380 nan 0.000 0.551 105 G N 0.361 109.160 108.800 -0.002 0.000 2.440 105 G HA2 -0.170 3.694 3.960 -0.161 0.000 0.218 105 G HA3 -0.170 3.694 3.960 -0.161 0.000 0.218 105 G C 1.627 176.527 174.900 0.001 0.000 1.154 105 G CA 1.008 46.086 45.100 -0.037 0.000 0.767 105 G HN 0.496 nan 8.290 nan 0.000 0.552 106 I N -0.162 120.451 120.570 0.073 0.000 2.233 106 I HA -0.071 4.003 4.170 -0.161 0.000 0.243 106 I C 3.010 179.270 176.117 0.239 0.000 1.093 106 I CA 0.639 62.044 61.300 0.175 0.000 1.380 106 I CB -0.243 37.904 38.000 0.244 0.000 1.067 106 I HN 0.061 nan 8.210 nan 0.000 0.413 107 R N 0.889 121.492 120.500 0.171 0.000 2.096 107 R HA -0.187 4.057 4.340 -0.161 0.000 0.240 107 R C 2.300 178.589 176.300 -0.018 0.000 1.139 107 R CA 1.671 57.831 56.100 0.100 0.000 0.952 107 R CB -0.462 29.885 30.300 0.079 0.000 0.854 107 R HN 0.340 nan 8.270 nan 0.000 0.436 108 I N -0.393 120.162 120.570 -0.024 0.000 2.252 108 I HA -0.151 3.922 4.170 -0.161 0.000 0.245 108 I C 2.385 178.429 176.117 -0.122 0.000 1.102 108 I CA 1.392 62.650 61.300 -0.071 0.000 1.385 108 I CB -0.466 37.497 38.000 -0.061 0.000 1.064 108 I HN 0.317 nan 8.210 nan 0.000 0.414 109 G N -0.624 108.112 108.800 -0.107 0.000 2.625 109 G HA2 -0.210 3.653 3.960 -0.161 0.000 0.214 109 G HA3 -0.210 3.653 3.960 -0.161 0.000 0.214 109 G C 1.671 176.401 174.900 -0.283 0.000 1.132 109 G CA 0.804 45.818 45.100 -0.143 0.000 0.782 109 G HN 0.362 nan 8.290 nan 0.000 0.538 110 S N -0.641 114.732 115.700 -0.546 0.000 2.419 110 S HA -0.045 4.328 4.470 -0.161 0.000 0.233 110 S C 2.122 176.408 174.600 -0.525 0.000 1.016 110 S CA 1.715 59.261 58.200 -1.091 0.000 0.974 110 S CB -0.100 62.481 63.200 -1.030 0.000 0.786 110 S HN 0.391 nan 8.310 nan 0.000 0.492 111 K N -0.540 119.674 120.400 -0.310 0.000 2.493 111 K HA 0.227 4.451 4.320 -0.161 0.000 0.201 111 K C 1.095 177.611 176.600 -0.140 0.000 1.355 111 K CA 0.573 56.744 56.287 -0.192 0.000 0.953 111 K CB 0.200 32.611 32.500 -0.147 0.000 1.316 111 K HN 0.337 nan 8.250 nan 0.000 0.522 112 G N 0.833 109.551 108.800 -0.136 0.000 2.535 112 G HA2 0.121 3.985 3.960 -0.161 0.000 0.282 112 G HA3 0.121 3.985 3.960 -0.161 0.000 0.282 112 G C -0.865 173.952 174.900 -0.139 0.000 1.350 112 G CA -0.291 44.746 45.100 -0.106 0.000 1.039 112 G HN 0.106 nan 8.290 nan 0.000 0.509 113 D N 0.243 120.548 120.400 -0.158 0.000 2.473 113 D HA 0.424 4.967 4.640 -0.161 0.000 0.226 113 D C -0.538 175.509 176.300 -0.422 0.000 1.089 113 D CA 0.080 53.911 54.000 -0.281 0.000 0.883 113 D CB 1.410 42.036 40.800 -0.290 0.000 1.029 113 D HN 0.016 nan 8.370 nan 0.000 0.517 114 V N 2.896 122.594 119.914 -0.359 0.000 2.588 114 V HA 0.357 4.380 4.120 -0.161 0.000 0.304 114 V C 0.122 176.031 176.094 -0.309 0.000 1.042 114 V CA -0.945 61.152 62.300 -0.339 0.000 0.877 114 V CB 1.580 33.275 31.823 -0.213 0.000 0.996 114 V HN 0.313 nan 8.190 nan 0.000 0.425 115 F N 2.581 122.403 119.950 -0.213 0.000 2.563 115 F HA 0.150 4.579 4.527 -0.163 0.000 0.363 115 F C 0.753 176.456 175.800 -0.161 0.000 1.123 115 F CA -0.022 57.883 58.000 -0.159 0.000 1.307 115 F CB 0.725 39.655 39.000 -0.117 0.000 1.115 115 F HN 0.195 nan 8.300 nan 0.000 0.592 116 V N 5.648 125.631 119.914 0.115 0.000 2.521 116 V HA 0.149 4.173 4.120 -0.161 0.000 0.286 116 V C 0.296 176.446 176.094 0.094 0.000 1.034 116 V CA 0.027 62.358 62.300 0.052 0.000 1.045 116 V CB 0.045 31.903 31.823 0.058 0.000 0.974 116 V HN 0.582 nan 8.190 nan 0.000 0.480 117 I N 2.899 123.500 120.570 0.053 0.000 3.264 117 I HA 0.868 4.942 4.170 -0.161 0.000 0.315 117 I C -0.435 175.720 176.117 0.064 0.000 1.154 117 I CA -1.151 60.182 61.300 0.055 0.000 0.962 117 I CB 2.580 40.558 38.000 -0.037 0.000 1.265 117 I HN 0.458 nan 8.210 nan 0.000 0.463 118 R N 0.415 120.961 120.500 0.075 0.000 2.762 118 R HA 0.331 4.575 4.340 -0.161 0.000 0.271 118 R C -1.286 175.061 176.300 0.079 0.000 1.038 118 R CA -0.844 55.283 56.100 0.046 0.000 0.906 118 R CB 1.562 31.864 30.300 0.003 0.000 1.259 118 R HN 0.846 nan 8.270 nan 0.000 0.457 119 E N 0.072 120.308 120.200 0.060 0.000 2.271 119 E HA -0.146 4.107 4.350 -0.161 0.000 0.223 119 E C -2.513 174.186 176.600 0.164 0.000 1.223 119 E CA 0.492 57.000 56.400 0.180 0.000 0.704 119 E CB -1.155 28.689 29.700 0.240 0.000 1.194 119 E HN 0.254 nan 8.360 nan 0.000 0.375 120 P HA 0.404 nan 4.420 nan 0.000 0.276 120 P C -0.339 176.619 177.300 -0.571 0.000 1.244 120 P CA -0.289 62.708 63.100 -0.172 0.000 0.801 120 P CB 0.560 32.147 31.700 -0.190 0.000 1.006 121 F N -1.260 118.285 119.950 -0.676 0.000 2.678 121 F HA 0.627 5.056 4.527 -0.163 0.000 0.308 121 F C -1.530 173.967 175.800 -0.505 0.000 1.118 121 F CA -1.351 55.998 58.000 -1.085 0.000 0.959 121 F CB 0.661 39.420 39.000 -0.402 0.000 1.305 121 F HN 0.042 nan 8.300 nan 0.000 0.443 122 I N 2.068 122.462 120.570 -0.293 0.000 2.460 122 I HA 0.638 4.712 4.170 -0.161 0.000 0.298 122 I C -0.250 175.928 176.117 0.101 0.000 0.989 122 I CA -0.687 60.466 61.300 -0.246 0.000 1.173 122 I CB 1.896 39.411 38.000 -0.808 0.000 1.338 122 I HN 0.745 nan 8.210 nan 0.000 0.456 123 S N 4.025 119.875 115.700 0.249 0.000 2.541 123 S HA 0.661 5.034 4.470 -0.161 0.000 0.271 123 S C -1.255 173.686 174.600 0.567 0.000 1.133 123 S CA -0.444 58.047 58.200 0.486 0.000 0.876 123 S CB 1.304 64.887 63.200 0.637 0.000 1.105 123 S HN 0.686 nan 8.310 nan 0.000 0.470 124 c N 2.446 121.344 118.600 0.498 0.000 2.614 124 c HA 0.910 5.384 4.570 -0.161 0.000 0.320 124 c C 0.850 175.007 174.090 0.112 0.000 1.200 124 c CA -0.687 55.855 56.329 0.356 0.000 1.700 124 c CB 1.203 43.881 42.510 0.281 0.000 2.275 124 c HN 0.990 nan 8.230 nan 0.000 0.492 125 S N 0.552 116.192 115.700 -0.099 0.000 2.623 125 S HA 0.330 4.703 4.470 -0.161 0.000 0.287 125 S C 0.939 175.459 174.600 -0.134 0.000 1.123 125 S CA -0.126 57.784 58.200 -0.484 0.000 1.016 125 S CB 0.029 62.561 63.200 -1.112 0.000 1.233 125 S HN 0.926 nan 8.310 nan 0.000 0.512 126 H N 0.002 118.904 119.070 -0.279 0.000 2.556 126 H HA 0.307 4.767 4.556 -0.161 0.000 0.268 126 H C 1.094 176.376 175.328 -0.076 0.000 0.996 126 H CA 0.560 56.544 56.048 -0.107 0.000 1.157 126 H CB -0.522 29.203 29.762 -0.061 0.000 1.355 126 H HN 0.483 nan 8.280 nan 0.000 0.597 127 L N -0.135 120.811 121.223 -0.462 0.000 2.766 127 L HA 0.258 4.502 4.340 -0.161 0.000 0.241 127 L C 0.272 177.064 176.870 -0.130 0.000 1.080 127 L CA 0.164 54.800 54.840 -0.341 0.000 0.909 127 L CB 0.579 42.359 42.059 -0.464 0.000 1.277 127 L HN 0.255 nan 8.230 nan 0.000 0.510 128 E N -1.415 118.746 120.200 -0.065 0.000 2.429 128 E HA 0.402 4.656 4.350 -0.161 0.000 0.280 128 E C -1.707 174.972 176.600 0.132 0.000 1.068 128 E CA -0.933 55.491 56.400 0.040 0.000 0.837 128 E CB 1.777 31.500 29.700 0.039 0.000 1.357 128 E HN -0.151 nan 8.360 nan 0.000 0.455 129 c N 0.588 119.277 118.600 0.148 0.000 2.456 129 c HA 0.722 5.196 4.570 -0.161 0.000 0.325 129 c C -0.437 173.704 174.090 0.085 0.000 1.217 129 c CA -0.528 55.910 56.329 0.183 0.000 1.687 129 c CB 0.753 43.394 42.510 0.218 0.000 2.270 129 c HN 0.562 nan 8.230 nan 0.000 0.499 130 R N 0.893 121.426 120.500 0.055 0.000 2.744 130 R HA 0.626 4.870 4.340 -0.161 0.000 0.279 130 R C -1.086 175.060 176.300 -0.257 0.000 0.977 130 R CA -0.454 55.533 56.100 -0.189 0.000 0.906 130 R CB 2.038 32.059 30.300 -0.464 0.000 1.197 130 R HN 0.656 nan 8.270 nan 0.000 0.463 131 T N 2.691 117.036 114.554 -0.348 0.000 2.767 131 T HA 0.424 4.678 4.350 -0.161 0.000 0.288 131 T C -0.546 173.817 174.700 -0.562 0.000 0.963 131 T CA -0.208 61.696 62.100 -0.327 0.000 1.019 131 T CB 0.240 69.003 68.868 -0.175 0.000 0.923 131 T HN 0.173 nan 8.240 nan 0.000 0.468 132 F N 3.361 122.867 119.950 -0.741 0.000 2.440 132 F HA 0.777 5.207 4.527 -0.162 0.000 0.328 132 F C -0.022 175.339 175.800 -0.732 0.000 1.070 132 F CA -1.108 56.275 58.000 -1.030 0.000 1.011 132 F CB 1.140 39.146 39.000 -1.658 0.000 1.226 132 F HN 0.588 nan 8.300 nan 0.000 0.491 133 F N -0.918 118.824 119.950 -0.346 0.000 2.744 133 F HA 0.574 5.004 4.527 -0.161 0.000 0.311 133 F C -2.154 173.562 175.800 -0.140 0.000 1.144 133 F CA -1.576 56.293 58.000 -0.218 0.000 0.938 133 F CB 0.944 39.816 39.000 -0.214 0.000 1.292 133 F HN 0.155 nan 8.300 nan 0.000 0.444 134 L N 2.981 124.291 121.223 0.144 0.000 2.259 134 L HA 0.447 4.690 4.340 -0.161 0.000 0.288 134 L C 0.514 177.460 176.870 0.126 0.000 1.051 134 L CA -0.648 54.243 54.840 0.086 0.000 0.824 134 L CB 1.319 43.455 42.059 0.128 0.000 1.206 134 L HN 0.955 nan 8.230 nan 0.000 0.429 135 T N -0.548 114.035 114.554 0.048 0.000 2.748 135 T HA 0.073 4.327 4.350 -0.161 0.000 0.304 135 T C 0.638 175.379 174.700 0.068 0.000 1.041 135 T CA -0.454 61.647 62.100 0.001 0.000 1.033 135 T CB 1.088 69.775 68.868 -0.301 0.000 0.995 135 T HN 0.512 nan 8.240 nan 0.000 0.536 136 Q N 0.181 120.043 119.800 0.104 0.000 2.204 136 Q HA 0.227 4.470 4.340 -0.161 0.000 0.209 136 Q C 1.374 177.475 176.000 0.168 0.000 0.861 136 Q CA 0.459 56.352 55.803 0.149 0.000 0.971 136 Q CB 0.440 29.265 28.738 0.144 0.000 1.095 136 Q HN 1.231 nan 8.270 nan 0.000 0.486 137 G N 1.200 110.087 108.800 0.145 0.000 2.249 137 G HA2 -0.192 3.671 3.960 -0.161 0.000 0.273 137 G HA3 -0.192 3.671 3.960 -0.161 0.000 0.273 137 G C 0.062 175.043 174.900 0.135 0.000 1.036 137 G CA 0.464 45.660 45.100 0.160 0.000 0.824 137 G HN 0.605 nan 8.290 nan 0.000 0.504 138 A N -1.161 121.780 122.820 0.202 0.000 2.608 138 A HA 0.805 5.028 4.320 -0.161 0.000 0.292 138 A C -0.509 177.156 177.584 0.134 0.000 1.066 138 A CA -0.690 51.420 52.037 0.121 0.000 0.676 138 A CB 1.071 20.134 19.000 0.104 0.000 1.277 138 A HN 0.824 nan 8.150 nan 0.000 0.413 139 L N 1.141 122.365 121.223 0.002 0.000 2.334 139 L HA 0.530 4.774 4.340 -0.161 0.000 0.270 139 L C -0.122 176.672 176.870 -0.127 0.000 1.018 139 L CA -0.852 53.926 54.840 -0.103 0.000 0.811 139 L CB 1.269 43.210 42.059 -0.198 0.000 1.271 139 L HN 0.677 nan 8.230 nan 0.000 0.443 140 L N 1.722 122.824 121.223 -0.202 0.000 2.483 140 L HA 0.017 4.260 4.340 -0.161 0.000 0.275 140 L C 0.825 177.579 176.870 -0.194 0.000 1.220 140 L CA 0.266 54.919 54.840 -0.311 0.000 0.833 140 L CB -0.098 41.776 42.059 -0.307 0.000 1.102 140 L HN 0.781 nan 8.230 nan 0.000 0.490 141 N N 1.014 119.605 118.700 -0.181 0.000 2.758 141 N HA -0.204 4.440 4.740 -0.161 0.000 0.248 141 N C -1.074 174.421 175.510 -0.025 0.000 1.076 141 N CA 1.043 54.080 53.050 -0.021 0.000 0.696 141 N CB -0.753 37.725 38.487 -0.015 0.000 0.979 141 N HN 0.823 nan 8.380 nan 0.000 0.550 142 D N -1.384 118.998 120.400 -0.030 0.000 2.736 142 D HA 0.294 4.838 4.640 -0.161 0.000 0.223 142 D C 0.950 177.256 176.300 0.011 0.000 1.231 142 D CA -0.338 53.667 54.000 0.009 0.000 0.818 142 D CB 0.831 41.651 40.800 0.033 0.000 1.587 142 D HN 0.184 nan 8.370 nan 0.000 0.463 143 K N 0.878 121.263 120.400 -0.025 0.000 2.280 143 K HA -0.171 4.052 4.320 -0.161 0.000 0.202 143 K C 0.632 177.129 176.600 -0.171 0.000 1.047 143 K CA 1.327 57.550 56.287 -0.107 0.000 0.942 143 K CB -0.251 32.138 32.500 -0.185 0.000 0.739 143 K HN 0.455 nan 8.250 nan 0.000 0.457 144 H N 0.993 120.054 119.070 -0.015 0.000 2.559 144 H HA 0.014 4.473 4.556 -0.161 0.000 0.273 144 H C 1.980 177.306 175.328 -0.004 0.000 1.000 144 H CA 1.167 57.198 56.048 -0.028 0.000 1.195 144 H CB 0.245 29.974 29.762 -0.056 0.000 1.368 144 H HN 0.489 nan 8.280 nan 0.000 0.592 145 S N -0.121 115.632 115.700 0.087 0.000 2.515 145 S HA -0.118 4.256 4.470 -0.161 0.000 0.231 145 S C 1.017 175.705 174.600 0.146 0.000 0.987 145 S CA -0.084 58.175 58.200 0.098 0.000 0.936 145 S CB -0.386 62.822 63.200 0.013 0.000 0.766 145 S HN 0.319 nan 8.310 nan 0.000 0.528 146 N N 1.791 120.547 118.700 0.092 0.000 2.412 146 N HA 0.345 4.988 4.740 -0.161 0.000 0.258 146 N C 1.112 176.666 175.510 0.074 0.000 1.236 146 N CA 1.517 54.614 53.050 0.078 0.000 0.882 146 N CB -0.025 38.474 38.487 0.020 0.000 1.066 146 N HN 0.456 nan 8.380 nan 0.000 0.465 147 G N 1.762 110.602 108.800 0.066 0.000 2.159 147 G HA2 -0.301 3.563 3.960 -0.161 0.000 0.256 147 G HA3 -0.301 3.563 3.960 -0.161 0.000 0.256 147 G C 0.741 175.680 174.900 0.065 0.000 0.977 147 G CA 0.756 45.886 45.100 0.050 0.000 0.652 147 G HN 0.853 nan 8.290 nan 0.000 0.531 148 T N -1.993 112.619 114.554 0.096 0.000 3.160 148 T HA 0.270 4.524 4.350 -0.161 0.000 0.257 148 T C 2.072 176.815 174.700 0.072 0.000 1.147 148 T CA 1.063 63.227 62.100 0.106 0.000 1.064 148 T CB 0.784 69.742 68.868 0.150 0.000 0.949 148 T HN 0.765 nan 8.240 nan 0.000 0.526 149 V N 0.684 120.617 119.914 0.031 0.000 2.594 149 V HA 0.024 4.048 4.120 -0.161 0.000 0.253 149 V C 1.309 177.401 176.094 -0.003 0.000 1.069 149 V CA 1.055 63.350 62.300 -0.008 0.000 1.082 149 V CB -0.566 31.231 31.823 -0.043 0.000 0.680 149 V HN 0.557 nan 8.190 nan 0.000 0.469 150 K N 0.665 121.071 120.400 0.010 0.000 2.484 150 K HA -0.058 4.165 4.320 -0.161 0.000 0.280 150 K C 0.792 177.390 176.600 -0.004 0.000 1.013 150 K CA 0.447 56.732 56.287 -0.003 0.000 1.029 150 K CB 0.519 33.024 32.500 0.009 0.000 0.902 150 K HN 0.316 nan 8.250 nan 0.000 0.481 151 D N 3.587 123.964 120.400 -0.039 0.000 2.162 151 D HA -0.037 4.506 4.640 -0.161 0.000 0.203 151 D C 0.012 176.273 176.300 -0.065 0.000 0.967 151 D CA 1.263 55.241 54.000 -0.037 0.000 0.840 151 D CB 0.325 41.091 40.800 -0.057 0.000 0.972 151 D HN 0.459 nan 8.370 nan 0.000 0.482 152 R N -0.231 120.153 120.500 -0.192 0.000 2.575 152 R HA 0.497 4.741 4.340 -0.161 0.000 0.293 152 R C -0.640 175.535 176.300 -0.209 0.000 0.983 152 R CA -0.443 55.423 56.100 -0.388 0.000 0.887 152 R CB 2.476 32.144 30.300 -1.053 0.000 1.184 152 R HN -0.022 nan 8.270 nan 0.000 0.445 153 S N 0.846 116.524 115.700 -0.037 0.000 2.615 153 S HA 0.431 4.805 4.470 -0.161 0.000 0.269 153 S C -2.497 172.109 174.600 0.010 0.000 1.161 153 S CA -1.091 57.096 58.200 -0.022 0.000 0.817 153 S CB 2.017 65.258 63.200 0.069 0.000 1.131 153 S HN 0.362 nan 8.310 nan 0.000 0.467 154 P HA 0.121 nan 4.420 nan 0.000 0.237 154 P C 0.304 177.438 177.300 -0.276 0.000 1.178 154 P CA 0.690 63.625 63.100 -0.274 0.000 0.766 154 P CB -0.376 31.084 31.700 -0.400 0.000 0.876 155 Y N -0.322 120.049 120.300 0.118 0.000 2.510 155 Y HA 0.184 4.636 4.550 -0.163 0.000 0.273 155 Y C 1.433 177.394 175.900 0.101 0.000 1.119 155 Y CA -0.429 57.729 58.100 0.096 0.000 1.286 155 Y CB -0.533 37.978 38.460 0.086 0.000 1.061 155 Y HN -0.208 nan 8.280 nan 0.000 0.542 156 R N 1.631 122.262 120.500 0.219 0.000 2.489 156 R HA 0.258 4.502 4.340 -0.161 0.000 0.287 156 R C 0.055 176.422 176.300 0.112 0.000 1.053 156 R CA 0.458 56.662 56.100 0.174 0.000 1.036 156 R CB 0.212 30.641 30.300 0.215 0.000 0.966 156 R HN 0.154 nan 8.270 nan 0.000 0.432 157 T N -0.123 114.457 114.554 0.044 0.000 2.893 157 T HA 0.328 4.581 4.350 -0.161 0.000 0.293 157 T C -0.578 174.014 174.700 -0.180 0.000 1.027 157 T CA -1.023 61.062 62.100 -0.025 0.000 0.988 157 T CB 1.497 70.430 68.868 0.109 0.000 1.043 157 T HN 0.298 nan 8.240 nan 0.000 0.461 158 L N 3.445 124.498 121.223 -0.285 0.000 2.313 158 L HA 0.646 4.889 4.340 -0.161 0.000 0.282 158 L C -0.570 175.930 176.870 -0.616 0.000 1.092 158 L CA 0.092 54.704 54.840 -0.380 0.000 0.831 158 L CB -0.156 41.739 42.059 -0.273 0.000 1.159 158 L HN 0.799 nan 8.230 nan 0.000 0.442 159 M N 3.418 122.520 119.600 -0.831 0.000 2.691 159 M HA 0.630 5.014 4.480 -0.161 0.000 0.293 159 M C -0.549 174.919 176.300 -1.386 0.000 1.259 159 M CA -0.706 54.016 55.300 -0.965 0.000 0.827 159 M CB 2.539 34.675 32.600 -0.774 0.000 1.753 159 M HN 0.642 nan 8.290 nan 0.000 0.465 160 S N 0.131 115.214 115.700 -1.029 0.000 2.564 160 S HA 0.895 5.268 4.470 -0.161 0.000 0.274 160 S C -0.881 173.446 174.600 -0.455 0.000 1.124 160 S CA -0.824 56.759 58.200 -1.030 0.000 0.869 160 S CB 1.804 64.064 63.200 -1.565 0.000 1.105 160 S HN 1.097 nan 8.310 nan 0.000 0.472 161 C N -1.184 117.956 119.300 -0.267 0.000 3.323 161 C HA 0.896 5.259 4.460 -0.161 0.000 0.324 161 C C -3.196 171.687 174.990 -0.178 0.000 1.428 161 C CA -2.116 56.829 59.018 -0.122 0.000 1.368 161 C CB 0.568 28.337 27.740 0.048 0.000 1.731 161 C HN 0.669 nan 8.230 nan 0.000 0.455 162 P HA 0.217 nan 4.420 nan 0.000 0.269 162 P C -0.216 177.016 177.300 -0.112 0.000 1.209 162 P CA 0.069 63.101 63.100 -0.114 0.000 0.776 162 P CB 0.346 31.998 31.700 -0.080 0.000 0.876 163 V N 2.921 122.772 119.914 -0.106 0.000 2.617 163 V HA 0.187 4.211 4.120 -0.161 0.000 0.304 163 V C 1.726 177.744 176.094 -0.128 0.000 1.040 163 V CA 2.138 64.373 62.300 -0.110 0.000 1.149 163 V CB -0.527 31.255 31.823 -0.069 0.000 0.914 163 V HN 1.050 nan 8.190 nan 0.000 0.487 164 G N 3.625 112.351 108.800 -0.124 0.000 2.176 164 G HA2 -0.200 3.663 3.960 -0.161 0.000 0.253 164 G HA3 -0.200 3.663 3.960 -0.161 0.000 0.253 164 G C 0.033 174.872 174.900 -0.101 0.000 0.979 164 G CA 0.195 45.221 45.100 -0.123 0.000 0.641 164 G HN 0.680 nan 8.290 nan 0.000 0.530 165 E N 0.532 120.673 120.200 -0.099 0.000 2.242 165 E HA 0.617 4.871 4.350 -0.161 0.000 0.275 165 E C 0.626 177.161 176.600 -0.107 0.000 1.002 165 E CA -0.210 56.137 56.400 -0.088 0.000 0.841 165 E CB 1.442 31.098 29.700 -0.075 0.000 1.109 165 E HN 0.616 nan 8.360 nan 0.000 0.394 166 A N 4.057 126.816 122.820 -0.102 0.000 2.511 166 A HA 0.176 4.400 4.320 -0.161 0.000 0.242 166 A C -2.046 175.438 177.584 -0.167 0.000 1.069 166 A CA -1.069 50.887 52.037 -0.134 0.000 0.763 166 A CB -0.282 18.650 19.000 -0.114 0.000 1.001 166 A HN 0.338 nan 8.150 nan 0.000 0.498 167 P HA 0.119 nan 4.420 nan 0.000 0.277 167 P C 0.076 177.303 177.300 -0.122 0.000 1.354 167 P CA 0.238 63.166 63.100 -0.286 0.000 0.891 167 P CB 0.938 32.091 31.700 -0.911 0.000 1.058 168 S N 3.710 119.345 115.700 -0.108 0.000 4.422 168 S HA 0.171 4.544 4.470 -0.161 0.000 0.210 168 S C 0.680 175.047 174.600 -0.388 0.000 1.082 168 S CA -0.208 57.745 58.200 -0.411 0.000 1.813 168 S CB -0.557 62.408 63.200 -0.391 0.000 0.877 168 S HN 0.242 nan 8.310 nan 0.000 0.755 169 Y N 2.952 123.209 120.300 -0.072 0.000 4.839 169 Y HA -0.235 4.219 4.550 -0.159 0.000 0.211 169 Y C 1.257 177.145 175.900 -0.020 0.000 0.979 169 Y CA 1.379 59.453 58.100 -0.044 0.000 1.868 169 Y CB -2.275 36.144 38.460 -0.068 0.000 1.589 169 Y HN 0.858 nan 8.280 nan 0.000 0.537 170 N N -1.894 116.858 118.700 0.087 0.000 2.143 170 N HA 0.146 4.789 4.740 -0.161 0.000 0.229 170 N C -0.619 174.923 175.510 0.053 0.000 1.294 170 N CA 0.316 53.400 53.050 0.055 0.000 0.883 170 N CB 0.419 38.920 38.487 0.022 0.000 1.148 170 N HN 0.071 nan 8.380 nan 0.000 0.511 171 S N 0.663 116.427 115.700 0.106 0.000 2.454 171 S HA 0.388 4.762 4.470 -0.161 0.000 0.306 171 S C -0.420 174.211 174.600 0.052 0.000 1.100 171 S CA -0.779 57.493 58.200 0.119 0.000 1.087 171 S CB 2.282 65.692 63.200 0.349 0.000 1.019 171 S HN 0.318 nan 8.310 nan 0.000 0.480 172 R N 1.971 122.428 120.500 -0.072 0.000 2.357 172 R HA 0.349 4.593 4.340 -0.161 0.000 0.296 172 R C -0.894 175.339 176.300 -0.112 0.000 1.052 172 R CA -0.474 55.577 56.100 -0.082 0.000 0.988 172 R CB 0.426 30.624 30.300 -0.171 0.000 1.025 172 R HN 0.580 nan 8.270 nan 0.000 0.469 173 F N 3.853 123.724 119.950 -0.130 0.000 2.427 173 F HA 0.163 4.593 4.527 -0.161 0.000 0.352 173 F C 0.481 176.195 175.800 -0.143 0.000 1.100 173 F CA 0.078 57.993 58.000 -0.141 0.000 1.191 173 F CB 1.130 40.083 39.000 -0.079 0.000 1.128 173 F HN 0.671 nan 8.300 nan 0.000 0.533 174 E N 2.445 121.992 120.200 -1.087 0.000 2.280 174 E HA 0.184 4.438 4.350 -0.161 0.000 0.197 174 E C -0.118 175.982 176.600 -0.833 0.000 0.913 174 E CA 0.282 56.257 56.400 -0.707 0.000 0.995 174 E CB 0.495 29.945 29.700 -0.416 0.000 0.991 174 E HN 0.498 nan 8.360 nan 0.000 0.484 175 S N -0.470 114.563 115.700 -1.111 0.000 2.587 175 S HA 0.363 4.737 4.470 -0.161 0.000 0.269 175 S C -1.355 173.070 174.600 -0.292 0.000 1.154 175 S CA -0.646 57.257 58.200 -0.495 0.000 0.824 175 S CB 1.657 64.718 63.200 -0.231 0.000 1.118 175 S HN -0.067 nan 8.310 nan 0.000 0.462 176 V N 2.077 122.016 119.914 0.042 0.000 2.461 176 V HA 0.789 4.813 4.120 -0.161 0.000 0.275 176 V C 0.290 176.333 176.094 -0.087 0.000 1.047 176 V CA 0.189 62.523 62.300 0.057 0.000 0.955 176 V CB 0.250 32.133 31.823 0.101 0.000 0.988 176 V HN 1.022 nan 8.190 nan 0.000 0.471 177 A N 5.286 128.051 122.820 -0.092 0.000 2.565 177 A HA 0.586 4.810 4.320 -0.161 0.000 0.298 177 A C -0.380 177.183 177.584 -0.035 0.000 1.062 177 A CA -0.708 51.218 52.037 -0.185 0.000 0.723 177 A CB 1.040 19.946 19.000 -0.156 0.000 1.282 177 A HN 1.011 nan 8.150 nan 0.000 0.400 178 W N 1.261 122.573 121.300 0.020 0.000 3.008 178 W HA 0.544 5.110 4.660 -0.158 0.000 0.355 178 W C -0.008 176.543 176.519 0.054 0.000 1.095 178 W CA 0.314 57.679 57.345 0.034 0.000 1.738 178 W CB 0.219 29.694 29.460 0.026 0.000 1.091 178 W HN 0.841 nan 8.180 nan 0.000 0.574 179 S N 0.847 116.620 115.700 0.121 0.000 2.533 179 S HA 0.718 5.091 4.470 -0.161 0.000 0.271 179 S C -1.109 173.496 174.600 0.008 0.000 1.143 179 S CA -0.055 58.233 58.200 0.146 0.000 0.891 179 S CB 1.421 64.745 63.200 0.206 0.000 1.105 179 S HN 0.364 nan 8.310 nan 0.000 0.468 180 A N 2.118 124.977 122.820 0.066 0.000 2.609 180 A HA 0.938 5.161 4.320 -0.161 0.000 0.291 180 A C -0.689 176.884 177.584 -0.018 0.000 1.096 180 A CA -0.514 51.545 52.037 0.036 0.000 0.684 180 A CB 1.486 20.545 19.000 0.099 0.000 1.282 180 A HN 1.173 nan 8.150 nan 0.000 0.412 181 S N -1.253 114.417 115.700 -0.050 0.000 2.607 181 S HA 0.914 5.288 4.470 -0.161 0.000 0.273 181 S C -1.125 173.433 174.600 -0.070 0.000 1.148 181 S CA 0.273 58.360 58.200 -0.188 0.000 0.833 181 S CB 1.713 64.832 63.200 -0.135 0.000 1.130 181 S HN 2.539 nan 8.310 nan 0.000 0.470 182 A N 0.699 123.461 122.820 -0.096 0.000 2.605 182 A HA 0.850 5.073 4.320 -0.161 0.000 0.294 182 A C -0.765 176.881 177.584 0.103 0.000 1.062 182 A CA -0.243 51.733 52.037 -0.101 0.000 0.682 182 A CB 0.487 19.032 19.000 -0.758 0.000 1.278 182 A HN 2.196 nan 8.150 nan 0.000 0.410 183 c N -0.101 118.679 118.600 0.301 0.000 3.253 183 c HA 0.811 5.285 4.570 -0.161 0.000 0.342 183 c C -1.116 173.131 174.090 0.262 0.000 1.306 183 c CA -0.720 55.830 56.329 0.367 0.000 1.207 183 c CB 0.987 43.633 42.510 0.227 0.000 1.479 183 c HN 1.222 nan 8.230 nan 0.000 0.469 184 H N 1.449 120.438 119.070 -0.135 0.000 2.489 184 H HA 0.409 4.868 4.556 -0.161 0.000 0.343 184 H C -0.341 174.889 175.328 -0.164 0.000 1.086 184 H CA 0.273 56.055 56.048 -0.442 0.000 1.198 184 H CB 2.109 31.189 29.762 -1.137 0.000 1.490 184 H HN 0.953 nan 8.280 nan 0.000 0.504 185 D N 2.432 122.727 120.400 -0.175 0.000 2.328 185 D HA 0.115 4.659 4.640 -0.161 0.000 0.221 185 D C 1.421 177.722 176.300 0.002 0.000 1.072 185 D CA 0.592 54.577 54.000 -0.024 0.000 0.850 185 D CB 0.321 41.114 40.800 -0.013 0.000 0.922 185 D HN 0.890 nan 8.370 nan 0.000 0.516 186 G N 0.113 108.985 108.800 0.121 0.000 2.232 186 G HA2 -0.312 3.552 3.960 -0.161 0.000 0.226 186 G HA3 -0.312 3.552 3.960 -0.161 0.000 0.226 186 G C 0.973 175.808 174.900 -0.109 0.000 0.996 186 G CA 0.391 45.481 45.100 -0.015 0.000 0.626 186 G HN 0.358 nan 8.290 nan 0.000 0.509 187 M N -0.191 119.331 119.600 -0.130 0.000 2.564 187 M HA 0.442 4.826 4.480 -0.161 0.000 0.254 187 M C 1.069 177.222 176.300 -0.245 0.000 1.299 187 M CA 1.219 56.466 55.300 -0.088 0.000 1.143 187 M CB 1.551 34.150 32.600 -0.001 0.000 1.427 187 M HN 0.628 nan 8.290 nan 0.000 0.538 188 G N -0.813 107.559 108.800 -0.713 0.000 2.601 188 G HA2 0.423 4.286 3.960 -0.161 0.000 0.291 188 G HA3 0.423 4.286 3.960 -0.161 0.000 0.291 188 G C -2.408 171.850 174.900 -1.070 0.000 1.456 188 G CA -0.823 43.726 45.100 -0.918 0.000 0.804 188 G HN 0.176 nan 8.290 nan 0.000 0.499 189 W N 0.257 121.256 121.300 -0.502 0.000 2.311 189 W HA 0.527 5.091 4.660 -0.160 0.000 0.310 189 W C 0.216 176.651 176.519 -0.141 0.000 1.274 189 W CA -0.407 56.844 57.345 -0.157 0.000 1.215 189 W CB 1.559 31.053 29.460 0.057 0.000 1.227 189 W HN 0.389 nan 8.180 nan 0.000 0.523 190 L N 5.442 126.849 121.223 0.306 0.000 2.275 190 L HA 0.592 4.836 4.340 -0.161 0.000 0.288 190 L C 0.276 177.267 176.870 0.202 0.000 1.046 190 L CA 0.025 55.029 54.840 0.274 0.000 0.805 190 L CB 0.747 42.937 42.059 0.220 0.000 1.193 190 L HN 0.403 nan 8.230 nan 0.000 0.426 191 T N 3.188 117.812 114.554 0.116 0.000 2.887 191 T HA 0.734 4.987 4.350 -0.161 0.000 0.288 191 T C -0.339 174.364 174.700 0.005 0.000 1.021 191 T CA -0.613 61.501 62.100 0.025 0.000 1.000 191 T CB 1.221 70.081 68.868 -0.013 0.000 1.034 191 T HN 0.473 nan 8.240 nan 0.000 0.467 192 I N 1.711 122.268 120.570 -0.023 0.000 2.447 192 I HA 0.611 4.685 4.170 -0.161 0.000 0.287 192 I C 0.272 176.350 176.117 -0.064 0.000 1.023 192 I CA -0.930 60.349 61.300 -0.035 0.000 1.083 192 I CB 2.004 39.989 38.000 -0.025 0.000 1.245 192 I HN 0.987 nan 8.210 nan 0.000 0.434 193 G N 7.207 115.949 108.800 -0.095 0.000 2.683 193 G HA2 0.715 4.579 3.960 -0.161 0.000 0.299 193 G HA3 0.715 4.579 3.960 -0.161 0.000 0.299 193 G C -0.921 173.847 174.900 -0.220 0.000 1.432 193 G CA -0.370 44.642 45.100 -0.147 0.000 0.978 193 G HN 0.468 nan 8.290 nan 0.000 0.513 194 I N 2.055 122.414 120.570 -0.351 0.000 2.321 194 I HA 0.501 4.575 4.170 -0.161 0.000 0.291 194 I C 0.431 175.942 176.117 -1.009 0.000 0.998 194 I CA -0.200 60.753 61.300 -0.579 0.000 1.227 194 I CB 1.775 39.396 38.000 -0.632 0.000 1.368 194 I HN 0.458 nan 8.210 nan 0.000 0.466 195 S N 3.477 118.730 115.700 -0.745 0.000 2.851 195 S HA 0.965 5.339 4.470 -0.161 0.000 0.313 195 S C -0.310 174.174 174.600 -0.194 0.000 1.163 195 S CA 0.174 57.969 58.200 -0.675 0.000 0.850 195 S CB 1.725 64.756 63.200 -0.283 0.000 1.245 195 S HN 1.127 nan 8.310 nan 0.000 0.558 196 G N 1.274 110.150 108.800 0.127 0.000 2.631 196 G HA2 -0.011 3.853 3.960 -0.161 0.000 0.504 196 G HA3 -0.011 3.853 3.960 -0.161 0.000 0.504 196 G C -3.284 171.821 174.900 0.341 0.000 1.306 196 G CA -0.451 44.758 45.100 0.180 0.000 0.897 196 G HN 0.668 nan 8.290 nan 0.000 0.520 197 P HA 0.335 nan 4.420 nan 0.000 0.276 197 P C 0.010 177.401 177.300 0.151 0.000 1.244 197 P CA -0.141 63.038 63.100 0.133 0.000 0.801 197 P CB 0.777 32.514 31.700 0.062 0.000 1.006 198 D N 0.689 121.110 120.400 0.035 0.000 2.182 198 D HA -0.149 4.394 4.640 -0.161 0.000 0.201 198 D C 1.336 177.643 176.300 0.011 0.000 0.986 198 D CA 1.450 55.442 54.000 -0.013 0.000 0.847 198 D CB -0.498 40.239 40.800 -0.105 0.000 0.942 198 D HN 0.509 nan 8.370 nan 0.000 0.467 199 N N -0.470 118.234 118.700 0.006 0.000 2.322 199 N HA 0.085 4.729 4.740 -0.161 0.000 0.194 199 N C 0.696 176.210 175.510 0.006 0.000 1.126 199 N CA 0.394 53.440 53.050 -0.007 0.000 0.845 199 N CB 0.480 38.958 38.487 -0.016 0.000 0.976 199 N HN 0.070 nan 8.380 nan 0.000 0.475 200 G N -1.149 107.673 108.800 0.037 0.000 5.515 200 G HA2 0.486 4.349 3.960 -0.161 0.000 0.198 200 G HA3 0.486 4.349 3.960 -0.161 0.000 0.198 200 G C -0.321 174.615 174.900 0.059 0.000 0.858 200 G CA -0.067 45.054 45.100 0.035 0.000 0.634 200 G HN 0.483 nan 8.290 nan 0.000 0.290 201 A N -0.115 122.763 122.820 0.096 0.000 2.406 201 A HA 0.695 4.919 4.320 -0.161 0.000 0.243 201 A C 0.004 177.592 177.584 0.007 0.000 1.082 201 A CA 0.101 52.196 52.037 0.097 0.000 0.786 201 A CB 0.990 20.108 19.000 0.197 0.000 1.029 201 A HN 0.881 nan 8.150 nan 0.000 0.495 202 V N 0.901 120.783 119.914 -0.054 0.000 2.531 202 V HA 0.572 4.596 4.120 -0.161 0.000 0.301 202 V C 0.413 176.439 176.094 -0.113 0.000 1.034 202 V CA -0.293 61.975 62.300 -0.053 0.000 0.865 202 V CB 1.471 33.276 31.823 -0.029 0.000 0.995 202 V HN 1.231 nan 8.190 nan 0.000 0.424 203 A N 4.700 127.473 122.820 -0.078 0.000 2.362 203 A HA 0.689 4.913 4.320 -0.161 0.000 0.276 203 A C -0.381 177.167 177.584 -0.060 0.000 1.153 203 A CA -0.270 51.713 52.037 -0.089 0.000 0.813 203 A CB 0.603 19.578 19.000 -0.043 0.000 1.081 203 A HN 0.705 nan 8.150 nan 0.000 0.507 204 V N 4.491 124.362 119.914 -0.071 0.000 2.370 204 V HA 0.284 4.307 4.120 -0.161 0.000 0.279 204 V C -0.434 175.643 176.094 -0.028 0.000 1.029 204 V CA -0.302 61.974 62.300 -0.040 0.000 0.870 204 V CB 0.938 32.740 31.823 -0.036 0.000 0.984 204 V HN 0.728 nan 8.190 nan 0.000 0.451 205 L N 6.274 127.491 121.223 -0.010 0.000 2.295 205 L HA 0.556 4.800 4.340 -0.161 0.000 0.285 205 L C 0.138 177.028 176.870 0.033 0.000 1.035 205 L CA 0.177 55.022 54.840 0.007 0.000 0.806 205 L CB 1.242 43.302 42.059 0.002 0.000 1.214 205 L HN 0.534 nan 8.230 nan 0.000 0.426 206 K N 2.792 123.227 120.400 0.058 0.000 2.371 206 K HA 0.480 4.704 4.320 -0.161 0.000 0.251 206 K C -1.699 175.005 176.600 0.172 0.000 0.934 206 K CA -0.775 55.566 56.287 0.091 0.000 0.798 206 K CB 2.527 35.063 32.500 0.060 0.000 1.204 206 K HN 0.410 nan 8.250 nan 0.000 0.427 207 Y N 2.600 122.918 120.300 0.029 0.000 2.338 207 Y HA 0.161 4.615 4.550 -0.161 0.000 0.333 207 Y C -0.321 175.611 175.900 0.053 0.000 0.968 207 Y CA -0.497 57.624 58.100 0.036 0.000 1.123 207 Y CB 1.045 39.505 38.460 -0.001 0.000 1.165 207 Y HN 0.732 nan 8.280 nan 0.000 0.452 208 N N 4.063 122.579 118.700 -0.308 0.000 2.708 208 N HA -0.218 4.426 4.740 -0.161 0.000 0.249 208 N C 0.885 176.394 175.510 -0.002 0.000 1.097 208 N CA 1.655 54.615 53.050 -0.149 0.000 0.710 208 N CB -1.286 37.101 38.487 -0.168 0.000 1.032 208 N HN 1.336 nan 8.380 nan 0.000 0.551 209 G N -1.665 107.154 108.800 0.033 0.000 2.179 209 G HA2 -0.306 3.557 3.960 -0.161 0.000 0.260 209 G HA3 -0.306 3.557 3.960 -0.161 0.000 0.260 209 G C -0.010 174.927 174.900 0.062 0.000 0.977 209 G CA 0.481 45.611 45.100 0.050 0.000 0.641 209 G HN 0.416 nan 8.290 nan 0.000 0.533 210 I N 1.448 122.060 120.570 0.070 0.000 2.377 210 I HA 0.420 4.494 4.170 -0.161 0.000 0.293 210 I C 1.140 177.302 176.117 0.075 0.000 0.987 210 I CA -1.650 59.692 61.300 0.070 0.000 1.185 210 I CB 1.289 39.333 38.000 0.073 0.000 1.341 210 I HN 0.010 nan 8.210 nan 0.000 0.455 211 I N 5.786 126.390 120.570 0.057 0.000 2.668 211 I HA -0.050 4.023 4.170 -0.161 0.000 0.285 211 I C 1.320 177.462 176.117 0.042 0.000 1.168 211 I CA 0.513 61.840 61.300 0.045 0.000 1.424 211 I CB 0.573 38.593 38.000 0.032 0.000 1.377 211 I HN 0.737 nan 8.210 nan 0.000 0.560 212 T N -0.291 114.286 114.554 0.039 0.000 2.958 212 T HA 0.250 4.504 4.350 -0.161 0.000 0.256 212 T C 0.165 174.863 174.700 -0.003 0.000 0.983 212 T CA -0.225 61.888 62.100 0.021 0.000 0.924 212 T CB 0.548 69.434 68.868 0.029 0.000 1.136 212 T HN 0.544 nan 8.240 nan 0.000 0.506 213 D N 0.651 121.049 120.400 -0.003 0.000 2.710 213 D HA 0.461 5.005 4.640 -0.161 0.000 0.276 213 D C -1.450 174.844 176.300 -0.010 0.000 1.267 213 D CA -0.083 53.908 54.000 -0.014 0.000 0.772 213 D CB 2.138 42.920 40.800 -0.029 0.000 1.299 213 D HN 0.312 nan 8.370 nan 0.000 0.421 214 T N -1.243 113.304 114.554 -0.011 0.000 2.903 214 T HA 0.818 5.072 4.350 -0.161 0.000 0.299 214 T C -0.532 174.166 174.700 -0.003 0.000 1.093 214 T CA -0.680 61.415 62.100 -0.009 0.000 1.002 214 T CB 1.083 69.948 68.868 -0.006 0.000 1.127 214 T HN 0.300 nan 8.240 nan 0.000 0.488 215 I N 1.213 121.788 120.570 0.008 0.000 2.512 215 I HA 0.453 4.527 4.170 -0.161 0.000 0.287 215 I C -0.340 175.815 176.117 0.063 0.000 1.069 215 I CA -0.887 60.436 61.300 0.038 0.000 1.056 215 I CB 2.319 40.351 38.000 0.053 0.000 1.229 215 I HN 0.617 nan 8.210 nan 0.000 0.429 216 K N 3.502 123.952 120.400 0.083 0.000 2.118 216 K HA 0.380 4.603 4.320 -0.161 0.000 0.267 216 K C 0.226 176.926 176.600 0.167 0.000 0.991 216 K CA -0.346 55.995 56.287 0.090 0.000 0.916 216 K CB 1.509 34.048 32.500 0.065 0.000 1.041 216 K HN 0.565 nan 8.250 nan 0.000 0.455 217 S N 3.037 118.790 115.700 0.088 0.000 2.626 217 S HA -0.095 4.278 4.470 -0.161 0.000 0.303 217 S C 0.473 175.122 174.600 0.081 0.000 1.256 217 S CA 0.251 58.452 58.200 0.001 0.000 1.069 217 S CB 0.071 63.236 63.200 -0.058 0.000 0.807 217 S HN 0.696 nan 8.310 nan 0.000 0.500 218 W N 5.617 126.906 121.300 -0.018 0.000 3.058 218 W HA 0.483 5.048 4.660 -0.159 0.000 0.306 218 W C 1.175 177.675 176.519 -0.033 0.000 1.188 218 W CA -0.517 56.811 57.345 -0.028 0.000 1.651 218 W CB 0.222 29.658 29.460 -0.040 0.000 1.051 218 W HN 0.476 nan 8.180 nan 0.000 0.592 219 R N 1.084 121.308 120.500 -0.460 0.000 2.476 219 R HA 0.091 4.334 4.340 -0.161 0.000 0.276 219 R C 0.090 176.265 176.300 -0.208 0.000 0.941 219 R CA 0.078 55.990 56.100 -0.313 0.000 1.088 219 R CB -0.912 29.128 30.300 -0.433 0.000 1.216 219 R HN 0.179 nan 8.270 nan 0.000 0.533 220 N N 1.964 120.555 118.700 -0.181 0.000 2.740 220 N HA -0.211 4.433 4.740 -0.161 0.000 0.248 220 N C -0.586 174.861 175.510 -0.105 0.000 1.062 220 N CA 0.820 53.808 53.050 -0.104 0.000 0.704 220 N CB -1.234 37.216 38.487 -0.061 0.000 0.968 220 N HN 0.240 nan 8.380 nan 0.000 0.547 221 N N 0.613 119.226 118.700 -0.145 0.000 2.751 221 N HA 0.259 4.903 4.740 -0.161 0.000 0.234 221 N C -0.329 175.121 175.510 -0.100 0.000 1.403 221 N CA -0.368 52.613 53.050 -0.115 0.000 0.747 221 N CB -0.133 38.278 38.487 -0.126 0.000 1.326 221 N HN 0.290 nan 8.380 nan 0.000 0.532 222 I N 0.657 121.204 120.570 -0.038 0.000 7.179 222 I HA -0.322 3.751 4.170 -0.161 0.000 0.126 222 I C -0.079 176.086 176.117 0.080 0.000 1.827 222 I CA -0.023 61.305 61.300 0.047 0.000 2.067 222 I CB -0.780 37.203 38.000 -0.028 0.000 3.592 222 I HN 0.344 nan 8.210 nan 0.000 0.178 223 L N 6.007 127.266 121.223 0.058 0.000 2.615 223 L HA 0.188 4.432 4.340 -0.161 0.000 0.284 223 L C 0.859 177.813 176.870 0.140 0.000 1.237 223 L CA 1.060 55.891 54.840 -0.015 0.000 0.905 223 L CB 0.153 42.189 42.059 -0.038 0.000 1.149 223 L HN 0.557 nan 8.230 nan 0.000 0.499 224 R N 2.414 122.973 120.500 0.098 0.000 2.692 224 R HA 0.675 4.919 4.340 -0.161 0.000 0.269 224 R C -0.985 175.389 176.300 0.124 0.000 1.030 224 R CA -0.737 55.461 56.100 0.164 0.000 0.882 224 R CB 1.403 31.835 30.300 0.221 0.000 1.250 224 R HN 0.553 nan 8.270 nan 0.000 0.465 225 T N -1.120 113.506 114.554 0.119 0.000 2.565 225 T HA 0.185 4.438 4.350 -0.161 0.000 0.266 225 T C 0.501 175.257 174.700 0.094 0.000 0.905 225 T CA -0.349 61.807 62.100 0.094 0.000 1.122 225 T CB 1.486 70.386 68.868 0.054 0.000 1.437 225 T HN 0.650 nan 8.240 nan 0.000 0.506 226 Q N 0.088 119.917 119.800 0.049 0.000 2.079 226 Q HA -0.018 4.225 4.340 -0.161 0.000 0.200 226 Q C -0.137 175.897 176.000 0.057 0.000 0.974 226 Q CA 1.272 57.100 55.803 0.041 0.000 0.840 226 Q CB 0.057 28.787 28.738 -0.014 0.000 0.898 226 Q HN 0.612 nan 8.270 nan 0.000 0.430 227 E N -0.108 120.095 120.200 0.004 0.000 2.791 227 E HA -0.174 4.079 4.350 -0.161 0.000 0.271 227 E C -0.473 176.064 176.600 -0.105 0.000 1.044 227 E CA 1.169 57.606 56.400 0.063 0.000 0.814 227 E CB -2.269 27.636 29.700 0.342 0.000 1.400 227 E HN 0.462 nan 8.360 nan 0.000 0.423 228 S N -1.692 113.691 115.700 -0.528 0.000 2.700 228 S HA 0.482 4.856 4.470 -0.161 0.000 0.274 228 S C -0.341 173.812 174.600 -0.744 0.000 1.178 228 S CA -0.730 57.104 58.200 -0.609 0.000 0.824 228 S CB 1.777 65.135 63.200 0.264 0.000 1.166 228 S HN 0.223 nan 8.310 nan 0.000 0.487 229 E N 0.089 120.167 120.200 -0.203 0.000 2.392 229 E HA 0.420 4.674 4.350 -0.161 0.000 0.264 229 E C 0.468 177.108 176.600 0.066 0.000 1.024 229 E CA -0.896 55.511 56.400 0.013 0.000 0.903 229 E CB 0.047 29.942 29.700 0.324 0.000 0.963 229 E HN 0.801 nan 8.360 nan 0.000 0.432 230 c N 1.722 120.368 118.600 0.077 0.000 2.633 230 c HA 0.733 5.207 4.570 -0.161 0.000 0.345 230 c C 0.596 174.809 174.090 0.205 0.000 1.384 230 c CA -0.527 55.884 56.329 0.137 0.000 2.418 230 c CB -0.143 42.435 42.510 0.114 0.000 2.425 230 c HN 0.819 nan 8.230 nan 0.000 0.705 231 A N -0.343 122.626 122.820 0.249 0.000 2.331 231 A HA 0.673 4.897 4.320 -0.161 0.000 0.320 231 A C -0.622 177.154 177.584 0.320 0.000 1.138 231 A CA -0.328 51.867 52.037 0.262 0.000 0.790 231 A CB 0.408 19.534 19.000 0.210 0.000 1.206 231 A HN 1.048 nan 8.150 nan 0.000 0.470 232 c N 1.837 120.588 118.600 0.252 0.000 2.379 232 c HA 0.742 5.215 4.570 -0.161 0.000 0.323 232 c C -0.188 174.035 174.090 0.221 0.000 1.262 232 c CA -0.511 55.958 56.329 0.233 0.000 1.581 232 c CB 0.674 43.268 42.510 0.139 0.000 2.221 232 c HN 0.632 nan 8.230 nan 0.000 0.497 233 V N 3.705 123.788 119.914 0.281 0.000 2.569 233 V HA 0.467 4.490 4.120 -0.161 0.000 0.301 233 V C 0.092 176.294 176.094 0.180 0.000 1.044 233 V CA -0.353 62.070 62.300 0.204 0.000 0.874 233 V CB 1.566 33.499 31.823 0.183 0.000 1.002 233 V HN 0.976 nan 8.190 nan 0.000 0.424 234 N N 3.738 122.498 118.700 0.100 0.000 2.740 234 N HA -0.184 4.460 4.740 -0.161 0.000 0.248 234 N C 0.986 176.526 175.510 0.050 0.000 1.062 234 N CA 1.861 54.952 53.050 0.069 0.000 0.704 234 N CB -1.030 37.502 38.487 0.076 0.000 0.968 234 N HN 1.867 nan 8.380 nan 0.000 0.547 235 G N -2.819 105.999 108.800 0.031 0.000 2.176 235 G HA2 -0.242 3.622 3.960 -0.161 0.000 0.253 235 G HA3 -0.242 3.622 3.960 -0.161 0.000 0.253 235 G C 0.029 174.893 174.900 -0.060 0.000 0.979 235 G CA 0.488 45.578 45.100 -0.016 0.000 0.641 235 G HN 0.849 nan 8.290 nan 0.000 0.530 236 S N -0.799 114.874 115.700 -0.046 0.000 2.532 236 S HA 0.740 5.113 4.470 -0.161 0.000 0.301 236 S C -0.024 174.406 174.600 -0.283 0.000 1.083 236 S CA -0.256 57.809 58.200 -0.224 0.000 1.025 236 S CB 2.405 65.425 63.200 -0.300 0.000 1.056 236 S HN 0.646 nan 8.310 nan 0.000 0.494 237 c N 2.043 120.370 118.600 -0.456 0.000 2.614 237 c HA 0.796 5.269 4.570 -0.161 0.000 0.320 237 c C -0.965 172.802 174.090 -0.537 0.000 1.200 237 c CA -0.836 55.325 56.329 -0.280 0.000 1.700 237 c CB 0.128 42.600 42.510 -0.063 0.000 2.275 237 c HN 0.824 nan 8.230 nan 0.000 0.492 238 F N 0.547 120.563 119.950 0.110 0.000 2.556 238 F HA 0.697 5.128 4.527 -0.161 0.000 0.314 238 F C 0.378 176.260 175.800 0.137 0.000 1.106 238 F CA -0.308 57.781 58.000 0.149 0.000 0.911 238 F CB 2.155 41.366 39.000 0.351 0.000 1.190 238 F HN 0.564 nan 8.300 nan 0.000 0.448 239 T N 3.005 117.701 114.554 0.236 0.000 2.787 239 T HA 0.722 4.975 4.350 -0.161 0.000 0.297 239 T C -1.835 172.919 174.700 0.089 0.000 1.221 239 T CA -0.554 61.639 62.100 0.154 0.000 1.006 239 T CB 1.312 70.227 68.868 0.078 0.000 1.328 239 T HN 0.343 nan 8.240 nan 0.000 0.509 240 I N 2.685 123.304 120.570 0.081 0.000 2.509 240 I HA 0.514 4.587 4.170 -0.161 0.000 0.293 240 I C -0.314 175.857 176.117 0.090 0.000 1.020 240 I CA -0.746 60.582 61.300 0.047 0.000 1.088 240 I CB 1.740 39.770 38.000 0.049 0.000 1.267 240 I HN 0.692 nan 8.210 nan 0.000 0.430 241 M N 4.067 123.746 119.600 0.131 0.000 2.530 241 M HA 0.501 4.885 4.480 -0.161 0.000 0.307 241 M C -0.609 175.888 176.300 0.328 0.000 1.161 241 M CA -0.473 54.959 55.300 0.221 0.000 0.903 241 M CB 2.903 35.677 32.600 0.290 0.000 1.711 241 M HN 0.473 nan 8.290 nan 0.000 0.451 242 T N 0.493 115.185 114.554 0.229 0.000 2.893 242 T HA 0.540 4.793 4.350 -0.161 0.000 0.291 242 T C -1.508 173.108 174.700 -0.140 0.000 1.028 242 T CA -0.602 61.598 62.100 0.168 0.000 0.995 242 T CB 1.875 70.862 68.868 0.199 0.000 1.051 242 T HN 0.540 nan 8.240 nan 0.000 0.470 243 D N -0.029 120.150 120.400 -0.370 0.000 2.990 243 D HA 0.627 5.171 4.640 -0.161 0.000 0.227 243 D C -0.075 175.982 176.300 -0.405 0.000 1.249 243 D CA 0.430 54.070 54.000 -0.599 0.000 0.891 243 D CB 1.770 41.708 40.800 -1.437 0.000 1.647 243 D HN 0.973 nan 8.370 nan 0.000 0.530 244 G N 2.537 111.180 108.800 -0.260 0.000 2.331 244 G HA2 0.030 3.894 3.960 -0.161 0.000 0.402 244 G HA3 0.030 3.894 3.960 -0.161 0.000 0.402 244 G C -2.936 171.913 174.900 -0.084 0.000 1.275 244 G CA -1.016 43.977 45.100 -0.179 0.000 1.003 244 G HN 0.415 nan 8.290 nan 0.000 0.500 245 P HA 0.198 nan 4.420 nan 0.000 0.267 245 P C 1.065 178.399 177.300 0.056 0.000 1.200 245 P CA 0.725 63.785 63.100 -0.067 0.000 0.772 245 P CB 0.833 32.432 31.700 -0.169 0.000 0.855 246 S N 0.529 116.245 115.700 0.028 0.000 2.558 246 S HA -0.027 4.347 4.470 -0.161 0.000 0.217 246 S C 0.847 175.386 174.600 -0.102 0.000 0.975 246 S CA 0.257 58.510 58.200 0.089 0.000 0.912 246 S CB -0.683 62.560 63.200 0.072 0.000 0.776 246 S HN 0.564 nan 8.310 nan 0.000 0.526 247 N N 0.480 119.057 118.700 -0.206 0.000 2.377 247 N HA 0.409 5.053 4.740 -0.161 0.000 0.259 247 N C 0.121 175.308 175.510 -0.538 0.000 1.332 247 N CA 0.105 53.008 53.050 -0.244 0.000 0.877 247 N CB 0.584 39.006 38.487 -0.108 0.000 1.299 247 N HN 0.428 nan 8.380 nan 0.000 0.501 248 G N -0.408 107.811 108.800 -0.967 0.000 2.489 248 G HA2 0.299 4.162 3.960 -0.161 0.000 0.305 248 G HA3 0.299 4.162 3.960 -0.161 0.000 0.305 248 G C -1.860 172.132 174.900 -1.514 0.000 1.311 248 G CA -0.796 43.281 45.100 -1.705 0.000 0.813 248 G HN 0.214 nan 8.290 nan 0.000 0.480 249 Q N -0.042 118.856 119.800 -1.503 0.000 2.286 249 Q HA 0.550 4.794 4.340 -0.161 0.000 0.290 249 Q C 0.248 176.112 176.000 -0.227 0.000 1.049 249 Q CA 1.148 56.581 55.803 -0.617 0.000 0.923 249 Q CB 0.716 29.287 28.738 -0.279 0.000 1.183 249 Q HN 1.104 nan 8.270 nan 0.000 0.383 250 A N 2.949 125.760 122.820 -0.014 0.000 2.548 250 A HA 0.818 5.042 4.320 -0.161 0.000 0.262 250 A C -1.010 176.190 177.584 -0.641 0.000 1.271 250 A CA -0.335 51.584 52.037 -0.198 0.000 0.839 250 A CB 1.683 20.666 19.000 -0.028 0.000 1.381 250 A HN 0.645 nan 8.150 nan 0.000 0.468 251 S N -1.101 114.202 115.700 -0.662 0.000 2.482 251 S HA 0.729 5.103 4.470 -0.161 0.000 0.303 251 S C -1.953 172.351 174.600 -0.493 0.000 1.091 251 S CA -0.342 57.529 58.200 -0.548 0.000 1.057 251 S CB 0.355 63.613 63.200 0.096 0.000 1.031 251 S HN 0.475 nan 8.310 nan 0.000 0.485 252 Y N 2.412 122.820 120.300 0.181 0.000 2.361 252 Y HA 0.584 5.037 4.550 -0.161 0.000 0.337 252 Y C 0.053 175.916 175.900 -0.063 0.000 0.965 252 Y CA -1.012 57.127 58.100 0.066 0.000 1.091 252 Y CB 1.425 39.825 38.460 -0.099 0.000 1.182 252 Y HN 0.446 nan 8.280 nan 0.000 0.450 253 K N 3.782 124.213 120.400 0.052 0.000 2.371 253 K HA 0.660 4.884 4.320 -0.161 0.000 0.251 253 K C -1.150 175.339 176.600 -0.185 0.000 0.934 253 K CA -0.767 55.413 56.287 -0.179 0.000 0.798 253 K CB 2.665 34.934 32.500 -0.385 0.000 1.204 253 K HN 0.596 nan 8.250 nan 0.000 0.427 254 I N 3.850 124.243 120.570 -0.295 0.000 2.365 254 I HA 0.283 4.357 4.170 -0.161 0.000 0.291 254 I C -0.360 175.615 176.117 -0.236 0.000 1.004 254 I CA -0.693 60.403 61.300 -0.341 0.000 1.311 254 I CB 0.574 38.190 38.000 -0.640 0.000 1.401 254 I HN 0.272 nan 8.210 nan 0.000 0.491 255 L N 6.322 127.459 121.223 -0.144 0.000 2.346 255 L HA 0.531 4.775 4.340 -0.161 0.000 0.276 255 L C -0.255 176.571 176.870 -0.074 0.000 1.006 255 L CA -0.758 54.018 54.840 -0.107 0.000 0.817 255 L CB 1.820 43.828 42.059 -0.084 0.000 1.272 255 L HN 0.544 nan 8.230 nan 0.000 0.421 256 K N 3.771 124.097 120.400 -0.123 0.000 2.235 256 K HA 0.700 4.923 4.320 -0.161 0.000 0.266 256 K C -1.340 175.086 176.600 -0.290 0.000 0.980 256 K CA -0.434 55.675 56.287 -0.296 0.000 0.849 256 K CB 1.277 33.690 32.500 -0.146 0.000 1.098 256 K HN 0.529 nan 8.250 nan 0.000 0.445 257 I N 3.503 123.843 120.570 -0.382 0.000 2.499 257 I HA 0.248 4.321 4.170 -0.161 0.000 0.288 257 I C -0.891 175.056 176.117 -0.282 0.000 1.048 257 I CA -0.645 60.500 61.300 -0.258 0.000 1.062 257 I CB 2.221 40.109 38.000 -0.186 0.000 1.238 257 I HN 0.578 nan 8.210 nan 0.000 0.426 258 E N 6.171 126.224 120.200 -0.244 0.000 2.216 258 E HA 0.353 4.607 4.350 -0.161 0.000 0.260 258 E C -0.944 175.452 176.600 -0.339 0.000 0.880 258 E CA -0.892 55.352 56.400 -0.260 0.000 0.765 258 E CB 1.602 31.183 29.700 -0.198 0.000 1.174 258 E HN 0.383 nan 8.360 nan 0.000 0.417 259 K N 1.642 121.713 120.400 -0.548 0.000 3.071 259 K HA -0.294 3.929 4.320 -0.161 0.000 0.262 259 K C 0.664 176.837 176.600 -0.713 0.000 0.977 259 K CA 0.626 56.272 56.287 -1.069 0.000 0.721 259 K CB -1.523 30.549 32.500 -0.714 0.000 1.293 259 K HN 1.112 nan 8.250 nan 0.000 0.475 260 G N -0.475 108.079 108.800 -0.409 0.000 2.179 260 G HA2 -0.335 3.529 3.960 -0.161 0.000 0.260 260 G HA3 -0.335 3.529 3.960 -0.161 0.000 0.260 260 G C -0.228 174.609 174.900 -0.105 0.000 0.977 260 G CA 0.842 45.866 45.100 -0.127 0.000 0.641 260 G HN 0.289 nan 8.290 nan 0.000 0.533 261 K N 0.271 120.582 120.400 -0.148 0.000 2.206 261 K HA 0.648 4.872 4.320 -0.161 0.000 0.264 261 K C 0.322 176.851 176.600 -0.118 0.000 0.967 261 K CA -0.715 55.505 56.287 -0.111 0.000 0.844 261 K CB 2.398 34.832 32.500 -0.110 0.000 1.099 261 K HN 0.107 nan 8.250 nan 0.000 0.441 262 V N 3.236 123.092 119.914 -0.096 0.000 2.485 262 V HA -0.001 4.023 4.120 -0.161 0.000 0.287 262 V C 1.176 177.210 176.094 -0.101 0.000 1.022 262 V CA 0.518 62.755 62.300 -0.104 0.000 1.067 262 V CB 0.402 32.171 31.823 -0.091 0.000 0.967 262 V HN 1.059 nan 8.190 nan 0.000 0.479 263 T N 1.236 115.723 114.554 -0.112 0.000 2.990 263 T HA 0.286 4.539 4.350 -0.161 0.000 0.250 263 T C 0.363 175.018 174.700 -0.076 0.000 1.041 263 T CA -0.078 61.967 62.100 -0.092 0.000 1.010 263 T CB 0.380 69.190 68.868 -0.096 0.000 1.003 263 T HN 0.517 nan 8.240 nan 0.000 0.499 264 K N 0.817 121.167 120.400 -0.083 0.000 2.578 264 K HA 0.517 4.741 4.320 -0.161 0.000 0.269 264 K C -1.748 174.797 176.600 -0.092 0.000 0.941 264 K CA -0.459 55.786 56.287 -0.069 0.000 0.847 264 K CB 2.107 34.588 32.500 -0.031 0.000 1.397 264 K HN 0.259 nan 8.250 nan 0.000 0.422 265 S N 2.582 118.218 115.700 -0.107 0.000 2.579 265 S HA 0.752 5.126 4.470 -0.161 0.000 0.272 265 S C -1.260 173.251 174.600 -0.148 0.000 1.141 265 S CA -0.848 57.262 58.200 -0.149 0.000 0.843 265 S CB 1.556 64.637 63.200 -0.198 0.000 1.122 265 S HN 0.622 nan 8.310 nan 0.000 0.468 266 I N 0.555 121.015 120.570 -0.182 0.000 2.752 266 I HA 0.460 4.533 4.170 -0.161 0.000 0.295 266 I C -1.091 174.895 176.117 -0.220 0.000 1.219 266 I CA -0.434 60.776 61.300 -0.151 0.000 1.030 266 I CB 2.087 40.058 38.000 -0.048 0.000 1.259 266 I HN 0.981 nan 8.210 nan 0.000 0.423 267 E N 6.992 127.077 120.200 -0.191 0.000 2.259 267 E HA 0.373 4.627 4.350 -0.161 0.000 0.281 267 E C -1.129 175.365 176.600 -0.177 0.000 1.027 267 E CA -0.626 55.654 56.400 -0.200 0.000 0.838 267 E CB 1.011 30.609 29.700 -0.171 0.000 1.066 267 E HN 0.527 nan 8.360 nan 0.000 0.401 268 L N 4.236 125.298 121.223 -0.268 0.000 2.455 268 L HA 0.061 4.305 4.340 -0.161 0.000 0.272 268 L C 0.500 177.345 176.870 -0.041 0.000 1.174 268 L CA -0.169 54.453 54.840 -0.363 0.000 0.869 268 L CB 0.066 41.853 42.059 -0.454 0.000 1.130 268 L HN 0.557 nan 8.230 nan 0.000 0.474 269 N N 3.147 121.904 118.700 0.095 0.000 2.663 269 N HA 0.330 4.974 4.740 -0.161 0.000 0.250 269 N C -0.365 175.205 175.510 0.100 0.000 1.129 269 N CA -0.073 53.051 53.050 0.123 0.000 0.995 269 N CB 0.595 39.171 38.487 0.148 0.000 1.324 269 N HN 0.659 nan 8.380 nan 0.000 0.512 270 A N 3.872 126.780 122.820 0.147 0.000 3.308 270 A HA 0.347 4.571 4.320 -0.161 0.000 0.275 270 A C -2.553 175.303 177.584 0.454 0.000 0.950 270 A CA -1.030 51.102 52.037 0.159 0.000 0.987 270 A CB 0.234 19.293 19.000 0.097 0.000 1.146 270 A HN 0.459 nan 8.150 nan 0.000 0.488 271 P HA 0.091 nan 4.420 nan 0.000 0.268 271 P C 0.312 177.926 177.300 0.523 0.000 1.204 271 P CA 0.669 64.017 63.100 0.414 0.000 0.768 271 P CB 0.753 32.619 31.700 0.277 0.000 0.842 272 N N -0.125 118.924 118.700 0.582 0.000 2.965 272 N HA -0.204 4.439 4.740 -0.161 0.000 0.232 272 N C -1.033 174.725 175.510 0.414 0.000 0.913 272 N CA 1.217 54.512 53.050 0.409 0.000 0.981 272 N CB -1.833 36.753 38.487 0.165 0.000 1.077 272 N HN 0.378 nan 8.380 nan 0.000 0.589 273 Y N 0.182 120.763 120.300 0.469 0.000 2.488 273 Y HA 0.595 5.048 4.550 -0.161 0.000 0.325 273 Y C 0.675 176.865 175.900 0.482 0.000 1.204 273 Y CA -0.413 57.926 58.100 0.399 0.000 1.229 273 Y CB 1.285 39.898 38.460 0.256 0.000 1.274 273 Y HN 0.060 nan 8.280 nan 0.000 0.493 274 H N 1.606 120.790 119.070 0.191 0.000 2.877 274 H HA 0.315 4.774 4.556 -0.162 0.000 0.347 274 H C -2.016 173.071 175.328 -0.403 0.000 1.042 274 H CA -0.667 55.420 56.048 0.064 0.000 1.276 274 H CB 1.111 31.073 29.762 0.333 0.000 1.681 274 H HN 0.680 nan 8.280 nan 0.000 0.521 275 Y N 2.845 122.655 120.300 -0.817 0.000 2.331 275 Y HA 0.325 4.779 4.550 -0.160 0.000 0.334 275 Y C -0.072 175.650 175.900 -0.297 0.000 0.960 275 Y CA -0.512 57.273 58.100 -0.524 0.000 1.130 275 Y CB 1.787 39.875 38.460 -0.621 0.000 1.164 275 Y HN 0.518 nan 8.280 nan 0.000 0.458 276 E N 1.471 121.677 120.200 0.009 0.000 2.383 276 E HA 0.313 4.566 4.350 -0.161 0.000 0.275 276 E C -0.998 175.652 176.600 0.084 0.000 0.918 276 E CA -1.111 55.331 56.400 0.070 0.000 0.764 276 E CB 2.119 31.875 29.700 0.094 0.000 1.252 276 E HN 0.617 nan 8.360 nan 0.000 0.449 277 E N 0.040 120.299 120.200 0.099 0.000 2.252 277 E HA -0.216 4.037 4.350 -0.161 0.000 0.218 277 E C -0.833 175.815 176.600 0.081 0.000 1.253 277 E CA 0.010 56.460 56.400 0.082 0.000 0.705 277 E CB -1.606 28.107 29.700 0.023 0.000 1.172 277 E HN 0.366 nan 8.360 nan 0.000 0.369 278 c N 0.994 119.660 118.600 0.109 0.000 2.662 278 c HA 0.179 4.653 4.570 -0.161 0.000 0.420 278 c C 1.208 175.377 174.090 0.132 0.000 1.314 278 c CA -0.217 56.191 56.329 0.132 0.000 1.963 278 c CB 0.624 43.226 42.510 0.153 0.000 2.686 278 c HN 0.360 nan 8.230 nan 0.000 0.609 279 S N 1.912 117.703 115.700 0.151 0.000 2.423 279 S HA 0.375 4.749 4.470 -0.161 0.000 0.317 279 S C -0.440 174.276 174.600 0.193 0.000 1.065 279 S CA -0.399 57.904 58.200 0.173 0.000 1.111 279 S CB 0.258 63.564 63.200 0.177 0.000 0.968 279 S HN 0.821 nan 8.310 nan 0.000 0.474 280 c N 4.244 122.959 118.600 0.192 0.000 2.379 280 c HA 0.772 5.246 4.570 -0.161 0.000 0.323 280 c C -0.496 173.719 174.090 0.208 0.000 1.262 280 c CA -1.015 55.393 56.329 0.131 0.000 1.581 280 c CB -0.454 42.139 42.510 0.138 0.000 2.221 280 c HN 0.927 nan 8.230 nan 0.000 0.497 281 Y N 1.921 122.280 120.300 0.098 0.000 2.545 281 Y HA 0.830 5.283 4.550 -0.162 0.000 0.348 281 Y C -3.019 172.901 175.900 0.035 0.000 1.002 281 Y CA -3.348 54.827 58.100 0.125 0.000 1.039 281 Y CB 0.764 39.364 38.460 0.234 0.000 1.271 281 Y HN 0.414 nan 8.280 nan 0.000 0.467 282 P HA 0.248 nan 4.420 nan 0.000 0.282 282 P C -1.272 176.111 177.300 0.139 0.000 1.249 282 P CA 0.092 63.230 63.100 0.062 0.000 0.806 282 P CB 1.792 33.551 31.700 0.097 0.000 0.984 283 D N 1.385 121.790 120.400 0.009 0.000 2.591 283 D HA 0.139 4.683 4.640 -0.161 0.000 0.222 283 D C -0.661 175.609 176.300 -0.051 0.000 1.360 283 D CA 0.041 54.055 54.000 0.022 0.000 0.967 283 D CB 0.285 41.133 40.800 0.079 0.000 1.456 283 D HN 0.395 nan 8.370 nan 0.000 0.588 284 T N 2.575 117.108 114.554 -0.035 0.000 4.039 284 T HA -0.056 4.197 4.350 -0.161 0.000 0.352 284 T C 1.076 175.745 174.700 -0.051 0.000 0.756 284 T CA 1.666 63.741 62.100 -0.042 0.000 1.923 284 T CB -1.697 67.140 68.868 -0.051 0.000 1.848 284 T HN 1.349 nan 8.240 nan 0.000 0.835 285 G N -0.452 108.321 108.800 -0.045 0.000 2.179 285 G HA2 -0.299 3.565 3.960 -0.161 0.000 0.260 285 G HA3 -0.299 3.565 3.960 -0.161 0.000 0.260 285 G C 0.014 174.853 174.900 -0.101 0.000 0.977 285 G CA 0.933 46.005 45.100 -0.046 0.000 0.641 285 G HN 0.796 nan 8.290 nan 0.000 0.533 286 K N -1.225 119.079 120.400 -0.160 0.000 2.349 286 K HA 0.797 5.020 4.320 -0.161 0.000 0.243 286 K C -0.648 175.708 176.600 -0.406 0.000 1.058 286 K CA -0.891 55.227 56.287 -0.281 0.000 0.871 286 K CB 2.579 34.938 32.500 -0.235 0.000 1.337 286 K HN 0.077 nan 8.250 nan 0.000 0.469 287 V N 1.477 120.975 119.914 -0.692 0.000 2.735 287 V HA 0.438 4.462 4.120 -0.161 0.000 0.310 287 V C -1.025 174.570 176.094 -0.833 0.000 1.061 287 V CA -0.863 60.948 62.300 -0.814 0.000 0.913 287 V CB 1.673 32.826 31.823 -1.116 0.000 1.005 287 V HN 0.686 nan 8.190 nan 0.000 0.428 288 M N 4.807 123.938 119.600 -0.783 0.000 2.311 288 M HA 0.679 5.063 4.480 -0.161 0.000 0.325 288 M C -1.210 174.820 176.300 -0.451 0.000 1.061 288 M CA -0.008 54.912 55.300 -0.634 0.000 0.957 288 M CB 1.213 33.323 32.600 -0.817 0.000 1.646 288 M HN 0.679 nan 8.290 nan 0.000 0.434 289 c N 3.893 122.463 118.600 -0.049 0.000 2.408 289 c HA 0.867 5.341 4.570 -0.161 0.000 0.321 289 c C -0.670 173.587 174.090 0.278 0.000 1.245 289 c CA -1.058 55.345 56.329 0.124 0.000 1.523 289 c CB 1.257 43.885 42.510 0.196 0.000 2.178 289 c HN 0.688 nan 8.230 nan 0.000 0.488 290 V N 2.630 122.698 119.914 0.256 0.000 2.448 290 V HA 0.612 4.635 4.120 -0.161 0.000 0.295 290 V C 0.060 176.253 176.094 0.165 0.000 1.025 290 V CA -0.121 62.334 62.300 0.258 0.000 0.859 290 V CB 1.178 33.151 31.823 0.249 0.000 0.988 290 V HN 1.150 nan 8.190 nan 0.000 0.431 291 c N 3.415 122.080 118.600 0.108 0.000 3.205 291 c HA 0.735 5.209 4.570 -0.161 0.000 0.372 291 c C 0.009 174.089 174.090 -0.016 0.000 1.892 291 c CA -1.043 55.325 56.329 0.065 0.000 1.516 291 c CB 1.928 44.522 42.510 0.139 0.000 2.371 291 c HN 0.912 nan 8.230 nan 0.000 0.468 292 R N 1.218 121.710 120.500 -0.014 0.000 2.393 292 R HA 0.398 4.642 4.340 -0.161 0.000 0.315 292 R C -1.650 174.674 176.300 0.040 0.000 0.952 292 R CA -0.034 56.071 56.100 0.008 0.000 0.842 292 R CB 0.928 31.244 30.300 0.027 0.000 1.163 292 R HN 0.839 nan 8.270 nan 0.000 0.450 293 D N 3.339 123.783 120.400 0.074 0.000 2.396 293 D HA 0.060 4.604 4.640 -0.161 0.000 0.225 293 D C -0.129 176.314 176.300 0.237 0.000 1.121 293 D CA -0.183 53.946 54.000 0.216 0.000 0.853 293 D CB 1.184 42.115 40.800 0.218 0.000 1.043 293 D HN 0.626 nan 8.370 nan 0.000 0.500 294 N N 3.119 122.037 118.700 0.363 0.000 2.412 294 N HA 0.013 4.657 4.740 -0.161 0.000 0.184 294 N C 0.845 176.354 175.510 -0.002 0.000 1.101 294 N CA 0.093 53.233 53.050 0.151 0.000 0.881 294 N CB 0.127 38.745 38.487 0.217 0.000 0.969 294 N HN 0.515 nan 8.380 nan 0.000 0.459 295 W N 0.795 121.858 121.300 -0.394 0.000 2.633 295 W HA 0.143 4.704 4.660 -0.164 0.000 0.295 295 W C 0.608 177.025 176.519 -0.170 0.000 1.133 295 W CA 1.723 58.793 57.345 -0.458 0.000 1.490 295 W CB -0.429 28.559 29.460 -0.786 0.000 1.127 295 W HN 0.306 nan 8.180 nan 0.000 0.538 296 H N -2.260 116.694 119.070 -0.194 0.000 3.553 296 H HA 0.452 4.911 4.556 -0.162 0.000 0.246 296 H C -0.157 174.954 175.328 -0.362 0.000 1.259 296 H CA -0.166 55.645 56.048 -0.395 0.000 1.055 296 H CB -0.496 28.789 29.762 -0.794 0.000 2.978 296 H HN 0.096 nan 8.280 nan 0.000 0.648 297 G N 0.481 109.262 108.800 -0.032 0.000 2.707 297 G HA2 0.348 4.211 3.960 -0.161 0.000 0.299 297 G HA3 0.348 4.211 3.960 -0.161 0.000 0.299 297 G C 0.405 175.258 174.900 -0.078 0.000 1.442 297 G CA -0.417 44.608 45.100 -0.126 0.000 1.009 297 G HN 0.257 nan 8.290 nan 0.000 0.515 298 S N 0.886 116.479 115.700 -0.179 0.000 2.524 298 S HA 0.077 4.451 4.470 -0.161 0.000 0.215 298 S C 0.829 175.378 174.600 -0.085 0.000 0.986 298 S CA -0.350 57.751 58.200 -0.165 0.000 0.911 298 S CB -0.141 62.879 63.200 -0.300 0.000 0.805 298 S HN 0.678 nan 8.310 nan 0.000 0.501 299 N N 1.851 120.531 118.700 -0.033 0.000 2.458 299 N HA 0.308 4.952 4.740 -0.161 0.000 0.271 299 N C -0.727 174.869 175.510 0.145 0.000 1.210 299 N CA -0.782 52.337 53.050 0.115 0.000 0.978 299 N CB 0.496 39.083 38.487 0.167 0.000 1.206 299 N HN 0.101 nan 8.380 nan 0.000 0.536 300 R N -0.108 120.447 120.500 0.093 0.000 2.368 300 R HA 0.435 4.678 4.340 -0.161 0.000 0.302 300 R C -2.157 174.028 176.300 -0.192 0.000 1.002 300 R CA -1.588 54.504 56.100 -0.013 0.000 0.929 300 R CB 1.408 31.695 30.300 -0.022 0.000 1.073 300 R HN 0.560 nan 8.270 nan 0.000 0.464 301 P HA 0.132 nan 4.420 nan 0.000 0.276 301 P C -0.833 176.292 177.300 -0.292 0.000 1.244 301 P CA -0.221 62.218 63.100 -1.102 0.000 0.801 301 P CB 0.771 31.518 31.700 -1.589 0.000 1.006 302 W N 1.003 122.224 121.300 -0.131 0.000 3.031 302 W HA 0.681 5.244 4.660 -0.162 0.000 0.337 302 W C -2.400 174.308 176.519 0.314 0.000 1.187 302 W CA -1.302 56.138 57.345 0.158 0.000 1.166 302 W CB 1.154 30.726 29.460 0.187 0.000 1.437 302 W HN 0.228 nan 8.180 nan 0.000 0.551 303 V N 2.747 123.031 119.914 0.616 0.000 2.733 303 V HA 0.582 4.605 4.120 -0.161 0.000 0.306 303 V C -0.740 175.658 176.094 0.507 0.000 1.084 303 V CA -0.343 62.205 62.300 0.413 0.000 0.905 303 V CB 1.821 33.639 31.823 -0.010 0.000 1.010 303 V HN 0.792 nan 8.190 nan 0.000 0.424 304 S N 6.300 122.325 115.700 0.541 0.000 2.566 304 S HA 0.995 5.369 4.470 -0.161 0.000 0.298 304 S C -0.899 173.857 174.600 0.260 0.000 1.083 304 S CA -0.615 57.702 58.200 0.195 0.000 0.978 304 S CB 1.934 65.223 63.200 0.148 0.000 1.073 304 S HN 1.582 nan 8.310 nan 0.000 0.491 305 F N -1.192 118.763 119.950 0.008 0.000 2.719 305 F HA 0.701 5.131 4.527 -0.162 0.000 0.309 305 F C -0.908 174.814 175.800 -0.130 0.000 1.138 305 F CA -1.190 56.801 58.000 -0.016 0.000 0.943 305 F CB 0.261 39.262 39.000 0.001 0.000 1.304 305 F HN 0.628 nan 8.300 nan 0.000 0.445 309 N N 1.329 120.109 118.700 0.133 0.000 2.398 309 N HA 0.144 4.788 4.740 -0.161 0.000 0.188 309 N C 0.323 175.896 175.510 0.105 0.000 1.122 309 N CA 0.471 53.586 53.050 0.108 0.000 0.866 309 N CB 0.256 38.781 38.487 0.063 0.000 0.970 309 N HN 0.270 nan 8.380 nan 0.000 0.462 310 L N -0.857 120.449 121.223 0.138 0.000 4.560 310 L HA -0.226 4.018 4.340 -0.161 0.000 0.415 310 L C -1.071 175.887 176.870 0.146 0.000 1.123 310 L CA 0.281 55.180 54.840 0.097 0.000 0.991 310 L CB -1.819 40.245 42.059 0.008 0.000 2.127 310 L HN 0.258 nan 8.230 nan 0.000 0.765 311 D N 1.249 121.718 120.400 0.115 0.000 2.401 311 D HA 0.334 4.877 4.640 -0.161 0.000 0.254 311 D C 0.092 176.474 176.300 0.138 0.000 1.192 311 D CA 0.529 54.560 54.000 0.052 0.000 0.885 311 D CB 0.497 41.306 40.800 0.016 0.000 1.147 311 D HN 0.364 nan 8.370 nan 0.000 0.478 312 Y N -0.606 119.738 120.300 0.073 0.000 2.598 312 Y HA 0.602 5.056 4.550 -0.160 0.000 0.340 312 Y C -0.526 175.436 175.900 0.104 0.000 1.038 312 Y CA -1.165 57.008 58.100 0.122 0.000 1.100 312 Y CB 1.292 39.797 38.460 0.074 0.000 1.281 312 Y HN 0.151 nan 8.280 nan 0.000 0.488 313 Q N 2.602 122.629 119.800 0.379 0.000 2.397 313 Q HA 0.718 4.961 4.340 -0.161 0.000 0.275 313 Q C -1.218 174.931 176.000 0.249 0.000 1.090 313 Q CA -1.134 54.852 55.803 0.304 0.000 0.809 313 Q CB 3.481 32.457 28.738 0.397 0.000 1.362 313 Q HN 0.844 nan 8.270 nan 0.000 0.431 314 I N -2.609 117.913 120.570 -0.080 0.000 2.934 314 I HA 1.005 5.078 4.170 -0.161 0.000 0.306 314 I C -0.333 175.287 176.117 -0.829 0.000 1.110 314 I CA -0.799 60.195 61.300 -0.510 0.000 1.019 314 I CB 2.467 40.244 38.000 -0.373 0.000 1.227 314 I HN 0.687 nan 8.210 nan 0.000 0.434 315 G N 2.065 110.137 108.800 -1.213 0.000 2.428 315 G HA2 0.508 4.372 3.960 -0.161 0.000 0.304 315 G HA3 0.508 4.372 3.960 -0.161 0.000 0.304 315 G C -2.502 171.956 174.900 -0.738 0.000 1.303 315 G CA -0.624 44.040 45.100 -0.727 0.000 0.825 315 G HN 0.581 nan 8.290 nan 0.000 0.484 316 Y N -0.505 119.594 120.300 -0.334 0.000 2.524 316 Y HA 0.609 5.062 4.550 -0.163 0.000 0.344 316 Y C 0.903 176.788 175.900 -0.024 0.000 1.012 316 Y CA -0.813 57.174 58.100 -0.188 0.000 1.068 316 Y CB 1.844 40.164 38.460 -0.233 0.000 1.249 316 Y HN 0.416 nan 8.280 nan 0.000 0.468 317 I N 2.215 122.819 120.570 0.056 0.000 2.598 317 I HA -0.131 3.942 4.170 -0.161 0.000 0.284 317 I C 0.396 176.460 176.117 -0.088 0.000 1.140 317 I CA 0.281 61.446 61.300 -0.226 0.000 1.420 317 I CB 0.449 38.294 38.000 -0.258 0.000 1.387 317 I HN 0.813 nan 8.210 nan 0.000 0.553 318 c N 3.520 122.041 118.600 -0.132 0.000 2.495 318 c HA -0.030 4.443 4.570 -0.161 0.000 0.275 318 c C 1.739 175.791 174.090 -0.063 0.000 1.392 318 c CA -0.019 56.277 56.329 -0.055 0.000 1.766 318 c CB -0.798 41.688 42.510 -0.040 0.000 1.933 318 c HN 0.857 nan 8.230 nan 0.000 0.519 319 S N 0.880 116.518 115.700 -0.102 0.000 2.558 319 S HA 0.246 4.620 4.470 -0.161 0.000 0.291 319 S C 1.361 175.805 174.600 -0.260 0.000 1.306 319 S CA 0.512 58.619 58.200 -0.155 0.000 1.056 319 S CB 0.673 63.771 63.200 -0.169 0.000 0.836 319 S HN 0.615 nan 8.310 nan 0.000 0.504 320 G N 2.954 111.537 108.800 -0.360 0.000 2.848 320 G HA2 0.067 3.930 3.960 -0.161 0.000 0.208 320 G HA3 0.067 3.930 3.960 -0.161 0.000 0.208 320 G C 0.232 174.520 174.900 -1.020 0.000 1.152 320 G CA -0.027 44.615 45.100 -0.763 0.000 0.789 320 G HN 0.647 nan 8.290 nan 0.000 0.531 321 V N 2.527 122.103 119.914 -0.563 0.000 2.287 321 V HA 0.228 4.252 4.120 -0.161 0.000 0.246 321 V C -0.097 175.778 176.094 -0.364 0.000 1.165 321 V CA -0.709 61.334 62.300 -0.427 0.000 1.088 321 V CB -1.154 30.485 31.823 -0.307 0.000 1.242 321 V HN 0.190 nan 8.190 nan 0.000 0.497 322 F N 1.888 121.778 119.950 -0.100 0.000 2.529 322 F HA 0.350 4.780 4.527 -0.162 0.000 0.365 322 F C 1.617 177.346 175.800 -0.118 0.000 1.102 322 F CA 0.260 58.202 58.000 -0.097 0.000 1.271 322 F CB 0.858 39.812 39.000 -0.078 0.000 1.120 322 F HN 0.454 nan 8.300 nan 0.000 0.579 323 G N 0.930 109.777 108.800 0.079 0.000 2.796 323 G HA2 -0.052 3.811 3.960 -0.161 0.000 0.210 323 G HA3 -0.052 3.811 3.960 -0.161 0.000 0.210 323 G C 0.111 174.991 174.900 -0.032 0.000 1.146 323 G CA 0.011 45.086 45.100 -0.042 0.000 0.779 323 G HN 0.518 nan 8.290 nan 0.000 0.535 324 D N 0.093 120.502 120.400 0.015 0.000 2.451 324 D HA 0.219 4.763 4.640 -0.161 0.000 0.259 324 D C -0.590 175.724 176.300 0.024 0.000 1.201 324 D CA -0.542 53.466 54.000 0.013 0.000 1.028 324 D CB 0.766 41.575 40.800 0.015 0.000 1.095 324 D HN 0.057 nan 8.370 nan 0.000 0.539 325 N N 0.621 119.347 118.700 0.045 0.000 2.454 325 N HA 0.269 4.912 4.740 -0.161 0.000 0.291 325 N C -2.933 172.616 175.510 0.066 0.000 1.079 325 N CA -1.358 51.729 53.050 0.061 0.000 0.893 325 N CB 2.510 41.055 38.487 0.096 0.000 1.512 325 N HN 0.143 nan 8.380 nan 0.000 0.497 326 P HA 0.334 nan 4.420 nan 0.000 0.277 326 P C -1.010 176.288 177.300 -0.003 0.000 1.271 326 P CA -0.125 62.993 63.100 0.029 0.000 0.795 326 P CB 1.303 33.016 31.700 0.021 0.000 1.101 327 R N -1.980 118.512 120.500 -0.013 0.000 2.712 327 R HA 0.593 4.837 4.340 -0.161 0.000 0.272 327 R C -3.044 173.230 176.300 -0.043 0.000 1.032 327 R CA -1.909 54.159 56.100 -0.054 0.000 0.874 327 R CB 0.295 30.601 30.300 0.009 0.000 1.256 327 R HN 0.171 nan 8.270 nan 0.000 0.468 328 P HA 0.116 nan 4.420 nan 0.000 0.277 328 P C -0.830 176.544 177.300 0.124 0.000 1.271 328 P CA -0.537 62.548 63.100 -0.026 0.000 0.795 328 P CB 0.386 32.017 31.700 -0.114 0.000 1.101 329 N N 0.555 119.323 118.700 0.112 0.000 2.374 329 N HA 0.005 4.648 4.740 -0.161 0.000 0.241 329 N C -0.011 175.634 175.510 0.225 0.000 1.262 329 N CA 0.397 53.525 53.050 0.130 0.000 0.880 329 N CB -0.368 38.163 38.487 0.074 0.000 1.105 329 N HN 0.367 nan 8.380 nan 0.000 0.438 330 D N -0.257 120.206 120.400 0.105 0.000 2.449 330 D HA 0.362 4.905 4.640 -0.161 0.000 0.236 330 D C 0.935 177.220 176.300 -0.025 0.000 1.149 330 D CA 0.619 54.580 54.000 -0.066 0.000 0.878 330 D CB 0.701 41.435 40.800 -0.110 0.000 1.198 330 D HN 0.599 nan 8.370 nan 0.000 0.446 331 G N 0.214 108.924 108.800 -0.150 0.000 2.635 331 G HA2 0.255 4.119 3.960 -0.161 0.000 0.194 331 G HA3 0.255 4.119 3.960 -0.161 0.000 0.194 331 G C -1.053 173.805 174.900 -0.070 0.000 1.198 331 G CA -0.554 44.541 45.100 -0.010 0.000 0.972 331 G HN 0.349 nan 8.290 nan 0.000 0.520 332 T N 1.106 115.688 114.554 0.047 0.000 2.761 332 T HA 0.551 4.805 4.350 -0.161 0.000 0.296 332 T C 0.814 175.589 174.700 0.124 0.000 0.934 332 T CA 0.532 62.647 62.100 0.025 0.000 1.091 332 T CB 0.942 69.820 68.868 0.017 0.000 0.896 332 T HN 0.865 nan 8.240 nan 0.000 0.515 340 P HA 0.326 nan 4.420 nan 0.000 0.271 340 P C -0.058 176.774 177.300 -0.780 0.000 1.220 340 P CA -0.034 62.208 63.100 -1.430 0.000 0.768 340 P CB 1.438 32.346 31.700 -1.321 0.000 0.848 341 V N 4.020 123.596 119.914 -0.564 0.000 2.405 341 V HA -0.009 4.014 4.120 -0.161 0.000 0.264 341 V C 2.018 177.851 176.094 -0.436 0.000 1.048 341 V CA 0.551 62.584 62.300 -0.446 0.000 0.966 341 V CB 0.099 31.644 31.823 -0.463 0.000 1.015 341 V HN 0.697 nan 8.190 nan 0.000 0.477 342 S N 2.869 118.325 115.700 -0.407 0.000 2.402 342 S HA -0.080 4.294 4.470 -0.161 0.000 0.229 342 S C 1.322 175.766 174.600 -0.259 0.000 1.021 342 S CA 0.793 58.785 58.200 -0.348 0.000 0.974 342 S CB -0.131 62.875 63.200 -0.324 0.000 0.800 342 S HN 0.665 nan 8.310 nan 0.000 0.484 343 S N 2.554 118.093 115.700 -0.269 0.000 2.546 343 S HA 0.087 4.460 4.470 -0.161 0.000 0.290 343 S C 0.405 174.875 174.600 -0.216 0.000 1.262 343 S CA -0.139 57.928 58.200 -0.222 0.000 1.083 343 S CB -0.882 62.178 63.200 -0.233 0.000 0.859 343 S HN 0.540 nan 8.310 nan 0.000 0.495 344 N N 2.738 121.354 118.700 -0.141 0.000 2.708 344 N HA -0.171 4.472 4.740 -0.161 0.000 0.249 344 N C 0.850 176.298 175.510 -0.103 0.000 1.097 344 N CA 0.933 53.920 53.050 -0.104 0.000 0.710 344 N CB -1.466 36.962 38.487 -0.098 0.000 1.032 344 N HN 0.797 nan 8.380 nan 0.000 0.551 345 G N -0.579 108.152 108.800 -0.115 0.000 2.464 345 G HA2 0.214 4.078 3.960 -0.161 0.000 0.217 345 G HA3 0.214 4.078 3.960 -0.161 0.000 0.217 345 G C 0.769 175.656 174.900 -0.022 0.000 1.138 345 G CA 0.823 45.865 45.100 -0.097 0.000 0.793 345 G HN 0.633 nan 8.290 nan 0.000 0.539 346 A N -0.148 122.670 122.820 -0.003 0.000 2.425 346 A HA 0.466 4.690 4.320 -0.161 0.000 0.242 346 A C 0.851 178.454 177.584 0.032 0.000 1.077 346 A CA 0.150 52.206 52.037 0.032 0.000 0.781 346 A CB 0.017 19.040 19.000 0.038 0.000 1.020 346 A HN 0.504 nan 8.150 nan 0.000 0.494 347 N N -1.527 117.201 118.700 0.048 0.000 6.750 347 N HA -0.017 4.627 4.740 -0.161 0.000 0.412 347 N C -0.119 175.435 175.510 0.074 0.000 0.937 347 N CA 2.053 55.141 53.050 0.062 0.000 1.334 347 N CB -1.037 37.483 38.487 0.054 0.000 0.815 347 N HN 2.247 nan 8.380 nan 0.000 0.330 348 G N -0.896 107.958 108.800 0.090 0.000 2.317 348 G HA2 0.515 4.379 3.960 -0.161 0.000 0.293 348 G HA3 0.515 4.379 3.960 -0.161 0.000 0.293 348 G C -1.576 173.399 174.900 0.124 0.000 1.287 348 G CA -0.076 45.079 45.100 0.092 0.000 0.850 348 G HN 0.861 nan 8.290 nan 0.000 0.515 349 I N -0.190 120.437 120.570 0.096 0.000 2.841 349 I HA 0.523 4.597 4.170 -0.161 0.000 0.298 349 I C -0.219 175.845 176.117 -0.089 0.000 1.304 349 I CA -0.976 60.386 61.300 0.103 0.000 1.019 349 I CB 2.122 40.235 38.000 0.190 0.000 1.282 349 I HN 0.671 nan 8.210 nan 0.000 0.432 350 K N 4.497 124.600 120.400 -0.495 0.000 2.448 350 K HA 0.509 4.733 4.320 -0.161 0.000 0.278 350 K C -0.292 176.208 176.600 -0.168 0.000 1.009 350 K CA 0.476 56.470 56.287 -0.487 0.000 0.995 350 K CB 0.697 32.619 32.500 -0.965 0.000 0.917 350 K HN 0.813 nan 8.250 nan 0.000 0.481 351 G N 2.384 111.154 108.800 -0.050 0.000 2.782 351 G HA2 0.636 4.499 3.960 -0.161 0.000 0.304 351 G HA3 0.636 4.499 3.960 -0.161 0.000 0.304 351 G C -1.637 173.318 174.900 0.092 0.000 1.315 351 G CA -0.812 44.310 45.100 0.038 0.000 0.791 351 G HN 0.645 nan 8.290 nan 0.000 0.519 352 F N -1.799 118.088 119.950 -0.106 0.000 2.711 352 F HA 0.892 5.321 4.527 -0.163 0.000 0.313 352 F C -0.689 175.026 175.800 -0.141 0.000 1.141 352 F CA -1.300 56.610 58.000 -0.150 0.000 0.941 352 F CB 1.632 40.468 39.000 -0.272 0.000 1.349 352 F HN 0.615 nan 8.300 nan 0.000 0.464 353 S N 0.272 115.876 115.700 -0.161 0.000 2.565 353 S HA 0.683 5.057 4.470 -0.161 0.000 0.269 353 S C -1.933 172.678 174.600 0.018 0.000 1.153 353 S CA -0.696 57.442 58.200 -0.103 0.000 0.835 353 S CB 1.571 64.827 63.200 0.092 0.000 1.122 353 S HN 0.573 nan 8.310 nan 0.000 0.462 354 F N 1.684 121.895 119.950 0.435 0.000 2.449 354 F HA 0.514 4.945 4.527 -0.160 0.000 0.342 354 F C 0.533 176.523 175.800 0.316 0.000 1.127 354 F CA -0.727 57.453 58.000 0.300 0.000 0.975 354 F CB 1.304 40.485 39.000 0.303 0.000 1.146 354 F HN 0.326 nan 8.300 nan 0.000 0.444 355 R N 3.311 123.903 120.500 0.153 0.000 2.340 355 R HA 0.316 4.560 4.340 -0.161 0.000 0.300 355 R C -1.847 174.391 176.300 -0.105 0.000 1.069 355 R CA -0.242 55.723 56.100 -0.225 0.000 0.984 355 R CB 0.494 30.086 30.300 -1.179 0.000 1.003 355 R HN 0.643 nan 8.270 nan 0.000 0.459 356 Y N 5.287 125.662 120.300 0.125 0.000 2.363 356 Y HA 0.186 4.639 4.550 -0.162 0.000 0.325 356 Y C 0.223 176.189 175.900 0.110 0.000 0.984 356 Y CA -0.393 57.799 58.100 0.153 0.000 1.248 356 Y CB 1.105 39.739 38.460 0.290 0.000 1.116 356 Y HN 0.893 nan 8.280 nan 0.000 0.470 357 D N 0.669 121.126 120.400 0.094 0.000 3.798 357 D HA -0.342 4.202 4.640 -0.161 0.000 0.150 357 D C 0.130 176.436 176.300 0.010 0.000 0.953 357 D CA 1.436 55.470 54.000 0.056 0.000 1.089 357 D CB -0.447 40.433 40.800 0.135 0.000 0.535 357 D HN 0.584 nan 8.370 nan 0.000 0.563 358 N N 1.155 119.900 118.700 0.075 0.000 2.336 358 N HA 0.353 4.996 4.740 -0.161 0.000 0.189 358 N C 0.567 176.149 175.510 0.120 0.000 1.113 358 N CA 0.733 53.847 53.050 0.107 0.000 0.858 358 N CB 0.727 39.270 38.487 0.093 0.000 0.970 358 N HN 0.411 nan 8.380 nan 0.000 0.471 359 G N -0.613 108.246 108.800 0.098 0.000 2.511 359 G HA2 0.608 4.472 3.960 -0.161 0.000 0.316 359 G HA3 0.608 4.472 3.960 -0.161 0.000 0.316 359 G C -1.165 173.798 174.900 0.105 0.000 1.210 359 G CA -0.399 44.639 45.100 -0.103 0.000 0.969 359 G HN 0.045 nan 8.290 nan 0.000 0.492 360 V N -0.605 119.248 119.914 -0.101 0.000 2.891 360 V HA 0.564 4.587 4.120 -0.161 0.000 0.304 360 V C -1.885 174.400 176.094 0.319 0.000 1.171 360 V CA -1.081 61.405 62.300 0.311 0.000 0.943 360 V CB 1.908 33.956 31.823 0.374 0.000 1.037 360 V HN 0.762 nan 8.190 nan 0.000 0.427 361 W N 6.384 128.064 121.300 0.632 0.000 2.316 361 W HA 0.674 5.237 4.660 -0.163 0.000 0.308 361 W C -0.038 176.592 176.519 0.186 0.000 1.106 361 W CA -0.328 57.339 57.345 0.537 0.000 1.262 361 W CB 1.354 31.276 29.460 0.769 0.000 1.233 361 W HN 0.400 nan 8.180 nan 0.000 0.447 362 I N 4.136 124.836 120.570 0.217 0.000 2.339 362 I HA 0.403 4.476 4.170 -0.161 0.000 0.290 362 I C 0.848 176.746 176.117 -0.364 0.000 0.994 362 I CA -0.599 60.615 61.300 -0.144 0.000 1.191 362 I CB 1.031 38.925 38.000 -0.177 0.000 1.343 362 I HN 0.451 nan 8.210 nan 0.000 0.458 363 G N 6.439 114.758 108.800 -0.802 0.000 2.332 363 G HA2 0.707 4.571 3.960 -0.161 0.000 0.310 363 G HA3 0.707 4.571 3.960 -0.161 0.000 0.310 363 G C -0.602 173.789 174.900 -0.847 0.000 1.123 363 G CA -0.503 44.052 45.100 -0.907 0.000 0.873 363 G HN 0.763 nan 8.290 nan 0.000 0.460 364 R N 0.232 120.063 120.500 -1.115 0.000 2.764 364 R HA 0.671 4.915 4.340 -0.161 0.000 0.270 364 R C -0.043 175.777 176.300 -0.800 0.000 1.014 364 R CA -0.805 54.852 56.100 -0.737 0.000 0.904 364 R CB 0.523 30.584 30.300 -0.397 0.000 1.236 364 R HN 0.542 nan 8.270 nan 0.000 0.466 365 T N -0.808 113.589 114.554 -0.261 0.000 2.855 365 T HA 0.119 4.372 4.350 -0.161 0.000 0.314 365 T C 0.700 175.340 174.700 -0.101 0.000 1.077 365 T CA -0.345 61.728 62.100 -0.045 0.000 1.095 365 T CB 0.873 69.803 68.868 0.102 0.000 0.987 365 T HN 0.704 nan 8.240 nan 0.000 0.546 366 K N 0.438 120.826 120.400 -0.020 0.000 2.186 366 K HA 0.084 4.308 4.320 -0.161 0.000 0.202 366 K C 1.410 178.011 176.600 0.001 0.000 1.052 366 K CA 0.301 56.573 56.287 -0.025 0.000 0.965 366 K CB 0.038 32.540 32.500 0.004 0.000 0.746 366 K HN 0.597 nan 8.250 nan 0.000 0.457 367 S N 0.709 116.429 115.700 0.033 0.000 2.565 367 S HA 0.020 4.393 4.470 -0.161 0.000 0.276 367 S C 1.182 175.808 174.600 0.044 0.000 1.326 367 S CA -0.466 57.760 58.200 0.043 0.000 1.045 367 S CB 1.175 64.417 63.200 0.070 0.000 0.918 367 S HN 0.365 nan 8.310 nan 0.000 0.505 368 T N 0.752 115.329 114.554 0.039 0.000 3.067 368 T HA 0.014 4.267 4.350 -0.161 0.000 0.261 368 T C 1.455 176.182 174.700 0.046 0.000 1.110 368 T CA 0.919 63.043 62.100 0.040 0.000 1.113 368 T CB -0.240 68.650 68.868 0.036 0.000 0.917 368 T HN 0.624 nan 8.240 nan 0.000 0.499 369 S N 0.499 116.234 115.700 0.058 0.000 2.554 369 S HA 0.331 4.705 4.470 -0.161 0.000 0.227 369 S C 0.833 175.489 174.600 0.094 0.000 1.050 369 S CA -0.014 58.224 58.200 0.064 0.000 0.927 369 S CB 0.156 63.388 63.200 0.054 0.000 0.859 369 S HN 0.651 nan 8.310 nan 0.000 0.494 370 S N 0.827 116.603 115.700 0.127 0.000 2.634 370 S HA 0.599 4.973 4.470 -0.161 0.000 0.296 370 S C -0.663 174.074 174.600 0.227 0.000 1.104 370 S CA -1.097 57.219 58.200 0.192 0.000 0.920 370 S CB 1.261 64.629 63.200 0.280 0.000 1.111 370 S HN 0.260 nan 8.310 nan 0.000 0.493 371 R N 1.425 122.094 120.500 0.282 0.000 4.164 371 R HA 0.368 4.611 4.340 -0.161 0.000 0.195 371 R C -0.636 175.925 176.300 0.435 0.000 1.712 371 R CA -0.008 56.278 56.100 0.309 0.000 1.457 371 R CB -0.366 30.085 30.300 0.252 0.000 1.387 371 R HN 0.508 nan 8.270 nan 0.000 0.785 372 S N 0.369 116.265 115.700 0.326 0.000 2.557 372 S HA 0.696 5.069 4.470 -0.161 0.000 0.291 372 S C 0.021 174.725 174.600 0.173 0.000 1.116 372 S CA -0.393 57.949 58.200 0.237 0.000 0.992 372 S CB 2.180 65.432 63.200 0.087 0.000 1.028 372 S HN 0.774 nan 8.310 nan 0.000 0.484 373 G N 1.451 110.354 108.800 0.172 0.000 2.846 373 G HA2 0.001 3.864 3.960 -0.161 0.000 0.660 373 G HA3 0.001 3.864 3.960 -0.161 0.000 0.660 373 G C -1.186 173.896 174.900 0.303 0.000 1.464 373 G CA -0.506 44.700 45.100 0.178 0.000 0.891 373 G HN 0.826 nan 8.290 nan 0.000 0.552 374 F N 0.727 120.738 119.950 0.101 0.000 2.650 374 F HA 0.625 5.052 4.527 -0.167 0.000 0.310 374 F C -0.393 175.440 175.800 0.056 0.000 1.112 374 F CA 0.020 58.072 58.000 0.087 0.000 0.986 374 F CB 1.869 40.959 39.000 0.150 0.000 1.285 374 F HN 1.025 nan 8.300 nan 0.000 0.440 375 E N 4.975 124.918 120.200 -0.429 0.000 2.390 375 E HA 0.519 4.772 4.350 -0.161 0.000 0.277 375 E C -1.893 174.490 176.600 -0.361 0.000 0.939 375 E CA -1.203 55.074 56.400 -0.206 0.000 0.769 375 E CB 2.378 31.991 29.700 -0.145 0.000 1.251 375 E HN 0.366 nan 8.360 nan 0.000 0.450 376 M N 2.444 121.980 119.600 -0.106 0.000 2.268 376 M HA 0.495 4.879 4.480 -0.161 0.000 0.344 376 M C -0.687 175.750 176.300 0.229 0.000 1.106 376 M CA -0.623 54.667 55.300 -0.016 0.000 1.010 376 M CB 0.781 33.369 32.600 -0.020 0.000 1.649 376 M HN 0.615 nan 8.290 nan 0.000 0.443 377 I N 2.319 122.986 120.570 0.161 0.000 2.436 377 I HA 0.349 4.423 4.170 -0.161 0.000 0.289 377 I C -0.929 175.180 176.117 -0.014 0.000 1.010 377 I CA -0.576 60.706 61.300 -0.030 0.000 1.098 377 I CB 2.230 39.961 38.000 -0.448 0.000 1.266 377 I HN 0.715 nan 8.210 nan 0.000 0.434 378 W N 7.612 128.592 121.300 -0.532 0.000 2.308 378 W HA 0.304 4.866 4.660 -0.162 0.000 0.311 378 W C -1.204 175.095 176.519 -0.367 0.000 1.088 378 W CA -0.323 56.452 57.345 -0.951 0.000 1.309 378 W CB 1.240 29.810 29.460 -1.483 0.000 1.229 378 W HN 0.463 nan 8.180 nan 0.000 0.427 379 D N 9.081 128.907 120.400 -0.957 0.000 2.453 379 D HA 0.210 4.754 4.640 -0.161 0.000 0.238 379 D C -1.409 174.153 176.300 -1.229 0.000 1.088 379 D CA -2.484 51.037 54.000 -0.797 0.000 0.854 379 D CB 2.001 42.575 40.800 -0.377 0.000 1.076 379 D HN 0.166 nan 8.370 nan 0.000 0.533 380 P HA -0.059 nan 4.420 nan 0.000 0.230 380 P C 0.286 177.343 177.300 -0.405 0.000 1.158 380 P CA 0.659 63.201 63.100 -0.929 0.000 0.769 380 P CB 0.265 31.761 31.700 -0.340 0.000 0.807 381 N N -1.668 116.846 118.700 -0.310 0.000 2.241 381 N HA 0.101 4.745 4.740 -0.161 0.000 0.238 381 N C 1.397 176.850 175.510 -0.094 0.000 1.244 381 N CA -0.120 52.848 53.050 -0.136 0.000 0.880 381 N CB -1.002 37.433 38.487 -0.086 0.000 1.179 381 N HN -0.087 nan 8.380 nan 0.000 0.513 382 G N -0.800 107.910 108.800 -0.151 0.000 2.650 382 G HA2 -0.148 3.715 3.960 -0.161 0.000 0.214 382 G HA3 -0.148 3.715 3.960 -0.161 0.000 0.214 382 G C 0.732 175.639 174.900 0.011 0.000 1.136 382 G CA -0.180 44.861 45.100 -0.097 0.000 0.789 382 G HN 0.368 nan 8.290 nan 0.000 0.536 383 W N 2.011 123.256 121.300 -0.092 0.000 2.381 383 W HA -0.128 4.436 4.660 -0.161 0.000 0.301 383 W C 2.037 178.561 176.519 0.009 0.000 1.205 383 W CA 2.077 59.393 57.345 -0.048 0.000 1.285 383 W CB 0.047 29.462 29.460 -0.075 0.000 1.133 383 W HN 0.315 nan 8.180 nan 0.000 0.521 384 T N -2.893 111.747 114.554 0.144 0.000 2.975 384 T HA 0.131 4.385 4.350 -0.161 0.000 0.257 384 T C 0.103 174.829 174.700 0.043 0.000 1.003 384 T CA -0.087 62.076 62.100 0.105 0.000 0.932 384 T CB 0.470 69.435 68.868 0.163 0.000 1.087 384 T HN -0.240 nan 8.240 nan 0.000 0.512 385 E N 2.090 122.296 120.200 0.010 0.000 2.207 385 E HA 0.402 4.656 4.350 -0.161 0.000 0.270 385 E C 0.351 176.925 176.600 -0.044 0.000 0.927 385 E CA -0.408 55.983 56.400 -0.015 0.000 0.799 385 E CB 1.793 31.478 29.700 -0.025 0.000 1.172 385 E HN 0.317 nan 8.360 nan 0.000 0.404 386 T N -2.764 111.764 114.554 -0.043 0.000 3.086 386 T HA 0.043 4.296 4.350 -0.161 0.000 0.250 386 T C 0.264 174.916 174.700 -0.080 0.000 1.074 386 T CA -0.362 61.705 62.100 -0.055 0.000 0.988 386 T CB -0.440 68.408 68.868 -0.032 0.000 0.988 386 T HN 0.417 nan 8.240 nan 0.000 0.530 387 D N 1.630 121.981 120.400 -0.082 0.000 2.360 387 D HA 0.227 4.770 4.640 -0.161 0.000 0.242 387 D C 1.028 177.251 176.300 -0.127 0.000 1.184 387 D CA -0.237 53.707 54.000 -0.092 0.000 0.930 387 D CB 0.755 41.507 40.800 -0.080 0.000 1.161 387 D HN 0.163 nan 8.370 nan 0.000 0.447 388 S N -1.001 114.625 115.700 -0.123 0.000 2.597 388 S HA 0.171 4.545 4.470 -0.161 0.000 0.224 388 S C 0.116 174.692 174.600 -0.040 0.000 0.955 388 S CA -0.791 57.335 58.200 -0.124 0.000 0.933 388 S CB -0.354 62.764 63.200 -0.136 0.000 0.788 388 S HN 0.328 nan 8.310 nan 0.000 0.488 389 S N 2.401 118.052 115.700 -0.081 0.000 2.565 389 S HA 0.691 5.064 4.470 -0.161 0.000 0.274 389 S C -0.385 174.178 174.600 -0.062 0.000 1.309 389 S CA -0.627 57.491 58.200 -0.137 0.000 1.043 389 S CB 0.192 63.300 63.200 -0.153 0.000 0.939 389 S HN 0.615 nan 8.310 nan 0.000 0.504 390 F N -1.143 118.706 119.950 -0.167 0.000 2.685 390 F HA 0.682 5.113 4.527 -0.159 0.000 0.315 390 F C 0.493 176.203 175.800 -0.151 0.000 1.126 390 F CA -1.038 56.834 58.000 -0.213 0.000 0.950 390 F CB 0.955 39.829 39.000 -0.210 0.000 1.360 390 F HN 0.360 nan 8.300 nan 0.000 0.469 391 S N -0.148 115.591 115.700 0.065 0.000 2.545 391 S HA 0.431 4.805 4.470 -0.161 0.000 0.232 391 S C 0.132 174.851 174.600 0.198 0.000 1.070 391 S CA 0.319 58.555 58.200 0.059 0.000 0.923 391 S CB 0.640 63.904 63.200 0.106 0.000 0.806 391 S HN 0.407 nan 8.310 nan 0.000 0.506 395 Q N 3.604 123.587 119.800 0.304 0.000 2.327 395 Q HA 0.267 4.511 4.340 -0.161 0.000 0.270 395 Q C -1.226 174.921 176.000 0.246 0.000 1.022 395 Q CA -0.814 55.178 55.803 0.314 0.000 0.773 395 Q CB 1.549 30.541 28.738 0.424 0.000 1.251 395 Q HN 0.508 nan 8.270 nan 0.000 0.457 396 D N 4.160 124.706 120.400 0.244 0.000 2.382 396 D HA 0.113 4.656 4.640 -0.161 0.000 0.245 396 D C 0.660 177.157 176.300 0.329 0.000 1.120 396 D CA 0.098 54.236 54.000 0.231 0.000 0.890 396 D CB 1.193 42.115 40.800 0.204 0.000 1.201 396 D HN 0.526 nan 8.370 nan 0.000 0.433 397 I N 0.482 121.252 120.570 0.332 0.000 3.873 397 I HA 0.063 4.137 4.170 -0.161 0.000 0.284 397 I C 0.288 176.703 176.117 0.496 0.000 1.186 397 I CA 0.479 62.051 61.300 0.454 0.000 1.362 397 I CB 0.337 38.555 38.000 0.363 0.000 1.432 397 I HN 0.068 nan 8.210 nan 0.000 0.454 398 V N 1.591 121.726 119.914 0.369 0.000 2.686 398 V HA 0.687 4.710 4.120 -0.161 0.000 0.306 398 V C 0.096 176.284 176.094 0.157 0.000 1.065 398 V CA -1.134 61.327 62.300 0.268 0.000 0.894 398 V CB 1.837 33.845 31.823 0.309 0.000 1.004 398 V HN 0.258 nan 8.190 nan 0.000 0.424 399 A N 3.515 126.369 122.820 0.058 0.000 2.425 399 A HA 0.449 4.672 4.320 -0.161 0.000 0.242 399 A C 1.184 178.772 177.584 0.006 0.000 1.077 399 A CA -0.003 52.042 52.037 0.014 0.000 0.781 399 A CB 0.098 19.070 19.000 -0.046 0.000 1.020 399 A HN 1.009 nan 8.150 nan 0.000 0.494 400 I N 0.992 121.558 120.570 -0.006 0.000 2.700 400 I HA -0.173 3.900 4.170 -0.161 0.000 0.261 400 I C 2.155 178.211 176.117 -0.102 0.000 1.219 400 I CA 1.870 63.154 61.300 -0.025 0.000 1.463 400 I CB 0.022 38.013 38.000 -0.015 0.000 1.092 400 I HN 0.846 nan 8.210 nan 0.000 0.452 401 T N -2.776 111.705 114.554 -0.122 0.000 3.160 401 T HA 0.068 4.322 4.350 -0.161 0.000 0.257 401 T C 0.495 175.011 174.700 -0.306 0.000 1.147 401 T CA -0.010 61.971 62.100 -0.199 0.000 1.064 401 T CB -0.308 68.475 68.868 -0.141 0.000 0.949 401 T HN 0.219 nan 8.240 nan 0.000 0.526 402 D N -0.022 120.228 120.400 -0.251 0.000 2.527 402 D HA 0.270 4.813 4.640 -0.161 0.000 0.233 402 D C -0.874 175.325 176.300 -0.169 0.000 1.063 402 D CA -0.713 53.130 54.000 -0.262 0.000 0.880 402 D CB 1.515 42.269 40.800 -0.076 0.000 1.457 402 D HN 0.362 nan 8.370 nan 0.000 0.475 403 W N 1.390 122.739 121.300 0.081 0.000 2.190 403 W HA 0.157 4.802 4.660 -0.025 0.000 0.330 403 W C 1.436 178.038 176.519 0.138 0.000 1.299 403 W CA -0.330 57.072 57.345 0.096 0.000 1.215 403 W CB 0.749 30.251 29.460 0.071 0.000 1.147 403 W HN 0.307 nan 8.180 nan 0.000 0.563 404 S N 1.993 117.967 115.700 0.457 0.000 4.225 404 S HA 0.979 5.352 4.470 -0.161 0.000 0.215 404 S C 0.272 175.077 174.600 0.341 0.000 1.051 404 S CA -0.091 58.333 58.200 0.373 0.000 1.729 404 S CB 1.180 64.624 63.200 0.406 0.000 0.892 404 S HN 0.940 nan 8.310 nan 0.000 0.720 405 G N -0.864 108.148 108.800 0.354 0.000 2.404 405 G HA2 0.332 4.195 3.960 -0.161 0.000 0.253 405 G HA3 0.332 4.195 3.960 -0.161 0.000 0.253 405 G C -1.706 173.492 174.900 0.496 0.000 1.253 405 G CA -0.821 44.494 45.100 0.358 0.000 0.917 405 G HN 0.529 nan 8.290 nan 0.000 0.480 406 Y N 1.338 121.823 120.300 0.310 0.000 2.607 406 Y HA 0.464 4.918 4.550 -0.160 0.000 0.348 406 Y C 1.377 177.450 175.900 0.288 0.000 1.261 406 Y CA -0.089 58.224 58.100 0.356 0.000 1.480 406 Y CB 0.829 39.585 38.460 0.494 0.000 1.358 406 Y HN 0.859 nan 8.280 nan 0.000 0.630 407 S N -0.133 115.643 115.700 0.127 0.000 2.588 407 S HA 0.950 5.323 4.470 -0.161 0.000 0.275 407 S C -0.500 173.642 174.600 -0.763 0.000 1.130 407 S CA -0.391 57.559 58.200 -0.417 0.000 0.855 407 S CB 2.255 65.455 63.200 -0.001 0.000 1.116 407 S HN 1.021 nan 8.310 nan 0.000 0.472 408 G N 0.457 108.299 108.800 -1.597 0.000 2.698 408 G HA2 0.603 4.467 3.960 -0.161 0.000 0.293 408 G HA3 0.603 4.467 3.960 -0.161 0.000 0.293 408 G C -0.789 173.529 174.900 -0.970 0.000 1.437 408 G CA -0.390 44.127 45.100 -0.972 0.000 0.852 408 G HN 1.342 nan 8.290 nan 0.000 0.499 409 S N -0.706 114.747 115.700 -0.411 0.000 2.584 409 S HA 0.816 5.190 4.470 -0.161 0.000 0.273 409 S C -0.398 174.421 174.600 0.365 0.000 1.311 409 S CA -0.417 57.680 58.200 -0.170 0.000 1.034 409 S CB 0.824 63.984 63.200 -0.068 0.000 0.939 409 S HN 1.506 nan 8.310 nan 0.000 0.513 410 F N 0.028 120.132 119.950 0.256 0.000 2.626 410 F HA 0.825 5.254 4.527 -0.162 0.000 0.311 410 F C -0.365 175.586 175.800 0.252 0.000 1.088 410 F CA -1.246 56.943 58.000 0.316 0.000 0.949 410 F CB 0.570 39.796 39.000 0.377 0.000 1.322 410 F HN 0.592 nan 8.300 nan 0.000 0.461 411 V N 0.011 120.107 119.914 0.304 0.000 5.546 411 V HA 0.733 4.757 4.120 -0.161 0.000 0.279 411 V C 0.532 176.715 176.094 0.149 0.000 1.521 411 V CA 0.101 62.462 62.300 0.102 0.000 0.732 411 V CB 0.488 32.396 31.823 0.141 0.000 1.397 411 V HN 1.806 nan 8.190 nan 0.000 0.420 412 L N -1.758 119.507 121.223 0.068 0.000 2.057 412 L HA -0.198 4.045 4.340 -0.161 0.000 0.489 412 L C 1.537 178.428 176.870 0.035 0.000 0.713 412 L CA 3.214 58.085 54.840 0.052 0.000 3.232 412 L CB -1.959 40.135 42.059 0.057 0.000 0.661 412 L HN 1.279 nan 8.230 nan 0.000 0.772 413 T N -2.444 112.126 114.554 0.027 0.000 3.051 413 T HA 0.487 4.740 4.350 -0.161 0.000 0.255 413 T C 1.799 176.504 174.700 0.008 0.000 1.085 413 T CA 1.200 63.308 62.100 0.013 0.000 1.109 413 T CB 0.249 69.114 68.868 -0.005 0.000 0.921 413 T HN 1.976 nan 8.240 nan 0.000 0.488 414 G N 1.369 110.176 108.800 0.011 0.000 2.184 414 G HA2 -0.220 3.644 3.960 -0.161 0.000 0.264 414 G HA3 -0.220 3.644 3.960 -0.161 0.000 0.264 414 G C 0.029 174.929 174.900 -0.001 0.000 0.975 414 G CA 0.403 45.507 45.100 0.007 0.000 0.642 414 G HN 0.640 nan 8.290 nan 0.000 0.536 415 L N 0.395 121.613 121.223 -0.008 0.000 2.479 415 L HA 0.469 4.712 4.340 -0.161 0.000 0.249 415 L C 1.405 178.267 176.870 -0.013 0.000 1.178 415 L CA -0.019 54.811 54.840 -0.017 0.000 0.811 415 L CB 0.351 42.391 42.059 -0.031 0.000 1.187 415 L HN 0.241 nan 8.230 nan 0.000 0.480 416 D N -1.333 119.057 120.400 -0.018 0.000 2.368 416 D HA 0.099 4.643 4.640 -0.161 0.000 0.218 416 D C -0.138 176.151 176.300 -0.018 0.000 1.112 416 D CA -0.272 53.720 54.000 -0.014 0.000 0.834 416 D CB -0.181 40.611 40.800 -0.013 0.000 0.953 416 D HN 0.468 nan 8.370 nan 0.000 0.505 417 c N -2.203 116.382 118.600 -0.026 0.000 3.236 417 c HA 0.788 5.261 4.570 -0.161 0.000 0.312 417 c C -0.233 173.833 174.090 -0.041 0.000 1.374 417 c CA -1.374 54.935 56.329 -0.033 0.000 1.455 417 c CB 0.675 43.160 42.510 -0.042 0.000 1.834 417 c HN 0.156 nan 8.230 nan 0.000 0.460 418 M N 2.500 122.071 119.600 -0.048 0.000 2.105 418 M HA 0.385 4.769 4.480 -0.161 0.000 0.350 418 M C 0.246 176.479 176.300 -0.111 0.000 1.308 418 M CA -0.142 55.126 55.300 -0.053 0.000 1.108 418 M CB 0.033 32.615 32.600 -0.030 0.000 1.622 418 M HN 0.836 nan 8.290 nan 0.000 0.468 419 R N 7.594 128.021 120.500 -0.121 0.000 2.234 419 R HA 0.473 4.717 4.340 -0.161 0.000 0.324 419 R C -2.588 173.545 176.300 -0.278 0.000 1.054 419 R CA -1.399 54.584 56.100 -0.194 0.000 0.912 419 R CB 0.526 30.722 30.300 -0.173 0.000 1.030 419 R HN 0.408 nan 8.270 nan 0.000 0.455 420 P HA 0.207 nan 4.420 nan 0.000 0.285 420 P C -0.883 176.199 177.300 -0.364 0.000 1.259 420 P CA -0.429 62.293 63.100 -0.629 0.000 0.794 420 P CB 1.242 32.223 31.700 -1.198 0.000 0.940 421 c N 3.049 121.426 118.600 -0.370 0.000 3.154 421 c HA 0.848 5.322 4.570 -0.161 0.000 0.312 421 c C -0.459 173.460 174.090 -0.286 0.000 1.349 421 c CA -0.418 55.620 56.329 -0.486 0.000 1.518 421 c CB 1.311 42.880 42.510 -1.569 0.000 1.934 421 c HN 0.723 nan 8.230 nan 0.000 0.462 422 F N -0.367 119.393 119.950 -0.315 0.000 2.668 422 F HA 0.859 5.289 4.527 -0.163 0.000 0.309 422 F C -1.326 174.573 175.800 0.164 0.000 1.117 422 F CA -1.138 56.654 58.000 -0.348 0.000 0.951 422 F CB 0.898 39.281 39.000 -1.029 0.000 1.323 422 F HN 0.841 nan 8.300 nan 0.000 0.451 423 W N 1.503 122.992 121.300 0.315 0.000 2.799 423 W HA 0.860 5.419 4.660 -0.167 0.000 0.349 423 W C -2.189 174.480 176.519 0.250 0.000 1.100 423 W CA -1.601 55.889 57.345 0.243 0.000 1.174 423 W CB 1.001 30.594 29.460 0.223 0.000 1.427 423 W HN 0.529 nan 8.180 nan 0.000 0.547 424 V N 1.356 121.560 119.914 0.483 0.000 2.588 424 V HA 0.207 4.231 4.120 -0.161 0.000 0.304 424 V C -0.182 176.195 176.094 0.472 0.000 1.042 424 V CA -0.880 61.598 62.300 0.296 0.000 0.877 424 V CB 1.589 33.368 31.823 -0.073 0.000 0.996 424 V HN 0.644 nan 8.190 nan 0.000 0.425 425 E N 4.462 124.989 120.200 0.545 0.000 2.259 425 E HA 0.461 4.715 4.350 -0.161 0.000 0.281 425 E C -1.333 175.439 176.600 0.287 0.000 1.027 425 E CA -0.535 56.099 56.400 0.390 0.000 0.838 425 E CB 1.037 31.000 29.700 0.438 0.000 1.066 425 E HN 0.648 nan 8.360 nan 0.000 0.401 426 L N 6.862 128.223 121.223 0.231 0.000 2.313 426 L HA 0.405 4.649 4.340 -0.161 0.000 0.273 426 L C -0.163 176.823 176.870 0.193 0.000 1.028 426 L CA -0.586 54.395 54.840 0.235 0.000 0.871 426 L CB 0.681 42.879 42.059 0.232 0.000 1.242 426 L HN 0.513 nan 8.230 nan 0.000 0.434 427 I N 3.979 124.647 120.570 0.164 0.000 2.416 427 I HA 0.276 4.350 4.170 -0.161 0.000 0.288 427 I C 0.208 176.315 176.117 -0.018 0.000 1.051 427 I CA -0.247 61.086 61.300 0.055 0.000 1.375 427 I CB 0.437 38.423 38.000 -0.022 0.000 1.407 427 I HN 0.514 nan 8.210 nan 0.000 0.516 428 R N 4.179 124.668 120.500 -0.018 0.000 2.803 428 R HA 0.785 5.029 4.340 -0.161 0.000 0.276 428 R C 0.230 176.314 176.300 -0.360 0.000 0.978 428 R CA -0.435 55.584 56.100 -0.136 0.000 0.939 428 R CB 1.503 31.838 30.300 0.058 0.000 1.179 428 R HN 0.889 nan 8.270 nan 0.000 0.472 429 G N 1.111 109.539 108.800 -0.619 0.000 2.484 429 G HA2 -0.213 3.650 3.960 -0.161 0.000 0.225 429 G HA3 -0.213 3.650 3.960 -0.161 0.000 0.225 429 G C -0.884 173.695 174.900 -0.535 0.000 1.250 429 G CA -0.669 43.932 45.100 -0.831 0.000 0.926 429 G HN 0.421 nan 8.290 nan 0.000 0.581 430 Q N 1.385 120.925 119.800 -0.432 0.000 2.421 430 Q HA 0.278 4.521 4.340 -0.161 0.000 0.255 430 Q C -1.272 174.573 176.000 -0.259 0.000 1.013 430 Q CA -0.261 55.366 55.803 -0.293 0.000 0.895 430 Q CB 1.298 29.914 28.738 -0.204 0.000 1.271 430 Q HN 0.452 nan 8.270 nan 0.000 0.460 431 P HA 0.086 nan 4.420 nan 0.000 0.261 431 P C 0.177 177.343 177.300 -0.224 0.000 1.268 431 P CA 0.553 63.538 63.100 -0.193 0.000 0.833 431 P CB 0.466 32.087 31.700 -0.131 0.000 1.231 432 K N -0.092 120.098 120.400 -0.349 0.000 2.243 432 K HA 0.079 4.303 4.320 -0.161 0.000 0.201 432 K C 0.880 177.327 176.600 -0.255 0.000 1.051 432 K CA 0.719 56.777 56.287 -0.382 0.000 0.970 432 K CB 0.314 32.271 32.500 -0.904 0.000 0.755 432 K HN 0.327 nan 8.250 nan 0.000 0.465 436 T N -1.883 112.468 114.554 -0.338 0.000 2.862 436 T HA 0.488 4.741 4.350 -0.161 0.000 0.276 436 T C 1.944 176.467 174.700 -0.293 0.000 0.974 436 T CA -0.853 60.999 62.100 -0.413 0.000 0.966 436 T CB 1.122 69.409 68.868 -0.969 0.000 1.072 436 T HN 0.232 nan 8.240 nan 0.000 0.538 437 I N -2.336 118.149 120.570 -0.141 0.000 3.111 437 I HA 0.283 4.357 4.170 -0.161 0.000 0.272 437 I C 0.485 176.634 176.117 0.054 0.000 1.268 437 I CA -0.516 60.785 61.300 0.001 0.000 1.467 437 I CB -0.197 37.864 38.000 0.102 0.000 1.087 437 I HN 0.611 nan 8.210 nan 0.000 0.467 438 W N 0.963 122.223 121.300 -0.067 0.000 2.929 438 W HA 0.705 5.294 4.660 -0.120 0.000 0.345 438 W C -1.313 175.154 176.519 -0.086 0.000 1.151 438 W CA -1.005 56.303 57.345 -0.062 0.000 1.111 438 W CB 0.586 30.013 29.460 -0.055 0.000 1.449 438 W HN -0.334 nan 8.180 nan 0.000 0.572 439 T N 1.697 116.424 114.554 0.288 0.000 2.881 439 T HA 0.479 4.733 4.350 -0.161 0.000 0.290 439 T C -1.008 173.908 174.700 0.359 0.000 1.000 439 T CA -0.272 61.924 62.100 0.160 0.000 0.978 439 T CB 2.109 70.988 68.868 0.018 0.000 0.997 439 T HN 0.528 nan 8.240 nan 0.000 0.443 440 S N 0.831 116.756 115.700 0.376 0.000 2.705 440 S HA 0.909 5.283 4.470 -0.161 0.000 0.280 440 S C -1.089 173.610 174.600 0.165 0.000 1.174 440 S CA -0.466 57.883 58.200 0.249 0.000 0.823 440 S CB 1.672 64.994 63.200 0.204 0.000 1.162 440 S HN 1.081 nan 8.310 nan 0.000 0.487 441 G N 0.873 109.735 108.800 0.103 0.000 2.667 441 G HA2 0.603 4.467 3.960 -0.161 0.000 0.298 441 G HA3 0.603 4.467 3.960 -0.161 0.000 0.298 441 G C -0.671 174.268 174.900 0.065 0.000 1.377 441 G CA -0.105 45.051 45.100 0.093 0.000 0.964 441 G HN 1.045 nan 8.290 nan 0.000 0.493 442 S N -0.585 115.171 115.700 0.093 0.000 2.768 442 S HA 0.891 5.264 4.470 -0.161 0.000 0.300 442 S C 0.140 174.792 174.600 0.087 0.000 1.122 442 S CA 0.071 58.308 58.200 0.062 0.000 0.995 442 S CB 1.726 64.976 63.200 0.085 0.000 1.195 442 S HN 1.840 nan 8.310 nan 0.000 0.547 443 S N -0.289 115.453 115.700 0.070 0.000 2.564 443 S HA 0.764 5.138 4.470 -0.161 0.000 0.274 443 S C -0.659 174.002 174.600 0.102 0.000 1.124 443 S CA -1.011 57.257 58.200 0.113 0.000 0.869 443 S CB 0.794 64.036 63.200 0.070 0.000 1.105 443 S HN 1.270 nan 8.310 nan 0.000 0.472 444 I N -0.522 120.142 120.570 0.157 0.000 2.892 444 I HA 0.935 5.008 4.170 -0.161 0.000 0.306 444 I C -0.580 175.601 176.117 0.106 0.000 1.078 444 I CA -0.938 60.407 61.300 0.076 0.000 1.032 444 I CB 2.227 40.308 38.000 0.136 0.000 1.229 444 I HN 0.924 nan 8.210 nan 0.000 0.435 445 S N 2.008 117.632 115.700 -0.126 0.000 2.579 445 S HA 0.825 5.199 4.470 -0.161 0.000 0.272 445 S C -1.373 172.919 174.600 -0.512 0.000 1.141 445 S CA -0.606 57.573 58.200 -0.035 0.000 0.843 445 S CB 1.898 65.288 63.200 0.317 0.000 1.122 445 S HN 0.592 nan 8.310 nan 0.000 0.468 446 F N -0.504 119.221 119.950 -0.375 0.000 2.613 446 F HA 0.740 5.169 4.527 -0.163 0.000 0.310 446 F C -0.267 175.391 175.800 -0.236 0.000 1.085 446 F CA -0.786 57.010 58.000 -0.339 0.000 0.945 446 F CB 1.963 40.614 39.000 -0.582 0.000 1.298 446 F HN 0.857 nan 8.300 nan 0.000 0.455 447 c N 0.857 119.506 118.600 0.082 0.000 2.634 447 c HA 0.781 5.254 4.570 -0.161 0.000 0.313 447 c C 0.483 174.577 174.090 0.007 0.000 1.198 447 c CA -1.006 55.307 56.329 -0.028 0.000 1.605 447 c CB 1.527 43.874 42.510 -0.271 0.000 2.196 447 c HN 1.023 nan 8.230 nan 0.000 0.486 448 G N 1.448 110.096 108.800 -0.254 0.000 2.378 448 G HA2 0.512 4.375 3.960 -0.161 0.000 0.255 448 G HA3 0.512 4.375 3.960 -0.161 0.000 0.255 448 G C -0.382 174.203 174.900 -0.525 0.000 1.270 448 G CA 0.106 44.685 45.100 -0.868 0.000 0.876 448 G HN 1.185 nan 8.290 nan 0.000 0.521 449 V N 0.164 119.775 119.914 -0.505 0.000 2.962 449 V HA 0.603 4.627 4.120 -0.161 0.000 0.313 449 V C -0.302 175.609 176.094 -0.306 0.000 1.099 449 V CA -1.568 60.547 62.300 -0.308 0.000 0.971 449 V CB 2.368 34.082 31.823 -0.182 0.000 1.028 449 V HN 0.468 nan 8.190 nan 0.000 0.430 450 N N 2.131 120.701 118.700 -0.216 0.000 3.271 450 N HA 0.527 5.170 4.740 -0.161 0.000 0.303 450 N C -0.384 175.055 175.510 -0.119 0.000 1.415 450 N CA 0.525 53.468 53.050 -0.177 0.000 1.159 450 N CB 0.023 38.417 38.487 -0.155 0.000 1.432 450 N HN 1.171 nan 8.380 nan 0.000 0.521 451 S N -1.172 114.464 115.700 -0.108 0.000 2.672 451 S HA 0.411 4.785 4.470 -0.161 0.000 0.271 451 S C -1.300 173.274 174.600 -0.043 0.000 1.171 451 S CA -1.038 57.124 58.200 -0.063 0.000 0.817 451 S CB 1.070 64.240 63.200 -0.051 0.000 1.150 451 S HN -0.014 nan 8.310 nan 0.000 0.478 452 D N 1.962 122.354 120.400 -0.014 0.000 2.414 452 D HA 0.547 5.090 4.640 -0.161 0.000 0.242 452 D C 0.482 176.803 176.300 0.036 0.000 1.129 452 D CA 0.651 54.658 54.000 0.012 0.000 0.885 452 D CB 1.229 42.040 40.800 0.018 0.000 1.198 452 D HN 0.783 nan 8.370 nan 0.000 0.437 453 T N -2.204 112.392 114.554 0.069 0.000 2.804 453 T HA 0.712 4.966 4.350 -0.161 0.000 0.290 453 T C -0.752 174.047 174.700 0.165 0.000 1.099 453 T CA -0.907 61.270 62.100 0.129 0.000 1.011 453 T CB 1.638 70.591 68.868 0.142 0.000 1.291 453 T HN 0.184 nan 8.240 nan 0.000 0.523 454 V N -0.433 119.630 119.914 0.248 0.000 3.012 454 V HA 0.772 4.795 4.120 -0.161 0.000 0.307 454 V C 0.136 176.460 176.094 0.384 0.000 1.166 454 V CA -0.114 62.334 62.300 0.248 0.000 0.974 454 V CB 1.856 33.771 31.823 0.153 0.000 1.040 454 V HN 1.472 nan 8.190 nan 0.000 0.428 455 G N 3.335 112.327 108.800 0.320 0.000 2.415 455 G HA2 0.528 4.392 3.960 -0.161 0.000 0.269 455 G HA3 0.528 4.392 3.960 -0.161 0.000 0.269 455 G C -1.299 173.815 174.900 0.357 0.000 1.209 455 G CA 0.072 45.395 45.100 0.372 0.000 0.835 455 G HN 0.875 nan 8.290 nan 0.000 0.534 456 W N 0.119 121.449 121.300 0.050 0.000 2.955 456 W HA 0.643 5.210 4.660 -0.155 0.000 0.428 456 W C -0.843 175.540 176.519 -0.227 0.000 1.041 456 W CA -0.924 56.233 57.345 -0.312 0.000 1.220 456 W CB 1.252 30.162 29.460 -0.918 0.000 1.459 456 W HN 0.632 nan 8.180 nan 0.000 0.618 457 S N 1.425 116.756 115.700 -0.615 0.000 2.605 457 S HA 0.554 4.927 4.470 -0.161 0.000 0.308 457 S C -1.548 172.701 174.600 -0.585 0.000 1.113 457 S CA -0.440 57.529 58.200 -0.386 0.000 1.049 457 S CB 0.356 63.352 63.200 -0.339 0.000 1.001 457 S HN 0.324 nan 8.310 nan 0.000 0.480 458 W N 6.738 128.046 121.300 0.014 0.000 2.165 458 W HA 0.291 4.852 4.660 -0.164 0.000 0.288 458 W C -2.637 173.921 176.519 0.066 0.000 0.900 458 W CA -1.624 55.740 57.345 0.033 0.000 1.914 458 W CB 0.937 30.521 29.460 0.206 0.000 2.091 458 W HN 0.531 nan 8.180 nan 0.000 0.399 459 P HA 0.096 nan 4.420 nan 0.000 0.282 459 P C 0.633 178.027 177.300 0.156 0.000 1.287 459 P CA 0.040 63.228 63.100 0.147 0.000 0.792 459 P CB 1.731 33.462 31.700 0.052 0.000 1.163 460 D N -0.543 119.959 120.400 0.169 0.000 2.097 460 D HA -0.082 4.461 4.640 -0.161 0.000 0.195 460 D C 1.435 177.823 176.300 0.147 0.000 0.989 460 D CA 2.538 56.642 54.000 0.173 0.000 0.827 460 D CB -0.754 40.170 40.800 0.207 0.000 0.966 460 D HN 0.669 nan 8.370 nan 0.000 0.456 461 G N -0.660 108.218 108.800 0.129 0.000 2.179 461 G HA2 -0.219 3.645 3.960 -0.161 0.000 0.260 461 G HA3 -0.219 3.645 3.960 -0.161 0.000 0.260 461 G C 0.426 175.408 174.900 0.137 0.000 0.977 461 G CA 0.590 45.753 45.100 0.104 0.000 0.641 461 G HN 0.762 nan 8.290 nan 0.000 0.533 462 A N -0.136 122.799 122.820 0.191 0.000 2.386 462 A HA 0.635 4.858 4.320 -0.161 0.000 0.248 462 A C 0.309 178.041 177.584 0.247 0.000 1.082 462 A CA 0.216 52.412 52.037 0.265 0.000 0.789 462 A CB 0.349 19.578 19.000 0.383 0.000 1.025 462 A HN 0.479 nan 8.150 nan 0.000 0.490 463 E N 1.076 121.454 120.200 0.298 0.000 2.063 463 E HA 0.407 4.661 4.350 -0.161 0.000 0.265 463 E C -1.299 175.486 176.600 0.308 0.000 0.919 463 E CA -0.365 56.176 56.400 0.235 0.000 0.756 463 E CB 0.975 30.782 29.700 0.179 0.000 1.120 463 E HN 0.430 nan 8.360 nan 0.000 0.414 464 L N 3.991 125.323 121.223 0.182 0.000 2.375 464 L HA 0.446 4.690 4.340 -0.161 0.000 0.268 464 L C -1.560 175.365 176.870 0.093 0.000 1.058 464 L CA -1.705 53.191 54.840 0.093 0.000 0.803 464 L CB -0.106 41.902 42.059 -0.086 0.000 1.212 464 L HN 0.448 nan 8.230 nan 0.000 0.451 465 P HA 0.355 nan 4.420 nan 0.000 0.277 465 P C -0.619 176.887 177.300 0.345 0.000 1.271 465 P CA -0.400 62.762 63.100 0.104 0.000 0.795 465 P CB 0.630 32.378 31.700 0.080 0.000 1.101 466 F N -0.740 119.363 119.950 0.254 0.000 2.266 466 F HA 0.167 4.607 4.527 -0.146 0.000 0.306 466 F C 2.326 178.193 175.800 0.112 0.000 1.016 466 F CA -1.079 57.020 58.000 0.164 0.000 1.127 466 F CB -1.353 37.727 39.000 0.135 0.000 1.735 466 F HN 0.204 nan 8.300 nan 0.000 0.540 467 S N -0.458 115.406 115.700 0.273 0.000 2.402 467 S HA 0.086 4.459 4.470 -0.161 0.000 0.229 467 S C 0.740 175.422 174.600 0.138 0.000 1.021 467 S CA 0.866 59.153 58.200 0.146 0.000 0.974 467 S CB -0.130 63.114 63.200 0.074 0.000 0.800 467 S HN 0.261 nan 8.310 nan 0.000 0.484 468 I N 0.000 120.674 120.570 0.173 0.000 2.984 468 I HA 0.000 4.074 4.170 -0.161 0.000 0.288 468 I CA 0.000 61.387 61.300 0.144 0.000 1.566 468 I CB 0.000 38.053 38.000 0.088 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494