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 2hu0_1_G DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS SNGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 0.000 176.038 176.094 -0.093 0.000 1.182 83 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 83 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 84 K N 2.824 123.191 120.400 -0.055 0.000 2.569 84 K HA 0.110 4.431 4.320 0.000 0.000 0.280 84 K C -0.308 176.277 176.600 -0.025 0.000 0.984 84 K CA -0.120 56.144 56.287 -0.039 0.000 1.064 84 K CB 0.366 32.857 32.500 -0.015 0.000 0.866 84 K HN 0.414 nan 8.250 nan 0.000 0.492 85 L N 2.891 124.107 121.223 -0.012 0.000 2.360 85 L HA 0.175 4.515 4.340 0.000 0.000 0.276 85 L C -0.260 176.632 176.870 0.036 0.000 1.121 85 L CA 0.578 55.429 54.840 0.019 0.000 0.845 85 L CB 0.637 42.722 42.059 0.043 0.000 1.143 85 L HN 0.729 nan 8.230 nan 0.000 0.452 86 A N 3.291 126.132 122.820 0.036 0.000 2.306 86 A HA 0.664 4.984 4.320 0.000 0.000 0.314 86 A C 0.647 178.259 177.584 0.048 0.000 1.164 86 A CA 0.026 52.087 52.037 0.040 0.000 0.822 86 A CB 0.836 19.853 19.000 0.029 0.000 1.130 86 A HN 0.859 nan 8.150 nan 0.000 0.496 87 G N 0.523 109.355 108.800 0.053 0.000 4.098 87 G HA2 0.165 4.125 3.960 0.000 0.000 0.300 87 G HA3 0.165 4.125 3.960 0.000 0.000 0.300 87 G C 0.444 175.361 174.900 0.027 0.000 1.187 87 G CA 0.251 45.381 45.100 0.050 0.000 0.964 87 G HN 0.928 nan 8.290 nan 0.000 0.559 88 N N -0.384 118.328 118.700 0.021 0.000 2.416 88 N HA -0.034 4.706 4.740 0.000 0.000 0.177 88 N C 1.399 176.910 175.510 0.001 0.000 1.036 88 N CA 0.366 53.421 53.050 0.008 0.000 0.901 88 N CB 0.088 38.581 38.487 0.010 0.000 0.976 88 N HN 0.236 nan 8.380 nan 0.000 0.444 89 S N -0.246 115.457 115.700 0.005 0.000 2.634 89 S HA 0.365 4.835 4.470 0.000 0.000 0.261 89 S C 0.095 174.692 174.600 -0.006 0.000 1.271 89 S CA -0.869 57.330 58.200 -0.001 0.000 0.985 89 S CB 1.456 64.656 63.200 0.001 0.000 0.968 89 S HN 0.113 nan 8.310 nan 0.000 0.568 90 S N -0.219 115.474 115.700 -0.012 0.000 2.747 90 S HA 0.508 4.978 4.470 0.000 0.000 0.300 90 S C -0.050 174.530 174.600 -0.034 0.000 1.121 90 S CA -0.876 57.310 58.200 -0.023 0.000 0.995 90 S CB 0.354 63.539 63.200 -0.023 0.000 1.113 90 S HN 0.595 nan 8.310 nan 0.000 0.547 91 L N 1.465 122.639 121.223 -0.082 0.000 2.490 91 L HA 0.116 4.457 4.340 0.000 0.000 0.274 91 L C 0.035 176.909 176.870 0.006 0.000 1.201 91 L CA -0.473 54.292 54.840 -0.125 0.000 0.869 91 L CB -0.160 41.657 42.059 -0.403 0.000 1.123 91 L HN 0.648 nan 8.230 nan 0.000 0.484 92 c N 4.213 122.804 118.600 -0.014 0.000 2.679 92 c HA 0.178 4.748 4.570 0.000 0.000 0.417 92 c C -1.505 172.606 174.090 0.034 0.000 1.302 92 c CA -0.939 55.381 56.329 -0.014 0.000 1.973 92 c CB -0.436 42.015 42.510 -0.098 0.000 2.715 92 c HN 0.541 nan 8.230 nan 0.000 0.628 93 P HA 0.477 nan 4.420 nan 0.000 0.279 93 P C -0.837 176.277 177.300 -0.311 0.000 1.239 93 P CA 0.286 63.272 63.100 -0.189 0.000 0.789 93 P CB 0.679 32.297 31.700 -0.136 0.000 0.933 94 I N -0.886 119.394 120.570 -0.483 0.000 3.095 94 I HA 0.504 4.674 4.170 0.000 0.000 0.310 94 I C 0.116 175.963 176.117 -0.451 0.000 1.196 94 I CA -0.971 60.020 61.300 -0.515 0.000 0.985 94 I CB 2.234 39.761 38.000 -0.788 0.000 1.250 94 I HN 0.028 nan 8.210 nan 0.000 0.446 95 N N 0.975 119.441 118.700 -0.390 0.000 2.297 95 N HA 0.357 5.097 4.740 0.000 0.000 0.208 95 N C 0.234 175.657 175.510 -0.145 0.000 1.176 95 N CA 0.469 53.398 53.050 -0.203 0.000 0.882 95 N CB 1.993 40.399 38.487 -0.136 0.000 1.134 95 N HN 0.935 nan 8.380 nan 0.000 0.489 96 G N -0.261 108.256 108.800 -0.471 0.000 2.634 96 G HA2 0.506 4.466 3.960 0.000 0.000 0.309 96 G HA3 0.506 4.466 3.960 0.000 0.000 0.309 96 G C -2.239 172.158 174.900 -0.838 0.000 1.299 96 G CA -0.698 44.164 45.100 -0.396 0.000 0.798 96 G HN 0.060 nan 8.290 nan 0.000 0.490 97 W N -0.099 121.186 121.300 -0.024 0.000 2.839 97 W HA 0.714 5.374 4.660 0.000 0.000 0.334 97 W C 0.067 176.700 176.519 0.190 0.000 1.064 97 W CA -0.707 56.671 57.345 0.054 0.000 1.236 97 W CB 2.351 31.904 29.460 0.155 0.000 1.405 97 W HN 0.759 nan 8.180 nan 0.000 0.478 98 A N 2.463 125.480 122.820 0.328 0.000 2.305 98 A HA 0.709 5.029 4.320 0.000 0.000 0.322 98 A C -0.152 177.547 177.584 0.192 0.000 1.187 98 A CA -0.827 51.358 52.037 0.247 0.000 0.825 98 A CB 0.334 19.402 19.000 0.114 0.000 1.164 98 A HN 0.783 nan 8.150 nan 0.000 0.498 99 V N 1.133 121.038 119.914 -0.016 0.000 2.644 99 V HA -0.014 4.106 4.120 0.000 0.000 0.305 99 V C 0.616 176.510 176.094 -0.335 0.000 1.053 99 V CA 0.714 62.649 62.300 -0.610 0.000 1.186 99 V CB -0.764 30.591 31.823 -0.780 0.000 0.895 99 V HN 0.950 nan 8.190 nan 0.000 0.490 100 Y N 3.206 123.166 120.300 -0.566 0.000 2.609 100 Y HA 0.361 4.911 4.550 0.000 0.000 0.281 100 Y C 1.254 177.001 175.900 -0.254 0.000 1.132 100 Y CA 0.696 58.632 58.100 -0.274 0.000 1.264 100 Y CB 0.772 39.150 38.460 -0.137 0.000 1.325 100 Y HN 0.968 nan 8.280 nan 0.000 0.514 101 S N -0.086 115.439 115.700 -0.292 0.000 2.643 101 S HA 0.542 5.012 4.470 0.000 0.000 0.270 101 S C -1.534 172.917 174.600 -0.249 0.000 1.166 101 S CA -0.982 57.050 58.200 -0.280 0.000 0.815 101 S CB 2.531 65.602 63.200 -0.215 0.000 1.139 101 S HN 0.149 nan 8.310 nan 0.000 0.472 102 K N 0.567 120.871 120.400 -0.159 0.000 2.606 102 K HA 0.262 4.582 4.320 0.000 0.000 0.259 102 K C -0.790 175.779 176.600 -0.052 0.000 1.001 102 K CA -0.320 55.917 56.287 -0.083 0.000 0.881 102 K CB 1.243 33.712 32.500 -0.052 0.000 1.288 102 K HN 0.755 nan 8.250 nan 0.000 0.452 103 D N 3.053 123.432 120.400 -0.035 0.000 2.216 103 D HA -0.067 4.573 4.640 0.000 0.000 0.208 103 D C 0.041 176.327 176.300 -0.023 0.000 0.960 103 D CA 0.941 54.913 54.000 -0.047 0.000 0.861 103 D CB -0.209 40.546 40.800 -0.075 0.000 0.985 103 D HN 0.841 nan 8.370 nan 0.000 0.493 104 N N -1.092 117.614 118.700 0.010 0.000 2.850 104 N HA -0.257 4.483 4.740 0.000 0.000 0.249 104 N C 0.932 176.453 175.510 0.019 0.000 1.060 104 N CA 0.610 53.679 53.050 0.032 0.000 0.825 104 N CB -1.303 37.202 38.487 0.030 0.000 1.132 104 N HN 0.334 nan 8.380 nan 0.000 0.564 105 S N 0.246 115.939 115.700 -0.011 0.000 2.372 105 S HA -0.210 4.260 4.470 0.000 0.000 0.227 105 S C 1.578 176.176 174.600 -0.003 0.000 1.044 105 S CA 1.528 59.703 58.200 -0.042 0.000 1.050 105 S CB -0.335 62.808 63.200 -0.095 0.000 0.901 105 S HN 0.448 nan 8.310 nan 0.000 0.447 106 I N 1.543 122.142 120.570 0.047 0.000 2.286 106 I HA -0.096 4.074 4.170 0.000 0.000 0.245 106 I C 3.096 179.363 176.117 0.251 0.000 1.104 106 I CA 1.169 62.538 61.300 0.114 0.000 1.397 106 I CB -0.323 37.746 38.000 0.115 0.000 1.072 106 I HN 0.220 nan 8.210 nan 0.000 0.417 107 R N 0.672 121.289 120.500 0.194 0.000 2.105 107 R HA -0.140 4.200 4.340 0.000 0.000 0.239 107 R C 2.257 178.594 176.300 0.062 0.000 1.135 107 R CA 1.459 57.657 56.100 0.163 0.000 0.967 107 R CB -0.308 30.059 30.300 0.113 0.000 0.861 107 R HN 0.372 nan 8.270 nan 0.000 0.442 108 I N -0.718 119.870 120.570 0.029 0.000 2.406 108 I HA -0.077 4.094 4.170 0.000 0.000 0.249 108 I C 2.277 178.365 176.117 -0.049 0.000 1.122 108 I CA 1.042 62.330 61.300 -0.021 0.000 1.431 108 I CB -0.341 37.641 38.000 -0.031 0.000 1.087 108 I HN 0.263 nan 8.210 nan 0.000 0.424 109 G N -0.371 108.412 108.800 -0.027 0.000 2.708 109 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 109 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 109 G C 1.645 176.500 174.900 -0.076 0.000 1.141 109 G CA 0.771 45.838 45.100 -0.056 0.000 0.788 109 G HN 0.332 nan 8.290 nan 0.000 0.531 110 S N -0.369 115.234 115.700 -0.163 0.000 2.382 110 S HA -0.060 4.410 4.470 0.000 0.000 0.228 110 S C 2.090 176.488 174.600 -0.337 0.000 1.027 110 S CA 1.975 59.842 58.200 -0.555 0.000 0.991 110 S CB -0.091 62.693 63.200 -0.693 0.000 0.823 110 S HN 0.588 nan 8.310 nan 0.000 0.469 111 K N -0.647 119.634 120.400 -0.198 0.000 2.353 111 K HA 0.263 4.583 4.320 0.000 0.000 0.206 111 K C 1.120 177.659 176.600 -0.102 0.000 1.191 111 K CA 0.516 56.718 56.287 -0.141 0.000 0.897 111 K CB -0.318 32.114 32.500 -0.114 0.000 1.283 111 K HN 0.294 nan 8.250 nan 0.000 0.477 112 G N 1.129 109.876 108.800 -0.089 0.000 2.732 112 G HA2 -0.008 3.952 3.960 0.000 0.000 0.244 112 G HA3 -0.008 3.952 3.960 0.000 0.000 0.244 112 G C -0.735 174.099 174.900 -0.109 0.000 1.226 112 G CA -0.242 44.814 45.100 -0.073 0.000 0.860 112 G HN 0.339 nan 8.290 nan 0.000 0.583 113 D N 0.471 120.798 120.400 -0.121 0.000 2.524 113 D HA 0.292 4.932 4.640 0.000 0.000 0.222 113 D C -0.098 175.969 176.300 -0.389 0.000 1.142 113 D CA 0.132 53.987 54.000 -0.242 0.000 0.973 113 D CB 1.065 41.723 40.800 -0.237 0.000 1.025 113 D HN -0.012 nan 8.370 nan 0.000 0.519 114 V N 2.205 121.928 119.914 -0.318 0.000 2.513 114 V HA 0.355 4.475 4.120 0.000 0.000 0.299 114 V C 0.424 176.330 176.094 -0.314 0.000 1.035 114 V CA -0.929 61.175 62.300 -0.328 0.000 0.889 114 V CB 1.473 33.176 31.823 -0.200 0.000 0.988 114 V HN 0.244 nan 8.190 nan 0.000 0.440 115 F N 2.423 122.224 119.950 -0.249 0.000 2.506 115 F HA 0.255 4.782 4.527 0.000 0.000 0.351 115 F C 0.607 176.279 175.800 -0.214 0.000 1.136 115 F CA 0.153 58.025 58.000 -0.214 0.000 1.298 115 F CB 1.197 40.061 39.000 -0.226 0.000 1.145 115 F HN 0.369 nan 8.300 nan 0.000 0.593 116 V N 6.720 126.698 119.914 0.106 0.000 2.461 116 V HA 0.567 4.687 4.120 0.000 0.000 0.275 116 V C -0.313 175.805 176.094 0.039 0.000 1.047 116 V CA -0.268 62.035 62.300 0.004 0.000 0.955 116 V CB 0.361 32.186 31.823 0.003 0.000 0.988 116 V HN 0.645 nan 8.190 nan 0.000 0.471 117 I N 4.297 124.865 120.570 -0.003 0.000 3.466 117 I HA 0.845 5.015 4.170 0.000 0.000 0.311 117 I C -1.054 175.077 176.117 0.022 0.000 1.155 117 I CA -1.384 59.916 61.300 0.001 0.000 0.959 117 I CB 2.495 40.428 38.000 -0.112 0.000 1.332 117 I HN 0.461 nan 8.210 nan 0.000 0.483 118 R N 1.306 121.830 120.500 0.041 0.000 2.604 118 R HA 0.289 4.629 4.340 0.000 0.000 0.270 118 R C -1.372 174.963 176.300 0.059 0.000 1.052 118 R CA -0.445 55.669 56.100 0.023 0.000 0.902 118 R CB 1.481 31.784 30.300 0.005 0.000 1.233 118 R HN 0.917 nan 8.270 nan 0.000 0.455 119 E N 0.591 120.830 120.200 0.066 0.000 2.291 119 E HA -0.140 4.210 4.350 0.000 0.000 0.181 119 E C -2.112 174.474 176.600 -0.024 0.000 1.480 119 E CA 0.099 56.593 56.400 0.158 0.000 0.674 119 E CB -1.149 28.758 29.700 0.344 0.000 1.108 119 E HN 0.261 nan 8.360 nan 0.000 0.357 120 P HA 0.065 nan 4.420 nan 0.000 0.238 120 P C -0.360 176.391 177.300 -0.915 0.000 1.794 120 P CA -0.219 62.657 63.100 -0.372 0.000 1.088 120 P CB -0.831 30.738 31.700 -0.218 0.000 1.923 121 F N 1.545 120.959 119.950 -0.894 0.000 2.389 121 F HA 0.511 5.038 4.527 0.000 0.000 0.337 121 F C 0.134 175.543 175.800 -0.651 0.000 1.112 121 F CA -1.478 55.712 58.000 -1.351 0.000 1.192 121 F CB 0.215 38.956 39.000 -0.431 0.000 1.185 121 F HN -0.033 nan 8.300 nan 0.000 0.552 122 I N 2.177 122.473 120.570 -0.458 0.000 2.566 122 I HA 0.469 4.639 4.170 0.000 0.000 0.303 122 I C 0.050 176.229 176.117 0.104 0.000 0.983 122 I CA -0.588 60.530 61.300 -0.303 0.000 1.235 122 I CB 1.738 39.182 38.000 -0.927 0.000 1.386 122 I HN 0.793 nan 8.210 nan 0.000 0.494 123 S N 3.636 119.486 115.700 0.251 0.000 2.533 123 S HA 0.611 5.081 4.470 0.000 0.000 0.271 123 S C -1.186 173.772 174.600 0.596 0.000 1.143 123 S CA -0.517 57.983 58.200 0.500 0.000 0.891 123 S CB 1.134 64.699 63.200 0.609 0.000 1.105 123 S HN 0.695 nan 8.310 nan 0.000 0.468 124 c N 2.536 121.442 118.600 0.511 0.000 2.719 124 c HA 0.947 5.517 4.570 0.000 0.000 0.327 124 c C 0.936 175.108 174.090 0.137 0.000 1.238 124 c CA -0.580 55.984 56.329 0.392 0.000 1.727 124 c CB 1.267 43.963 42.510 0.309 0.000 2.256 124 c HN 1.014 nan 8.230 nan 0.000 0.489 125 S N 0.145 115.814 115.700 -0.052 0.000 2.618 125 S HA 0.386 4.856 4.470 0.000 0.000 0.284 125 S C 0.542 175.065 174.600 -0.129 0.000 1.102 125 S CA -0.187 57.739 58.200 -0.457 0.000 0.984 125 S CB 0.065 62.689 63.200 -0.959 0.000 1.280 125 S HN 0.927 nan 8.310 nan 0.000 0.525 126 H N -0.150 118.731 119.070 -0.316 0.000 2.524 126 H HA 0.488 5.045 4.556 0.000 0.000 0.280 126 H C 0.764 176.040 175.328 -0.086 0.000 1.018 126 H CA -0.129 55.851 56.048 -0.113 0.000 1.165 126 H CB -0.487 29.239 29.762 -0.060 0.000 1.411 126 H HN 0.457 nan 8.280 nan 0.000 0.569 127 L N -0.365 120.629 121.223 -0.382 0.000 2.860 127 L HA 0.227 4.567 4.340 0.000 0.000 0.251 127 L C 0.386 177.186 176.870 -0.116 0.000 1.041 127 L CA 0.182 54.832 54.840 -0.317 0.000 0.985 127 L CB 0.759 42.539 42.059 -0.465 0.000 1.656 127 L HN 0.236 nan 8.230 nan 0.000 0.526 128 E N -1.336 118.832 120.200 -0.053 0.000 2.446 128 E HA 0.510 4.860 4.350 0.000 0.000 0.269 128 E C -1.515 175.179 176.600 0.156 0.000 0.977 128 E CA -0.849 55.585 56.400 0.057 0.000 0.854 128 E CB 2.308 32.043 29.700 0.058 0.000 1.545 128 E HN -0.122 nan 8.360 nan 0.000 0.448 129 c N 0.049 118.754 118.600 0.176 0.000 2.482 129 c HA 0.668 5.238 4.570 0.000 0.000 0.317 129 c C -0.585 173.573 174.090 0.113 0.000 1.197 129 c CA -0.512 55.946 56.329 0.215 0.000 1.432 129 c CB 0.958 43.616 42.510 0.246 0.000 2.062 129 c HN 0.584 nan 8.230 nan 0.000 0.471 130 R N 0.814 121.365 120.500 0.085 0.000 2.888 130 R HA 0.734 5.074 4.340 0.000 0.000 0.266 130 R C -0.962 175.178 176.300 -0.266 0.000 1.020 130 R CA -0.553 55.440 56.100 -0.179 0.000 0.963 130 R CB 1.990 32.015 30.300 -0.458 0.000 1.197 130 R HN 0.620 nan 8.270 nan 0.000 0.481 131 T N 2.002 116.325 114.554 -0.385 0.000 2.758 131 T HA 0.461 4.811 4.350 0.000 0.000 0.285 131 T C -0.856 173.486 174.700 -0.598 0.000 0.981 131 T CA -0.270 61.616 62.100 -0.357 0.000 0.965 131 T CB 0.273 69.025 68.868 -0.194 0.000 0.927 131 T HN 0.160 nan 8.240 nan 0.000 0.448 132 F N 3.582 123.049 119.950 -0.805 0.000 2.440 132 F HA 0.795 5.323 4.527 0.000 0.000 0.328 132 F C -0.048 175.202 175.800 -0.917 0.000 1.070 132 F CA -1.089 56.245 58.000 -1.108 0.000 1.011 132 F CB 1.187 39.212 39.000 -1.625 0.000 1.226 132 F HN 0.574 nan 8.300 nan 0.000 0.491 133 F N -0.762 118.915 119.950 -0.456 0.000 2.741 133 F HA 0.684 5.211 4.527 0.000 0.000 0.311 133 F C -2.273 173.401 175.800 -0.210 0.000 1.149 133 F CA -1.688 56.120 58.000 -0.320 0.000 0.930 133 F CB 0.838 39.666 39.000 -0.287 0.000 1.312 133 F HN 0.193 nan 8.300 nan 0.000 0.450 134 L N 1.952 123.242 121.223 0.112 0.000 2.317 134 L HA 0.832 5.172 4.340 0.000 0.000 0.281 134 L C -0.187 176.739 176.870 0.093 0.000 1.024 134 L CA -0.673 54.199 54.840 0.054 0.000 0.810 134 L CB 2.218 44.331 42.059 0.091 0.000 1.240 134 L HN 0.970 nan 8.230 nan 0.000 0.427 135 T N -2.001 112.554 114.554 0.003 0.000 2.906 135 T HA 0.292 4.642 4.350 0.000 0.000 0.295 135 T C 0.074 174.778 174.700 0.006 0.000 1.075 135 T CA -0.842 61.236 62.100 -0.038 0.000 1.005 135 T CB 2.153 70.836 68.868 -0.308 0.000 1.136 135 T HN 0.448 nan 8.240 nan 0.000 0.498 136 Q N 0.384 120.219 119.800 0.058 0.000 2.280 136 Q HA 0.211 4.551 4.340 0.000 0.000 0.202 136 Q C 1.211 177.273 176.000 0.103 0.000 0.903 136 Q CA 0.545 56.416 55.803 0.113 0.000 0.948 136 Q CB 0.276 29.090 28.738 0.127 0.000 1.058 136 Q HN 1.288 nan 8.270 nan 0.000 0.493 137 G N 1.294 110.127 108.800 0.055 0.000 2.333 137 G HA2 -0.174 3.786 3.960 0.000 0.000 0.296 137 G HA3 -0.174 3.786 3.960 0.000 0.000 0.296 137 G C -0.109 174.860 174.900 0.115 0.000 1.059 137 G CA 0.430 45.584 45.100 0.089 0.000 1.050 137 G HN 0.513 nan 8.290 nan 0.000 0.508 138 A N -0.344 122.596 122.820 0.200 0.000 2.556 138 A HA 0.909 5.229 4.320 0.000 0.000 0.294 138 A C -0.249 177.419 177.584 0.140 0.000 1.091 138 A CA -0.807 51.314 52.037 0.139 0.000 0.704 138 A CB 1.417 20.495 19.000 0.131 0.000 1.300 138 A HN 0.847 nan 8.150 nan 0.000 0.406 139 L N 0.944 122.176 121.223 0.016 0.000 2.334 139 L HA 0.518 4.858 4.340 0.000 0.000 0.270 139 L C -0.292 176.509 176.870 -0.115 0.000 1.018 139 L CA -0.865 53.920 54.840 -0.090 0.000 0.811 139 L CB 1.345 43.296 42.059 -0.181 0.000 1.271 139 L HN 0.641 nan 8.230 nan 0.000 0.443 140 L N 2.113 123.228 121.223 -0.181 0.000 2.485 140 L HA 0.026 4.366 4.340 0.000 0.000 0.275 140 L C 0.869 177.631 176.870 -0.180 0.000 1.207 140 L CA 0.379 55.052 54.840 -0.279 0.000 0.855 140 L CB -0.054 41.854 42.059 -0.252 0.000 1.114 140 L HN 0.748 nan 8.230 nan 0.000 0.485 141 N N 0.550 119.133 118.700 -0.196 0.000 2.850 141 N HA -0.200 4.540 4.740 0.000 0.000 0.249 141 N C -0.585 174.904 175.510 -0.035 0.000 1.060 141 N CA 1.165 54.190 53.050 -0.042 0.000 0.825 141 N CB -0.844 37.618 38.487 -0.042 0.000 1.132 141 N HN 0.806 nan 8.380 nan 0.000 0.564 142 D N -0.217 120.156 120.400 -0.044 0.000 2.269 142 D HA 0.329 4.969 4.640 0.000 0.000 0.244 142 D C 1.345 177.649 176.300 0.006 0.000 0.992 142 D CA -0.407 53.592 54.000 -0.001 0.000 0.894 142 D CB 0.942 41.761 40.800 0.032 0.000 1.248 142 D HN 0.169 nan 8.370 nan 0.000 0.468 143 K N 1.402 121.782 120.400 -0.034 0.000 2.281 143 K HA -0.196 4.124 4.320 0.000 0.000 0.203 143 K C 0.964 177.490 176.600 -0.123 0.000 1.046 143 K CA 1.173 57.404 56.287 -0.093 0.000 0.938 143 K CB -0.190 32.206 32.500 -0.173 0.000 0.737 143 K HN 0.470 nan 8.250 nan 0.000 0.458 144 H N 1.272 120.351 119.070 0.016 0.000 2.524 144 H HA 0.015 4.571 4.556 0.000 0.000 0.282 144 H C 1.534 176.886 175.328 0.039 0.000 1.016 144 H CA 1.356 57.414 56.048 0.017 0.000 1.270 144 H CB 0.231 29.992 29.762 -0.003 0.000 1.394 144 H HN 0.469 nan 8.280 nan 0.000 0.568 145 S N 0.525 116.304 115.700 0.131 0.000 2.786 145 S HA -0.068 4.402 4.470 0.000 0.000 0.223 145 S C 1.561 176.262 174.600 0.170 0.000 0.956 145 S CA -0.129 58.146 58.200 0.126 0.000 0.961 145 S CB -0.244 62.977 63.200 0.035 0.000 0.784 145 S HN 0.265 nan 8.310 nan 0.000 0.519 146 N N 2.186 120.962 118.700 0.127 0.000 2.417 146 N HA -0.133 4.607 4.740 0.000 0.000 0.187 146 N C 1.682 177.258 175.510 0.109 0.000 1.027 146 N CA 1.178 54.293 53.050 0.109 0.000 0.891 146 N CB -1.003 37.519 38.487 0.058 0.000 0.956 146 N HN 0.745 nan 8.380 nan 0.000 0.442 147 G N -0.507 108.365 108.800 0.121 0.000 2.262 147 G HA2 -0.416 3.544 3.960 0.000 0.000 0.269 147 G HA3 -0.416 3.544 3.960 0.000 0.000 0.269 147 G C 1.062 175.998 174.900 0.059 0.000 0.984 147 G CA 1.762 46.923 45.100 0.101 0.000 0.649 147 G HN 0.573 nan 8.290 nan 0.000 0.548 148 T N -1.293 113.291 114.554 0.049 0.000 3.163 148 T HA 0.338 4.688 4.350 0.000 0.000 0.260 148 T C 1.124 175.839 174.700 0.025 0.000 1.156 148 T CA 0.617 62.732 62.100 0.025 0.000 1.072 148 T CB 0.078 68.957 68.868 0.018 0.000 0.937 148 T HN 0.632 nan 8.240 nan 0.000 0.528 149 V N 2.756 122.697 119.914 0.046 0.000 2.740 149 V HA 0.144 4.264 4.120 0.000 0.000 0.303 149 V C 0.638 176.743 176.094 0.018 0.000 1.054 149 V CA -1.377 60.952 62.300 0.049 0.000 1.106 149 V CB 0.087 31.968 31.823 0.096 0.000 0.957 149 V HN 0.564 nan 8.190 nan 0.000 0.486 150 K N 3.240 123.634 120.400 -0.010 0.000 2.561 150 K HA 0.003 4.323 4.320 0.000 0.000 0.280 150 K C 0.517 177.084 176.600 -0.054 0.000 0.975 150 K CA -0.025 56.230 56.287 -0.053 0.000 1.024 150 K CB 0.286 32.727 32.500 -0.097 0.000 0.883 150 K HN 0.596 nan 8.250 nan 0.000 0.496 151 D N 2.141 122.502 120.400 -0.064 0.000 2.133 151 D HA -0.191 4.449 4.640 0.000 0.000 0.192 151 D C 0.146 176.391 176.300 -0.092 0.000 1.001 151 D CA 1.605 55.576 54.000 -0.047 0.000 0.844 151 D CB 0.090 40.862 40.800 -0.046 0.000 0.944 151 D HN 0.501 nan 8.370 nan 0.000 0.447 152 R N 1.382 121.701 120.500 -0.303 0.000 2.593 152 R HA 0.214 4.555 4.340 0.000 0.000 0.282 152 R C -0.034 176.036 176.300 -0.383 0.000 1.300 152 R CA -0.227 55.480 56.100 -0.655 0.000 1.221 152 R CB 0.761 30.107 30.300 -1.591 0.000 1.157 152 R HN 0.015 nan 8.270 nan 0.000 0.555 153 S N 0.766 116.438 115.700 -0.046 0.000 2.593 153 S HA 0.429 4.899 4.470 0.000 0.000 0.297 153 S C -1.722 172.918 174.600 0.067 0.000 1.112 153 S CA -1.543 56.648 58.200 -0.016 0.000 1.043 153 S CB 1.839 65.032 63.200 -0.011 0.000 1.054 153 S HN 0.238 nan 8.310 nan 0.000 0.516 154 P HA 0.008 nan 4.420 nan 0.000 0.244 154 P C 0.133 177.364 177.300 -0.114 0.000 1.211 154 P CA 0.928 63.958 63.100 -0.117 0.000 0.760 154 P CB -0.483 31.088 31.700 -0.214 0.000 0.961 155 H N -2.213 116.925 119.070 0.113 0.000 2.740 155 H HA 0.233 4.789 4.556 0.000 0.000 0.265 155 H C 0.929 176.306 175.328 0.082 0.000 0.978 155 H CA -0.600 55.497 56.048 0.082 0.000 1.198 155 H CB 0.262 30.062 29.762 0.064 0.000 1.467 155 H HN -0.095 nan 8.280 nan 0.000 0.511 156 R N 2.617 123.234 120.500 0.195 0.000 2.449 156 R HA 0.075 4.415 4.340 0.000 0.000 0.296 156 R C -0.424 175.928 176.300 0.087 0.000 1.047 156 R CA 0.365 56.555 56.100 0.151 0.000 1.018 156 R CB 0.202 30.636 30.300 0.223 0.000 0.962 156 R HN 0.277 nan 8.270 nan 0.000 0.428 157 T N 1.608 116.171 114.554 0.015 0.000 2.909 157 T HA 0.419 4.769 4.350 0.000 0.000 0.299 157 T C -0.929 173.643 174.700 -0.214 0.000 1.073 157 T CA -1.039 61.023 62.100 -0.062 0.000 0.999 157 T CB 1.311 70.205 68.868 0.043 0.000 1.098 157 T HN 0.343 nan 8.240 nan 0.000 0.477 158 L N 3.078 124.103 121.223 -0.330 0.000 2.290 158 L HA 0.708 5.049 4.340 0.000 0.000 0.284 158 L C -0.590 175.892 176.870 -0.646 0.000 1.078 158 L CA -0.013 54.579 54.840 -0.413 0.000 0.815 158 L CB 0.114 41.986 42.059 -0.311 0.000 1.162 158 L HN 0.812 nan 8.230 nan 0.000 0.435 159 M N 3.354 122.427 119.600 -0.878 0.000 2.664 159 M HA 0.623 5.103 4.480 0.000 0.000 0.279 159 M C -0.702 174.718 176.300 -1.467 0.000 1.275 159 M CA -0.679 54.026 55.300 -0.992 0.000 0.829 159 M CB 2.530 34.660 32.600 -0.782 0.000 1.727 159 M HN 0.672 nan 8.290 nan 0.000 0.459 160 S N 0.104 115.149 115.700 -1.092 0.000 2.596 160 S HA 0.917 5.387 4.470 0.000 0.000 0.270 160 S C -1.054 173.254 174.600 -0.487 0.000 1.155 160 S CA -0.775 56.772 58.200 -1.089 0.000 0.827 160 S CB 1.895 64.103 63.200 -1.653 0.000 1.130 160 S HN 1.209 nan 8.310 nan 0.000 0.467 161 C N -1.437 117.658 119.300 -0.341 0.000 3.311 161 C HA 0.831 5.291 4.460 0.000 0.000 0.325 161 C C -3.107 171.770 174.990 -0.188 0.000 1.352 161 C CA -1.735 57.189 59.018 -0.156 0.000 1.308 161 C CB 0.907 28.657 27.740 0.017 0.000 1.619 161 C HN 0.794 nan 8.230 nan 0.000 0.469 162 P HA 0.154 nan 4.420 nan 0.000 0.265 162 P C 0.154 177.394 177.300 -0.100 0.000 1.193 162 P CA 0.688 63.726 63.100 -0.102 0.000 0.765 162 P CB 0.393 32.052 31.700 -0.068 0.000 0.823 163 V N 3.032 122.892 119.914 -0.090 0.000 2.752 163 V HA 0.139 4.259 4.120 0.000 0.000 0.306 163 V C 1.933 177.963 176.094 -0.107 0.000 1.099 163 V CA 2.021 64.267 62.300 -0.090 0.000 1.240 163 V CB -0.638 31.169 31.823 -0.028 0.000 0.887 163 V HN 1.089 nan 8.190 nan 0.000 0.499 164 G N 3.462 112.194 108.800 -0.112 0.000 2.258 164 G HA2 -0.204 3.756 3.960 0.000 0.000 0.233 164 G HA3 -0.204 3.756 3.960 0.000 0.000 0.233 164 G C 0.073 174.917 174.900 -0.095 0.000 1.006 164 G CA 0.220 45.251 45.100 -0.115 0.000 0.620 164 G HN 0.675 nan 8.290 nan 0.000 0.511 165 E N 0.715 120.860 120.200 -0.092 0.000 2.283 165 E HA 0.639 4.989 4.350 0.000 0.000 0.271 165 E C 0.565 177.105 176.600 -0.100 0.000 1.031 165 E CA -0.079 56.271 56.400 -0.083 0.000 0.868 165 E CB 1.336 30.994 29.700 -0.071 0.000 1.094 165 E HN 0.657 nan 8.360 nan 0.000 0.401 166 A N 3.583 126.344 122.820 -0.098 0.000 2.401 166 A HA 0.284 4.605 4.320 0.000 0.000 0.259 166 A C -2.146 175.337 177.584 -0.169 0.000 1.103 166 A CA -1.301 50.657 52.037 -0.132 0.000 0.789 166 A CB -0.054 18.879 19.000 -0.110 0.000 1.035 166 A HN 0.349 nan 8.150 nan 0.000 0.491 167 P HA 0.156 nan 4.420 nan 0.000 0.281 167 P C 0.020 177.210 177.300 -0.184 0.000 1.286 167 P CA 0.213 63.132 63.100 -0.302 0.000 0.772 167 P CB 1.274 32.359 31.700 -1.024 0.000 0.862 168 S N 3.191 118.800 115.700 -0.152 0.000 3.881 168 S HA 0.140 4.610 4.470 0.000 0.000 0.189 168 S C 1.037 175.333 174.600 -0.506 0.000 1.135 168 S CA -0.279 57.598 58.200 -0.539 0.000 1.435 168 S CB -0.599 62.318 63.200 -0.472 0.000 1.506 168 S HN 0.350 nan 8.310 nan 0.000 0.814 169 Y N 3.412 123.660 120.300 -0.086 0.000 4.832 169 Y HA -0.306 4.244 4.550 0.000 0.000 0.207 169 Y C 1.497 177.380 175.900 -0.027 0.000 0.973 169 Y CA 1.245 59.313 58.100 -0.052 0.000 1.814 169 Y CB -1.397 37.019 38.460 -0.074 0.000 1.586 169 Y HN 0.804 nan 8.280 nan 0.000 0.541 170 N N -1.744 117.006 118.700 0.082 0.000 2.082 170 N HA 0.060 4.800 4.740 0.000 0.000 0.228 170 N C -0.679 174.861 175.510 0.050 0.000 1.341 170 N CA 0.318 53.401 53.050 0.055 0.000 0.873 170 N CB 0.165 38.668 38.487 0.027 0.000 1.137 170 N HN 0.034 nan 8.380 nan 0.000 0.505 171 S N 0.910 116.674 115.700 0.106 0.000 2.525 171 S HA 0.386 4.856 4.470 0.000 0.000 0.290 171 S C -0.205 174.434 174.600 0.065 0.000 1.152 171 S CA -0.831 57.450 58.200 0.134 0.000 1.072 171 S CB 2.305 65.746 63.200 0.402 0.000 1.027 171 S HN 0.325 nan 8.310 nan 0.000 0.500 172 R N 1.675 122.138 120.500 -0.061 0.000 2.486 172 R HA 0.394 4.734 4.340 0.000 0.000 0.286 172 R C -1.098 175.153 176.300 -0.082 0.000 0.999 172 R CA -0.543 55.520 56.100 -0.061 0.000 0.993 172 R CB 0.559 30.773 30.300 -0.143 0.000 1.084 172 R HN 0.590 nan 8.270 nan 0.000 0.487 173 F N 3.118 122.993 119.950 -0.125 0.000 2.396 173 F HA 0.208 4.736 4.527 0.000 0.000 0.343 173 F C 0.461 176.172 175.800 -0.149 0.000 1.104 173 F CA -0.024 57.893 58.000 -0.139 0.000 1.161 173 F CB 1.207 40.159 39.000 -0.080 0.000 1.146 173 F HN 0.659 nan 8.300 nan 0.000 0.522 174 E N 2.356 121.861 120.200 -1.158 0.000 2.419 174 E HA 0.177 4.527 4.350 0.000 0.000 0.197 174 E C -0.253 175.776 176.600 -0.951 0.000 0.920 174 E CA 0.270 56.200 56.400 -0.783 0.000 1.085 174 E CB 0.584 30.009 29.700 -0.458 0.000 1.084 174 E HN 0.476 nan 8.360 nan 0.000 0.490 175 S N -0.392 114.599 115.700 -1.182 0.000 2.587 175 S HA 0.373 4.843 4.470 0.000 0.000 0.269 175 S C -1.488 172.916 174.600 -0.327 0.000 1.154 175 S CA -0.604 57.248 58.200 -0.580 0.000 0.824 175 S CB 1.644 64.674 63.200 -0.285 0.000 1.118 175 S HN -0.082 nan 8.310 nan 0.000 0.462 176 V N 2.487 122.400 119.914 -0.002 0.000 2.406 176 V HA 0.816 4.937 4.120 0.000 0.000 0.272 176 V C 0.329 176.362 176.094 -0.102 0.000 1.043 176 V CA 0.478 62.803 62.300 0.042 0.000 0.915 176 V CB 0.178 32.059 31.823 0.097 0.000 0.988 176 V HN 1.063 nan 8.190 nan 0.000 0.466 177 A N 5.384 128.131 122.820 -0.121 0.000 2.590 177 A HA 0.571 4.891 4.320 0.000 0.000 0.296 177 A C -0.550 176.970 177.584 -0.105 0.000 1.050 177 A CA -0.728 51.163 52.037 -0.243 0.000 0.697 177 A CB 1.038 19.894 19.000 -0.241 0.000 1.277 177 A HN 0.952 nan 8.150 nan 0.000 0.411 178 W N 1.181 122.485 121.300 0.006 0.000 2.926 178 W HA 0.587 5.247 4.660 0.000 0.000 0.419 178 W C -0.016 176.527 176.519 0.040 0.000 0.993 178 W CA 0.147 57.504 57.345 0.021 0.000 2.025 178 W CB 0.174 29.644 29.460 0.017 0.000 1.152 178 W HN 0.935 nan 8.180 nan 0.000 0.659 179 S N 0.725 116.481 115.700 0.092 0.000 2.583 179 S HA 0.618 5.088 4.470 0.000 0.000 0.294 179 S C -1.068 173.525 174.600 -0.013 0.000 1.121 179 S CA 0.110 58.387 58.200 0.130 0.000 0.910 179 S CB 0.782 64.102 63.200 0.199 0.000 1.102 179 S HN 0.437 nan 8.310 nan 0.000 0.451 180 A N 2.397 125.251 122.820 0.056 0.000 2.557 180 A HA 1.003 5.324 4.320 0.000 0.000 0.292 180 A C -0.636 176.943 177.584 -0.008 0.000 1.139 180 A CA -0.102 51.945 52.037 0.016 0.000 0.665 180 A CB 1.059 20.085 19.000 0.044 0.000 1.285 180 A HN 2.082 nan 8.150 nan 0.000 0.433 181 S N -1.555 114.108 115.700 -0.061 0.000 2.615 181 S HA 0.974 5.444 4.470 0.000 0.000 0.268 181 S C -0.721 173.806 174.600 -0.122 0.000 1.146 181 S CA 0.017 58.061 58.200 -0.260 0.000 0.818 181 S CB 0.859 63.937 63.200 -0.205 0.000 1.111 181 S HN 2.717 nan 8.310 nan 0.000 0.465 182 A N -0.332 122.385 122.820 -0.170 0.000 2.590 182 A HA 0.828 5.149 4.320 0.000 0.000 0.294 182 A C -0.749 176.851 177.584 0.026 0.000 1.046 182 A CA -0.323 51.629 52.037 -0.141 0.000 0.684 182 A CB 0.411 19.062 19.000 -0.583 0.000 1.279 182 A HN 2.607 nan 8.150 nan 0.000 0.415 183 c N -0.348 118.393 118.600 0.236 0.000 3.283 183 c HA 0.777 5.347 4.570 0.000 0.000 0.359 183 c C -0.807 173.423 174.090 0.234 0.000 1.160 183 c CA -0.770 55.742 56.329 0.303 0.000 1.232 183 c CB 0.362 42.985 42.510 0.188 0.000 1.571 183 c HN 1.360 nan 8.230 nan 0.000 0.522 184 H N 1.172 120.157 119.070 -0.142 0.000 2.489 184 H HA 0.518 5.074 4.556 0.000 0.000 0.322 184 H C 0.701 175.922 175.328 -0.179 0.000 1.091 184 H CA 0.401 56.158 56.048 -0.484 0.000 1.291 184 H CB 1.333 30.450 29.762 -1.075 0.000 1.436 184 H HN 0.822 nan 8.280 nan 0.000 0.480 185 D N 2.618 122.846 120.400 -0.287 0.000 2.325 185 D HA 0.133 4.773 4.640 0.000 0.000 0.225 185 D C 1.463 177.728 176.300 -0.059 0.000 1.096 185 D CA 0.512 54.463 54.000 -0.082 0.000 0.844 185 D CB 0.130 40.912 40.800 -0.030 0.000 0.925 185 D HN 0.854 nan 8.370 nan 0.000 0.513 186 G N -0.758 108.065 108.800 0.038 0.000 2.254 186 G HA2 -0.334 3.626 3.960 0.000 0.000 0.225 186 G HA3 -0.334 3.626 3.960 0.000 0.000 0.225 186 G C 1.196 175.959 174.900 -0.229 0.000 1.003 186 G CA 0.485 45.583 45.100 -0.002 0.000 0.622 186 G HN 0.397 nan 8.290 nan 0.000 0.507 187 T N -0.083 114.338 114.554 -0.222 0.000 2.990 187 T HA 0.507 4.857 4.350 0.000 0.000 0.237 187 T C 1.035 175.572 174.700 -0.271 0.000 1.009 187 T CA 1.577 63.575 62.100 -0.169 0.000 1.195 187 T CB 0.159 68.983 68.868 -0.073 0.000 0.885 187 T HN 0.420 nan 8.240 nan 0.000 0.424 188 S N -1.167 114.099 115.700 -0.724 0.000 2.697 188 S HA 0.532 5.002 4.470 0.000 0.000 0.289 188 S C -1.815 172.148 174.600 -1.062 0.000 1.149 188 S CA -0.949 56.762 58.200 -0.816 0.000 0.850 188 S CB 1.135 63.818 63.200 -0.861 0.000 1.151 188 S HN 0.389 nan 8.310 nan 0.000 0.491 189 W N 1.661 122.712 121.300 -0.415 0.000 2.261 189 W HA 0.564 5.224 4.660 0.000 0.000 0.323 189 W C -0.348 176.078 176.519 -0.156 0.000 1.243 189 W CA -0.251 57.010 57.345 -0.140 0.000 1.210 189 W CB 0.588 30.109 29.460 0.101 0.000 1.149 189 W HN 0.336 nan 8.180 nan 0.000 0.562 190 L N 4.184 125.569 121.223 0.270 0.000 2.349 190 L HA 0.690 5.030 4.340 0.000 0.000 0.278 190 L C -0.140 176.826 176.870 0.159 0.000 0.996 190 L CA -0.261 54.708 54.840 0.215 0.000 0.825 190 L CB 1.225 43.400 42.059 0.193 0.000 1.243 190 L HN 0.389 nan 8.230 nan 0.000 0.412 191 T N 2.754 117.360 114.554 0.086 0.000 2.887 191 T HA 0.774 5.124 4.350 0.000 0.000 0.288 191 T C -0.329 174.351 174.700 -0.033 0.000 1.021 191 T CA -0.580 61.520 62.100 -0.000 0.000 1.000 191 T CB 1.426 70.278 68.868 -0.027 0.000 1.034 191 T HN 0.523 nan 8.240 nan 0.000 0.467 192 I N 1.653 122.182 120.570 -0.068 0.000 2.468 192 I HA 0.533 4.703 4.170 0.000 0.000 0.284 192 I C 0.324 176.370 176.117 -0.118 0.000 1.038 192 I CA -0.918 60.324 61.300 -0.096 0.000 1.083 192 I CB 1.840 39.777 38.000 -0.105 0.000 1.223 192 I HN 0.975 nan 8.210 nan 0.000 0.443 193 G N 7.324 116.037 108.800 -0.145 0.000 2.422 193 G HA2 0.727 4.687 3.960 0.000 0.000 0.317 193 G HA3 0.727 4.687 3.960 0.000 0.000 0.317 193 G C -0.712 174.028 174.900 -0.266 0.000 1.210 193 G CA -0.393 44.594 45.100 -0.189 0.000 0.930 193 G HN 0.479 nan 8.290 nan 0.000 0.468 194 I N 2.086 122.422 120.570 -0.390 0.000 2.336 194 I HA 0.499 4.669 4.170 0.000 0.000 0.292 194 I C 0.398 175.887 176.117 -1.047 0.000 0.991 194 I CA -0.207 60.731 61.300 -0.604 0.000 1.227 194 I CB 1.788 39.411 38.000 -0.629 0.000 1.366 194 I HN 0.501 nan 8.210 nan 0.000 0.466 195 S N 3.697 118.913 115.700 -0.807 0.000 2.819 195 S HA 0.956 5.427 4.470 0.000 0.000 0.299 195 S C -0.410 174.055 174.600 -0.225 0.000 1.192 195 S CA 0.165 57.891 58.200 -0.791 0.000 0.847 195 S CB 1.677 64.661 63.200 -0.360 0.000 1.224 195 S HN 1.178 nan 8.310 nan 0.000 0.537 196 G N 1.177 110.049 108.800 0.120 0.000 2.592 196 G HA2 0.028 3.988 3.960 0.000 0.000 0.684 196 G HA3 0.028 3.988 3.960 0.000 0.000 0.684 196 G C -3.277 171.832 174.900 0.349 0.000 1.291 196 G CA -0.367 44.844 45.100 0.185 0.000 0.891 196 G HN 0.706 nan 8.290 nan 0.000 0.544 197 P HA 0.340 nan 4.420 nan 0.000 0.274 197 P C -0.026 177.373 177.300 0.165 0.000 1.256 197 P CA -0.115 63.072 63.100 0.145 0.000 0.795 197 P CB 0.675 32.416 31.700 0.068 0.000 1.038 198 D N -0.142 120.282 120.400 0.040 0.000 2.264 198 D HA -0.106 4.534 4.640 0.000 0.000 0.208 198 D C 1.095 177.404 176.300 0.016 0.000 0.966 198 D CA 1.204 55.202 54.000 -0.002 0.000 0.864 198 D CB -0.504 40.239 40.800 -0.096 0.000 0.933 198 D HN 0.485 nan 8.370 nan 0.000 0.499 199 N N -0.545 118.165 118.700 0.016 0.000 2.251 199 N HA 0.178 4.918 4.740 0.000 0.000 0.217 199 N C 0.717 176.234 175.510 0.011 0.000 1.124 199 N CA -0.039 53.011 53.050 -0.001 0.000 0.843 199 N CB 0.627 39.109 38.487 -0.008 0.000 1.024 199 N HN 0.024 nan 8.380 nan 0.000 0.501 200 G N -1.417 107.407 108.800 0.039 0.000 4.990 200 G HA2 0.400 4.360 3.960 0.000 0.000 0.221 200 G HA3 0.400 4.360 3.960 0.000 0.000 0.221 200 G C -0.109 174.830 174.900 0.064 0.000 0.986 200 G CA -0.116 45.008 45.100 0.040 0.000 1.002 200 G HN 0.498 nan 8.290 nan 0.000 0.531 201 A N -0.247 122.639 122.820 0.110 0.000 2.536 201 A HA 0.567 4.887 4.320 0.000 0.000 0.234 201 A C 0.256 177.841 177.584 0.002 0.000 1.076 201 A CA 0.598 52.703 52.037 0.113 0.000 0.769 201 A CB 1.166 20.307 19.000 0.235 0.000 1.020 201 A HN 1.474 nan 8.150 nan 0.000 0.508 202 V N 1.142 121.012 119.914 -0.074 0.000 2.623 202 V HA 0.641 4.761 4.120 0.000 0.000 0.304 202 V C 0.160 176.165 176.094 -0.149 0.000 1.054 202 V CA 0.001 62.255 62.300 -0.078 0.000 0.882 202 V CB 1.456 33.254 31.823 -0.041 0.000 1.002 202 V HN 1.647 nan 8.190 nan 0.000 0.424 203 A N 6.019 128.758 122.820 -0.136 0.000 2.328 203 A HA 0.734 5.054 4.320 0.000 0.000 0.284 203 A C -0.544 176.958 177.584 -0.136 0.000 1.160 203 A CA -0.317 51.618 52.037 -0.171 0.000 0.818 203 A CB 1.004 19.891 19.000 -0.188 0.000 1.087 203 A HN 1.115 nan 8.150 nan 0.000 0.504 204 V N 4.682 124.516 119.914 -0.134 0.000 2.357 204 V HA 0.285 4.405 4.120 0.000 0.000 0.284 204 V C -0.222 175.823 176.094 -0.083 0.000 1.018 204 V CA -0.245 62.000 62.300 -0.092 0.000 0.841 204 V CB 1.003 32.781 31.823 -0.074 0.000 0.991 204 V HN 0.728 nan 8.190 nan 0.000 0.437 205 L N 5.404 126.587 121.223 -0.068 0.000 2.275 205 L HA 0.600 4.940 4.340 0.000 0.000 0.288 205 L C -0.018 176.853 176.870 0.002 0.000 1.046 205 L CA -0.493 54.319 54.840 -0.046 0.000 0.805 205 L CB 0.884 42.905 42.059 -0.063 0.000 1.193 205 L HN 0.522 nan 8.230 nan 0.000 0.426 206 K N 3.350 123.768 120.400 0.031 0.000 2.270 206 K HA 0.431 4.751 4.320 0.000 0.000 0.255 206 K C -1.517 175.171 176.600 0.147 0.000 0.936 206 K CA -0.679 55.652 56.287 0.073 0.000 0.809 206 K CB 2.621 35.149 32.500 0.046 0.000 1.131 206 K HN 0.388 nan 8.250 nan 0.000 0.427 207 Y N 3.171 123.480 120.300 0.016 0.000 2.328 207 Y HA 0.109 4.660 4.550 0.000 0.000 0.333 207 Y C 0.315 176.243 175.900 0.046 0.000 0.958 207 Y CA -0.352 57.761 58.100 0.021 0.000 1.167 207 Y CB 0.896 39.350 38.460 -0.010 0.000 1.151 207 Y HN 0.777 nan 8.280 nan 0.000 0.470 208 N N 4.169 122.725 118.700 -0.240 0.000 2.735 208 N HA -0.209 4.531 4.740 0.000 0.000 0.248 208 N C 0.721 176.238 175.510 0.012 0.000 1.083 208 N CA 1.590 54.565 53.050 -0.125 0.000 0.703 208 N CB -1.166 37.221 38.487 -0.166 0.000 1.005 208 N HN 1.359 nan 8.380 nan 0.000 0.550 209 G N -0.698 108.129 108.800 0.044 0.000 2.234 209 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 209 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 209 G C 0.314 175.254 174.900 0.068 0.000 0.987 209 G CA 0.673 45.809 45.100 0.059 0.000 0.625 209 G HN 1.072 nan 8.290 nan 0.000 0.532 210 I N -0.476 120.139 120.570 0.074 0.000 2.377 210 I HA 0.696 4.866 4.170 0.000 0.000 0.293 210 I C 0.619 176.781 176.117 0.075 0.000 0.987 210 I CA -1.535 59.808 61.300 0.072 0.000 1.185 210 I CB 1.125 39.167 38.000 0.069 0.000 1.341 210 I HN 0.040 nan 8.210 nan 0.000 0.455 211 I N 6.105 126.707 120.570 0.053 0.000 2.742 211 I HA -0.053 4.117 4.170 0.000 0.000 0.287 211 I C 1.288 177.426 176.117 0.035 0.000 1.186 211 I CA 0.517 61.839 61.300 0.038 0.000 1.417 211 I CB 0.876 38.890 38.000 0.023 0.000 1.377 211 I HN 0.863 nan 8.210 nan 0.000 0.556 212 T N -0.138 114.433 114.554 0.029 0.000 2.985 212 T HA 0.228 4.578 4.350 0.000 0.000 0.254 212 T C 0.164 174.852 174.700 -0.020 0.000 1.021 212 T CA -0.217 61.888 62.100 0.009 0.000 0.957 212 T CB 0.500 69.373 68.868 0.009 0.000 1.047 212 T HN 0.609 nan 8.240 nan 0.000 0.511 213 D N -0.922 119.463 120.400 -0.025 0.000 2.738 213 D HA 0.485 5.125 4.640 0.000 0.000 0.308 213 D C -1.774 174.499 176.300 -0.045 0.000 1.311 213 D CA -0.151 53.826 54.000 -0.037 0.000 0.799 213 D CB 1.679 42.447 40.800 -0.052 0.000 1.332 213 D HN -0.018 nan 8.370 nan 0.000 0.441 214 T N 0.584 115.110 114.554 -0.047 0.000 2.982 214 T HA 0.627 4.977 4.350 0.000 0.000 0.321 214 T C -1.035 173.637 174.700 -0.047 0.000 1.229 214 T CA -0.395 61.675 62.100 -0.051 0.000 1.044 214 T CB 0.806 69.657 68.868 -0.029 0.000 1.184 214 T HN 0.249 nan 8.240 nan 0.000 0.477 215 I N 2.862 123.394 120.570 -0.063 0.000 2.466 215 I HA 0.463 4.633 4.170 0.000 0.000 0.289 215 I C -0.257 175.880 176.117 0.034 0.000 1.026 215 I CA -0.889 60.400 61.300 -0.018 0.000 1.078 215 I CB 2.172 40.100 38.000 -0.120 0.000 1.249 215 I HN 0.264 nan 8.210 nan 0.000 0.429 216 K N 3.251 123.708 120.400 0.095 0.000 2.110 216 K HA 0.362 4.682 4.320 0.000 0.000 0.263 216 K C 0.037 176.745 176.600 0.180 0.000 0.975 216 K CA -0.442 55.902 56.287 0.096 0.000 0.895 216 K CB 1.722 34.274 32.500 0.086 0.000 1.060 216 K HN 0.558 nan 8.250 nan 0.000 0.448 217 S N 2.048 117.804 115.700 0.095 0.000 2.593 217 S HA -0.081 4.389 4.470 0.000 0.000 0.300 217 S C 0.338 174.992 174.600 0.089 0.000 1.267 217 S CA 0.078 58.278 58.200 0.000 0.000 1.065 217 S CB 0.150 63.307 63.200 -0.072 0.000 0.807 217 S HN 0.690 nan 8.310 nan 0.000 0.499 218 W N 5.170 126.487 121.300 0.028 0.000 3.127 218 W HA 0.526 5.186 4.660 0.000 0.000 0.344 218 W C 1.084 177.600 176.519 -0.004 0.000 1.151 218 W CA -0.708 56.644 57.345 0.012 0.000 1.765 218 W CB 0.231 29.698 29.460 0.011 0.000 1.085 218 W HN 0.467 nan 8.180 nan 0.000 0.596 219 R N 0.943 121.177 120.500 -0.444 0.000 2.487 219 R HA 0.063 4.403 4.340 0.000 0.000 0.272 219 R C 0.094 176.281 176.300 -0.188 0.000 0.928 219 R CA 0.085 56.005 56.100 -0.300 0.000 1.077 219 R CB -0.752 29.294 30.300 -0.423 0.000 1.265 219 R HN 0.139 nan 8.270 nan 0.000 0.537 220 N N 1.956 120.556 118.700 -0.168 0.000 2.740 220 N HA -0.210 4.530 4.740 0.000 0.000 0.248 220 N C -0.595 174.855 175.510 -0.099 0.000 1.062 220 N CA 0.814 53.807 53.050 -0.094 0.000 0.704 220 N CB -1.380 37.077 38.487 -0.051 0.000 0.968 220 N HN 0.225 nan 8.380 nan 0.000 0.547 221 N N 0.682 119.298 118.700 -0.139 0.000 2.716 221 N HA 0.277 5.017 4.740 0.000 0.000 0.245 221 N C -0.244 175.210 175.510 -0.092 0.000 1.495 221 N CA -0.375 52.609 53.050 -0.110 0.000 0.759 221 N CB -0.152 38.262 38.487 -0.122 0.000 1.261 221 N HN 0.303 nan 8.380 nan 0.000 0.515 222 I N 0.394 120.946 120.570 -0.030 0.000 6.793 222 I HA -0.312 3.858 4.170 0.000 0.000 0.126 222 I C -0.208 175.973 176.117 0.107 0.000 1.828 222 I CA -0.034 61.297 61.300 0.052 0.000 2.046 222 I CB -0.923 37.058 38.000 -0.031 0.000 3.541 222 I HN 0.310 nan 8.210 nan 0.000 0.172 223 L N 5.350 126.626 121.223 0.088 0.000 2.540 223 L HA 0.255 4.595 4.340 0.000 0.000 0.276 223 L C 0.898 177.863 176.870 0.159 0.000 1.212 223 L CA 0.945 55.788 54.840 0.004 0.000 0.893 223 L CB 0.235 42.268 42.059 -0.043 0.000 1.138 223 L HN 0.507 nan 8.230 nan 0.000 0.491 224 R N 2.367 122.946 120.500 0.132 0.000 2.781 224 R HA 0.778 5.118 4.340 0.000 0.000 0.269 224 R C -0.903 175.481 176.300 0.140 0.000 1.025 224 R CA -0.799 55.410 56.100 0.182 0.000 0.914 224 R CB 1.476 31.918 30.300 0.236 0.000 1.236 224 R HN 0.549 nan 8.270 nan 0.000 0.465 225 T N -1.524 113.107 114.554 0.129 0.000 2.590 225 T HA 0.156 4.506 4.350 0.000 0.000 0.282 225 T C 0.538 175.302 174.700 0.107 0.000 0.989 225 T CA -0.394 61.769 62.100 0.106 0.000 1.091 225 T CB 1.501 70.394 68.868 0.041 0.000 1.460 225 T HN 0.666 nan 8.240 nan 0.000 0.499 226 Q N 0.211 120.051 119.800 0.066 0.000 2.062 226 Q HA -0.130 4.210 4.340 0.000 0.000 0.209 226 Q C -0.113 175.923 176.000 0.059 0.000 0.996 226 Q CA 1.914 57.746 55.803 0.049 0.000 0.859 226 Q CB -0.054 28.676 28.738 -0.013 0.000 0.920 226 Q HN 0.620 nan 8.270 nan 0.000 0.415 227 E N -0.648 119.553 120.200 0.001 0.000 2.957 227 E HA -0.147 4.203 4.350 0.000 0.000 0.287 227 E C -0.699 175.850 176.600 -0.085 0.000 0.976 227 E CA 1.170 57.633 56.400 0.106 0.000 0.907 227 E CB -2.129 27.785 29.700 0.357 0.000 1.456 227 E HN 0.473 nan 8.360 nan 0.000 0.421 228 S N -2.010 113.258 115.700 -0.719 0.000 2.615 228 S HA 0.385 4.855 4.470 0.000 0.000 0.268 228 S C -0.428 173.615 174.600 -0.928 0.000 1.146 228 S CA -0.705 56.979 58.200 -0.860 0.000 0.818 228 S CB 2.103 65.435 63.200 0.221 0.000 1.111 228 S HN 0.164 nan 8.310 nan 0.000 0.465 229 E N 0.464 120.442 120.200 -0.370 0.000 2.608 229 E HA 0.139 4.489 4.350 0.000 0.000 0.259 229 E C 0.535 177.146 176.600 0.018 0.000 0.951 229 E CA -0.138 56.249 56.400 -0.022 0.000 0.945 229 E CB -0.088 29.802 29.700 0.316 0.000 0.916 229 E HN 0.718 nan 8.360 nan 0.000 0.477 230 c N 2.893 121.514 118.600 0.035 0.000 2.705 230 c HA 0.802 5.373 4.570 0.000 0.000 0.311 230 c C 0.492 174.697 174.090 0.191 0.000 1.576 230 c CA -0.487 55.911 56.329 0.115 0.000 2.161 230 c CB -0.094 42.481 42.510 0.108 0.000 2.032 230 c HN 0.776 nan 8.230 nan 0.000 0.616 231 A N -0.963 122.002 122.820 0.243 0.000 2.393 231 A HA 0.706 5.026 4.320 0.000 0.000 0.306 231 A C -0.816 176.964 177.584 0.326 0.000 1.050 231 A CA -0.305 51.888 52.037 0.260 0.000 0.724 231 A CB 0.619 19.753 19.000 0.224 0.000 1.248 231 A HN 1.038 nan 8.150 nan 0.000 0.424 232 c N 0.993 119.746 118.600 0.256 0.000 2.561 232 c HA 0.886 5.456 4.570 0.000 0.000 0.319 232 c C -0.243 173.988 174.090 0.236 0.000 1.198 232 c CA -0.568 55.909 56.329 0.246 0.000 1.665 232 c CB 1.170 43.759 42.510 0.132 0.000 2.258 232 c HN 0.702 nan 8.230 nan 0.000 0.493 233 V N 2.560 122.640 119.914 0.277 0.000 2.752 233 V HA 0.433 4.553 4.120 0.000 0.000 0.302 233 V C -0.075 176.126 176.094 0.178 0.000 1.133 233 V CA -0.354 62.070 62.300 0.207 0.000 0.919 233 V CB 1.781 33.722 31.823 0.198 0.000 1.026 233 V HN 0.999 nan 8.190 nan 0.000 0.429 234 N N 3.470 122.230 118.700 0.101 0.000 2.721 234 N HA -0.181 4.559 4.740 0.000 0.000 0.249 234 N C 0.935 176.477 175.510 0.053 0.000 1.072 234 N CA 1.906 54.998 53.050 0.070 0.000 0.710 234 N CB -0.949 37.585 38.487 0.078 0.000 0.993 234 N HN 2.061 nan 8.380 nan 0.000 0.547 235 G N -2.691 106.132 108.800 0.038 0.000 2.159 235 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 235 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 235 G C -0.062 174.814 174.900 -0.040 0.000 0.977 235 G CA 0.420 45.518 45.100 -0.003 0.000 0.652 235 G HN 0.787 nan 8.290 nan 0.000 0.531 236 S N -0.749 114.935 115.700 -0.026 0.000 2.500 236 S HA 0.684 5.154 4.470 0.000 0.000 0.301 236 S C -0.053 174.372 174.600 -0.292 0.000 1.092 236 S CA -0.356 57.720 58.200 -0.206 0.000 1.030 236 S CB 2.208 65.292 63.200 -0.194 0.000 1.031 236 S HN 0.589 nan 8.310 nan 0.000 0.483 237 c N 3.087 121.411 118.600 -0.460 0.000 2.456 237 c HA 0.776 5.346 4.570 0.000 0.000 0.325 237 c C -0.796 173.003 174.090 -0.485 0.000 1.217 237 c CA -0.855 55.318 56.329 -0.260 0.000 1.687 237 c CB -0.132 42.342 42.510 -0.059 0.000 2.270 237 c HN 0.808 nan 8.230 nan 0.000 0.499 238 F N 0.753 120.798 119.950 0.158 0.000 2.561 238 F HA 0.786 5.313 4.527 0.000 0.000 0.321 238 F C 0.513 176.436 175.800 0.204 0.000 1.065 238 F CA -0.509 57.621 58.000 0.216 0.000 0.934 238 F CB 1.833 41.078 39.000 0.408 0.000 1.215 238 F HN 0.516 nan 8.300 nan 0.000 0.471 239 T N 0.493 115.266 114.554 0.366 0.000 2.762 239 T HA 0.749 5.099 4.350 0.000 0.000 0.301 239 T C -1.992 172.881 174.700 0.288 0.000 1.299 239 T CA -0.509 61.759 62.100 0.280 0.000 1.005 239 T CB 1.587 70.548 68.868 0.154 0.000 1.377 239 T HN 0.380 nan 8.240 nan 0.000 0.504 240 V N 2.930 122.988 119.914 0.241 0.000 2.656 240 V HA 0.678 4.798 4.120 0.000 0.000 0.307 240 V C -0.448 175.809 176.094 0.270 0.000 1.051 240 V CA -0.654 61.780 62.300 0.224 0.000 0.893 240 V CB 1.789 33.701 31.823 0.148 0.000 0.999 240 V HN 0.853 nan 8.190 nan 0.000 0.426 241 M N 2.450 122.283 119.600 0.389 0.000 2.572 241 M HA 0.585 5.065 4.480 0.000 0.000 0.299 241 M C -0.808 175.765 176.300 0.455 0.000 1.205 241 M CA -0.378 55.164 55.300 0.404 0.000 0.876 241 M CB 2.919 35.838 32.600 0.531 0.000 1.728 241 M HN 0.606 nan 8.290 nan 0.000 0.458 242 T N 0.555 115.296 114.554 0.312 0.000 2.876 242 T HA 0.492 4.842 4.350 0.000 0.000 0.289 242 T C -1.644 173.016 174.700 -0.068 0.000 1.014 242 T CA -0.546 61.690 62.100 0.227 0.000 0.986 242 T CB 1.652 70.674 68.868 0.258 0.000 1.021 242 T HN 0.529 nan 8.240 nan 0.000 0.458 243 D N 0.557 120.768 120.400 -0.315 0.000 2.855 243 D HA 0.636 5.277 4.640 0.000 0.000 0.241 243 D C -0.099 175.959 176.300 -0.404 0.000 1.277 243 D CA 0.335 53.991 54.000 -0.573 0.000 0.918 243 D CB 1.346 41.281 40.800 -1.442 0.000 1.462 243 D HN 0.968 nan 8.370 nan 0.000 0.559 244 G N 2.929 111.581 108.800 -0.246 0.000 2.359 244 G HA2 0.114 4.074 3.960 0.000 0.000 0.303 244 G HA3 0.114 4.074 3.960 0.000 0.000 0.303 244 G C -3.004 171.840 174.900 -0.092 0.000 1.293 244 G CA -0.899 44.091 45.100 -0.183 0.000 0.964 244 G HN 0.357 nan 8.290 nan 0.000 0.531 245 P HA 0.237 nan 4.420 nan 0.000 0.271 245 P C 0.786 178.119 177.300 0.055 0.000 1.233 245 P CA 0.649 63.713 63.100 -0.060 0.000 0.789 245 P CB 1.176 32.790 31.700 -0.144 0.000 0.951 246 S N -1.156 114.573 115.700 0.048 0.000 2.539 246 S HA 0.117 4.587 4.470 0.000 0.000 0.221 246 S C 0.670 175.263 174.600 -0.012 0.000 0.987 246 S CA -0.374 57.926 58.200 0.166 0.000 0.929 246 S CB -0.439 62.848 63.200 0.145 0.000 0.832 246 S HN 0.283 nan 8.310 nan 0.000 0.492 247 N N 2.188 120.787 118.700 -0.168 0.000 2.616 247 N HA 0.368 5.108 4.740 0.000 0.000 0.278 247 N C 1.125 176.062 175.510 -0.955 0.000 1.309 247 N CA 0.117 52.966 53.050 -0.334 0.000 0.806 247 N CB -1.258 37.094 38.487 -0.224 0.000 1.157 247 N HN 0.339 nan 8.380 nan 0.000 0.401 248 G N 0.869 108.922 108.800 -1.245 0.000 3.273 248 G HA2 -0.187 3.773 3.960 0.000 0.000 0.516 248 G HA3 -0.187 3.773 3.960 0.000 0.000 0.516 248 G C 0.058 173.956 174.900 -1.671 0.000 1.281 248 G CA 0.051 43.903 45.100 -2.080 0.000 1.201 248 G HN 0.313 nan 8.290 nan 0.000 0.743 249 Q N -0.635 118.314 119.800 -1.418 0.000 2.757 249 Q HA 0.197 4.537 4.340 0.000 0.000 0.366 249 Q C 0.634 176.520 176.000 -0.190 0.000 1.083 249 Q CA 1.072 56.642 55.803 -0.388 0.000 1.146 249 Q CB 0.035 28.710 28.738 -0.105 0.000 1.060 249 Q HN 0.819 nan 8.270 nan 0.000 0.416 250 A N 2.617 125.440 122.820 0.004 0.000 2.414 250 A HA 0.730 5.051 4.320 0.000 0.000 0.278 250 A C -0.574 176.619 177.584 -0.651 0.000 1.228 250 A CA -0.332 51.581 52.037 -0.207 0.000 0.857 250 A CB 1.848 20.826 19.000 -0.036 0.000 1.389 250 A HN 0.573 nan 8.150 nan 0.000 0.452 251 S N -1.113 114.175 115.700 -0.686 0.000 2.501 251 S HA 0.760 5.230 4.470 0.000 0.000 0.301 251 S C -1.726 172.475 174.600 -0.664 0.000 1.096 251 S CA -0.363 57.471 58.200 -0.610 0.000 1.063 251 S CB 0.361 63.559 63.200 -0.003 0.000 1.042 251 S HN 0.504 nan 8.310 nan 0.000 0.494 252 Y N 1.913 122.329 120.300 0.194 0.000 2.406 252 Y HA 0.595 5.145 4.550 0.000 0.000 0.340 252 Y C -0.009 175.855 175.900 -0.060 0.000 0.975 252 Y CA -0.991 57.176 58.100 0.112 0.000 1.056 252 Y CB 1.564 39.996 38.460 -0.046 0.000 1.210 252 Y HN 0.448 nan 8.280 nan 0.000 0.448 253 K N 3.363 123.793 120.400 0.051 0.000 2.375 253 K HA 0.694 5.014 4.320 0.000 0.000 0.249 253 K C -1.278 175.102 176.600 -0.366 0.000 0.942 253 K CA -0.753 55.318 56.287 -0.360 0.000 0.806 253 K CB 2.670 34.712 32.500 -0.762 0.000 1.227 253 K HN 0.600 nan 8.250 nan 0.000 0.430 254 I N 2.595 122.811 120.570 -0.589 0.000 2.412 254 I HA 0.385 4.555 4.170 0.000 0.000 0.296 254 I C -0.817 174.932 176.117 -0.614 0.000 0.987 254 I CA -0.709 60.281 61.300 -0.517 0.000 1.180 254 I CB 0.738 38.269 38.000 -0.782 0.000 1.340 254 I HN 0.341 nan 8.210 nan 0.000 0.455 255 F N 4.333 124.187 119.950 -0.159 0.000 2.546 255 F HA 0.515 5.042 4.527 0.000 0.000 0.320 255 F C 0.059 175.830 175.800 -0.048 0.000 1.076 255 F CA -0.807 57.130 58.000 -0.105 0.000 0.928 255 F CB 1.753 40.704 39.000 -0.082 0.000 1.189 255 F HN 0.264 nan 8.300 nan 0.000 0.465 256 K N 4.946 125.394 120.400 0.080 0.000 2.323 256 K HA 0.721 5.041 4.320 0.000 0.000 0.259 256 K C -1.273 175.229 176.600 -0.163 0.000 0.947 256 K CA -0.654 55.545 56.287 -0.146 0.000 0.819 256 K CB 1.111 33.590 32.500 -0.034 0.000 1.109 256 K HN 0.803 nan 8.250 nan 0.000 0.429 257 M N 1.633 121.050 119.600 -0.304 0.000 2.386 257 M HA 0.483 4.963 4.480 0.000 0.000 0.293 257 M C -1.552 174.595 176.300 -0.254 0.000 1.120 257 M CA -0.791 54.381 55.300 -0.213 0.000 0.909 257 M CB 2.247 34.763 32.600 -0.141 0.000 1.661 257 M HN 0.432 nan 8.290 nan 0.000 0.452 258 E N 1.816 121.882 120.200 -0.223 0.000 2.224 258 E HA 0.415 4.765 4.350 0.000 0.000 0.265 258 E C -1.092 175.300 176.600 -0.347 0.000 0.878 258 E CA -0.832 55.420 56.400 -0.248 0.000 0.759 258 E CB 1.995 31.585 29.700 -0.183 0.000 1.164 258 E HN 0.698 nan 8.360 nan 0.000 0.414 259 K N 1.658 121.704 120.400 -0.590 0.000 3.077 259 K HA -0.285 4.035 4.320 0.000 0.000 0.264 259 K C 0.588 176.710 176.600 -0.798 0.000 1.008 259 K CA 0.589 56.164 56.287 -1.187 0.000 0.740 259 K CB -1.679 30.379 32.500 -0.736 0.000 1.273 259 K HN 1.108 nan 8.250 nan 0.000 0.477 260 G N 0.317 108.841 108.800 -0.459 0.000 2.148 260 G HA2 -0.376 3.584 3.960 0.000 0.000 0.254 260 G HA3 -0.376 3.584 3.960 0.000 0.000 0.254 260 G C -0.093 174.727 174.900 -0.133 0.000 0.981 260 G CA 0.897 45.905 45.100 -0.153 0.000 0.670 260 G HN 0.460 nan 8.290 nan 0.000 0.528 261 K N 0.338 120.637 120.400 -0.168 0.000 2.292 261 K HA 0.620 4.940 4.320 0.000 0.000 0.257 261 K C 0.284 176.828 176.600 -0.095 0.000 0.940 261 K CA -0.850 55.369 56.287 -0.114 0.000 0.811 261 K CB 1.820 34.254 32.500 -0.111 0.000 1.120 261 K HN 0.025 nan 8.250 nan 0.000 0.428 262 V N 5.471 125.352 119.914 -0.054 0.000 2.479 262 V HA -0.012 4.108 4.120 0.000 0.000 0.281 262 V C 1.109 177.190 176.094 -0.022 0.000 1.031 262 V CA -0.005 62.291 62.300 -0.007 0.000 1.038 262 V CB 0.841 32.705 31.823 0.069 0.000 0.981 262 V HN 0.758 nan 8.190 nan 0.000 0.478 263 V N 1.725 121.617 119.914 -0.037 0.000 3.661 263 V HA 0.479 4.599 4.120 0.000 0.000 0.271 263 V C 0.418 176.494 176.094 -0.031 0.000 1.315 263 V CA 0.393 62.669 62.300 -0.041 0.000 1.072 263 V CB -0.239 31.550 31.823 -0.057 0.000 0.830 263 V HN 0.794 nan 8.190 nan 0.000 0.443 264 K N 0.769 121.153 120.400 -0.026 0.000 2.600 264 K HA 0.531 4.851 4.320 0.000 0.000 0.262 264 K C -1.230 175.303 176.600 -0.113 0.000 0.935 264 K CA 0.409 56.664 56.287 -0.053 0.000 0.866 264 K CB 2.084 34.564 32.500 -0.034 0.000 1.354 264 K HN 0.473 nan 8.250 nan 0.000 0.419 265 S N 0.912 116.482 115.700 -0.215 0.000 2.569 265 S HA 0.816 5.286 4.470 0.000 0.000 0.280 265 S C -1.256 173.102 174.600 -0.403 0.000 1.111 265 S CA -0.691 57.230 58.200 -0.465 0.000 0.887 265 S CB 2.142 64.962 63.200 -0.632 0.000 1.095 265 S HN 0.233 nan 8.310 nan 0.000 0.476 266 V N 1.558 121.176 119.914 -0.494 0.000 2.668 266 V HA 0.464 4.584 4.120 0.000 0.000 0.304 266 V C -0.571 175.264 176.094 -0.431 0.000 1.071 266 V CA -0.615 61.477 62.300 -0.347 0.000 0.894 266 V CB 1.720 33.428 31.823 -0.192 0.000 1.008 266 V HN 1.050 nan 8.190 nan 0.000 0.425 267 E N 4.378 124.370 120.200 -0.346 0.000 2.259 267 E HA 0.483 4.833 4.350 0.000 0.000 0.281 267 E C -0.793 175.654 176.600 -0.254 0.000 1.027 267 E CA -0.549 55.662 56.400 -0.315 0.000 0.838 267 E CB 0.966 30.516 29.700 -0.250 0.000 1.066 267 E HN 0.594 nan 8.360 nan 0.000 0.401 268 L N 3.744 124.779 121.223 -0.315 0.000 2.416 268 L HA 0.089 4.429 4.340 0.000 0.000 0.272 268 L C 0.370 177.194 176.870 -0.077 0.000 1.161 268 L CA -0.100 54.493 54.840 -0.412 0.000 0.845 268 L CB 0.377 42.127 42.059 -0.515 0.000 1.119 268 L HN 0.617 nan 8.230 nan 0.000 0.464 269 D N 3.076 123.501 120.400 0.041 0.000 2.522 269 D HA 0.316 4.956 4.640 0.000 0.000 0.218 269 D C -0.023 176.305 176.300 0.046 0.000 1.149 269 D CA -0.116 53.933 54.000 0.081 0.000 0.981 269 D CB 0.687 41.553 40.800 0.110 0.000 1.041 269 D HN 0.527 nan 8.370 nan 0.000 0.518 270 A N 4.471 127.346 122.820 0.092 0.000 3.219 270 A HA 0.355 4.675 4.320 0.000 0.000 0.314 270 A C -2.372 175.381 177.584 0.281 0.000 1.081 270 A CA -1.157 50.896 52.037 0.026 0.000 0.995 270 A CB 0.146 19.219 19.000 0.121 0.000 1.067 270 A HN 0.332 nan 8.150 nan 0.000 0.533 271 P HA 0.029 nan 4.420 nan 0.000 0.268 271 P C 0.223 177.809 177.300 0.477 0.000 1.204 271 P CA 0.614 63.916 63.100 0.336 0.000 0.768 271 P CB 0.816 32.647 31.700 0.218 0.000 0.842 272 N N 0.402 119.443 118.700 0.568 0.000 2.936 272 N HA -0.203 4.538 4.740 0.000 0.000 0.236 272 N C -0.899 174.932 175.510 0.536 0.000 0.930 272 N CA 1.212 54.570 53.050 0.513 0.000 0.966 272 N CB -1.891 36.734 38.487 0.231 0.000 1.090 272 N HN 0.363 nan 8.380 nan 0.000 0.592 273 Y N 0.634 121.211 120.300 0.461 0.000 2.354 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.322 273 Y C 0.851 177.032 175.900 0.468 0.000 1.253 273 Y CA -0.340 57.991 58.100 0.386 0.000 1.272 273 Y CB 0.968 39.571 38.460 0.237 0.000 1.255 273 Y HN 0.087 nan 8.280 nan 0.000 0.500 274 H N 2.376 121.521 119.070 0.125 0.000 3.018 274 H HA 0.282 4.838 4.556 0.000 0.000 0.334 274 H C -1.931 173.158 175.328 -0.399 0.000 0.983 274 H CA -0.606 55.490 56.048 0.079 0.000 1.363 274 H CB 0.785 30.769 29.762 0.371 0.000 1.668 274 H HN 0.655 nan 8.280 nan 0.000 0.513 275 Y N 2.860 122.658 120.300 -0.837 0.000 2.352 275 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 275 Y C 0.141 175.903 175.900 -0.230 0.000 0.992 275 Y CA -0.440 57.355 58.100 -0.507 0.000 1.100 275 Y CB 1.806 39.920 38.460 -0.577 0.000 1.192 275 Y HN 0.558 nan 8.280 nan 0.000 0.458 276 E N 1.219 121.434 120.200 0.026 0.000 2.372 276 E HA 0.242 4.592 4.350 0.000 0.000 0.279 276 E C -1.253 175.395 176.600 0.080 0.000 0.946 276 E CA -0.995 55.451 56.400 0.076 0.000 0.769 276 E CB 1.766 31.509 29.700 0.071 0.000 1.230 276 E HN 0.680 nan 8.360 nan 0.000 0.442 277 E N -0.013 120.250 120.200 0.105 0.000 2.210 277 E HA -0.240 4.110 4.350 0.000 0.000 0.201 277 E C -0.777 175.875 176.600 0.087 0.000 1.339 277 E CA 0.110 56.564 56.400 0.091 0.000 0.699 277 E CB -1.928 27.792 29.700 0.033 0.000 1.126 277 E HN 0.316 nan 8.360 nan 0.000 0.355 278 c N 1.238 119.911 118.600 0.122 0.000 2.644 278 c HA 0.205 4.775 4.570 0.000 0.000 0.417 278 c C 1.251 175.424 174.090 0.140 0.000 1.304 278 c CA -0.263 56.151 56.329 0.142 0.000 2.035 278 c CB 0.750 43.366 42.510 0.177 0.000 2.673 278 c HN 0.429 nan 8.230 nan 0.000 0.602 279 S N 1.848 117.641 115.700 0.155 0.000 2.474 279 S HA 0.348 4.818 4.470 0.000 0.000 0.320 279 S C -0.261 174.459 174.600 0.200 0.000 1.067 279 S CA -0.419 57.889 58.200 0.180 0.000 1.127 279 S CB 0.126 63.440 63.200 0.190 0.000 0.971 279 S HN 0.829 nan 8.310 nan 0.000 0.472 280 c N 3.608 122.324 118.600 0.193 0.000 2.365 280 c HA 0.858 5.428 4.570 0.000 0.000 0.349 280 c C -0.366 173.862 174.090 0.230 0.000 1.191 280 c CA -0.950 55.462 56.329 0.138 0.000 2.114 280 c CB -0.277 42.313 42.510 0.133 0.000 2.367 280 c HN 0.902 nan 8.230 nan 0.000 0.530 281 Y N 0.173 120.535 120.300 0.103 0.000 2.581 281 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 281 Y C -3.191 172.737 175.900 0.046 0.000 1.108 281 Y CA -2.753 55.430 58.100 0.139 0.000 1.033 281 Y CB 0.829 39.444 38.460 0.258 0.000 1.318 281 Y HN 0.450 nan 8.280 nan 0.000 0.459 282 P HA 0.310 nan 4.420 nan 0.000 0.284 282 P C -1.352 176.022 177.300 0.123 0.000 1.258 282 P CA -0.343 62.784 63.100 0.045 0.000 0.824 282 P CB 1.877 33.631 31.700 0.090 0.000 1.038 283 N N 1.114 119.810 118.700 -0.007 0.000 2.648 283 N HA 0.313 5.054 4.740 0.000 0.000 0.272 283 N C -0.467 175.010 175.510 -0.055 0.000 1.118 283 N CA 0.116 53.174 53.050 0.013 0.000 0.973 283 N CB 0.954 39.471 38.487 0.049 0.000 1.565 283 N HN 0.522 nan 8.380 nan 0.000 0.542 284 A N 2.299 125.098 122.820 -0.034 0.000 2.704 284 A HA 0.019 4.339 4.320 0.000 0.000 0.299 284 A C 1.421 178.973 177.584 -0.053 0.000 1.507 284 A CA 2.302 54.314 52.037 -0.041 0.000 0.776 284 A CB -2.067 16.903 19.000 -0.050 0.000 1.027 284 A HN 2.115 nan 8.150 nan 0.000 0.475 285 G N -2.356 106.414 108.800 -0.049 0.000 2.179 285 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 285 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 285 G C -0.210 174.615 174.900 -0.126 0.000 0.977 285 G CA 0.879 45.946 45.100 -0.055 0.000 0.641 285 G HN 1.341 nan 8.290 nan 0.000 0.533 286 E N -0.915 119.172 120.200 -0.188 0.000 2.369 286 E HA 0.668 5.018 4.350 0.000 0.000 0.270 286 E C -0.935 175.394 176.600 -0.451 0.000 0.909 286 E CA -1.151 55.057 56.400 -0.319 0.000 0.775 286 E CB 1.788 31.336 29.700 -0.253 0.000 1.270 286 E HN 0.096 nan 8.360 nan 0.000 0.445 287 I N 0.989 121.101 120.570 -0.764 0.000 2.437 287 I HA 0.241 4.411 4.170 0.000 0.000 0.298 287 I C -0.076 175.542 176.117 -0.832 0.000 0.984 287 I CA -0.089 60.689 61.300 -0.869 0.000 1.214 287 I CB 1.741 39.005 38.000 -1.226 0.000 1.365 287 I HN 0.321 nan 8.210 nan 0.000 0.469 288 T N 4.421 118.527 114.554 -0.746 0.000 2.841 288 T HA 0.462 4.812 4.350 0.000 0.000 0.285 288 T C -0.964 173.504 174.700 -0.387 0.000 0.991 288 T CA -0.394 61.353 62.100 -0.589 0.000 0.966 288 T CB 0.764 69.132 68.868 -0.834 0.000 0.962 288 T HN 0.514 nan 8.240 nan 0.000 0.438 289 c N 3.376 121.966 118.600 -0.017 0.000 2.345 289 c HA 0.708 5.278 4.570 0.000 0.000 0.323 289 c C 0.265 174.519 174.090 0.273 0.000 1.276 289 c CA -0.882 55.529 56.329 0.137 0.000 1.543 289 c CB 0.460 43.098 42.510 0.213 0.000 2.211 289 c HN 0.697 nan 8.230 nan 0.000 0.493 290 V N 3.011 123.069 119.914 0.239 0.000 2.435 290 V HA 0.569 4.690 4.120 0.000 0.000 0.290 290 V C 0.258 176.438 176.094 0.143 0.000 1.030 290 V CA -0.044 62.392 62.300 0.227 0.000 0.881 290 V CB 0.935 32.871 31.823 0.188 0.000 0.983 290 V HN 1.165 nan 8.190 nan 0.000 0.445 291 c N 3.484 122.133 118.600 0.080 0.000 3.704 291 c HA 0.733 5.303 4.570 0.000 0.000 0.338 291 c C 0.035 174.094 174.090 -0.051 0.000 3.585 291 c CA -1.043 55.309 56.329 0.037 0.000 1.633 291 c CB 1.609 44.180 42.510 0.102 0.000 4.025 291 c HN 0.874 nan 8.230 nan 0.000 0.531 292 R N 1.184 121.649 120.500 -0.059 0.000 2.476 292 R HA 0.412 4.752 4.340 0.000 0.000 0.305 292 R C -1.898 174.394 176.300 -0.015 0.000 0.965 292 R CA -0.023 56.044 56.100 -0.056 0.000 0.867 292 R CB 0.968 31.231 30.300 -0.062 0.000 1.176 292 R HN 0.820 nan 8.270 nan 0.000 0.447 293 D N 3.206 123.619 120.400 0.021 0.000 2.396 293 D HA 0.073 4.713 4.640 0.000 0.000 0.225 293 D C -0.101 176.324 176.300 0.209 0.000 1.121 293 D CA -0.178 53.936 54.000 0.190 0.000 0.853 293 D CB 1.216 42.137 40.800 0.202 0.000 1.043 293 D HN 0.624 nan 8.370 nan 0.000 0.500 294 N N 3.102 122.014 118.700 0.353 0.000 2.353 294 N HA 0.014 4.754 4.740 0.000 0.000 0.185 294 N C 0.882 176.425 175.510 0.054 0.000 1.098 294 N CA 0.053 53.200 53.050 0.161 0.000 0.872 294 N CB 0.120 38.751 38.487 0.240 0.000 0.970 294 N HN 0.516 nan 8.380 nan 0.000 0.467 295 W N 0.872 121.921 121.300 -0.418 0.000 2.601 295 W HA 0.124 4.785 4.660 0.000 0.000 0.292 295 W C -0.169 176.205 176.519 -0.243 0.000 1.153 295 W CA 1.478 58.485 57.345 -0.565 0.000 1.448 295 W CB -0.351 28.445 29.460 -1.107 0.000 1.113 295 W HN 0.287 nan 8.180 nan 0.000 0.548 296 H N -1.582 117.347 119.070 -0.236 0.000 3.510 296 H HA 0.518 5.074 4.556 0.000 0.000 0.209 296 H C -0.533 174.587 175.328 -0.346 0.000 1.326 296 H CA -1.064 54.758 56.048 -0.376 0.000 1.236 296 H CB -0.399 28.945 29.762 -0.698 0.000 2.594 296 H HN 0.077 nan 8.280 nan 0.000 0.527 297 G N -0.449 108.347 108.800 -0.007 0.000 2.732 297 G HA2 0.438 4.398 3.960 0.000 0.000 0.295 297 G HA3 0.438 4.398 3.960 0.000 0.000 0.295 297 G C 0.001 174.860 174.900 -0.069 0.000 1.456 297 G CA -0.522 44.525 45.100 -0.088 0.000 1.050 297 G HN 0.156 nan 8.290 nan 0.000 0.525 298 S N 0.966 116.559 115.700 -0.178 0.000 2.458 298 S HA 0.002 4.472 4.470 0.000 0.000 0.223 298 S C 1.188 175.746 174.600 -0.071 0.000 1.019 298 S CA 0.107 58.199 58.200 -0.180 0.000 0.937 298 S CB -0.084 62.851 63.200 -0.442 0.000 0.788 298 S HN 0.828 nan 8.310 nan 0.000 0.511 299 N N 1.952 120.642 118.700 -0.017 0.000 2.508 299 N HA 0.199 4.939 4.740 0.000 0.000 0.285 299 N C -0.691 174.901 175.510 0.137 0.000 1.144 299 N CA -0.430 52.695 53.050 0.126 0.000 0.978 299 N CB 0.545 39.136 38.487 0.173 0.000 1.180 299 N HN 0.047 nan 8.380 nan 0.000 0.484 300 R N 0.589 121.117 120.500 0.047 0.000 2.441 300 R HA 0.347 4.687 4.340 0.000 0.000 0.284 300 R C -1.951 174.195 176.300 -0.257 0.000 1.070 300 R CA -1.331 54.731 56.100 -0.063 0.000 1.047 300 R CB 0.719 30.978 30.300 -0.068 0.000 1.016 300 R HN 0.559 nan 8.270 nan 0.000 0.477 301 P HA 0.182 nan 4.420 nan 0.000 0.278 301 P C -0.919 176.173 177.300 -0.346 0.000 1.266 301 P CA -0.326 61.986 63.100 -1.312 0.000 0.807 301 P CB 0.814 31.399 31.700 -1.857 0.000 1.094 302 W N -1.277 119.909 121.300 -0.190 0.000 3.118 302 W HA 0.624 5.285 4.660 0.000 0.000 0.328 302 W C -2.514 174.207 176.519 0.337 0.000 1.239 302 W CA -1.166 56.262 57.345 0.140 0.000 1.176 302 W CB 0.763 30.308 29.460 0.141 0.000 1.433 302 W HN 0.003 nan 8.180 nan 0.000 0.562 303 V N 2.271 122.608 119.914 0.704 0.000 2.841 303 V HA 0.560 4.680 4.120 0.000 0.000 0.310 303 V C -0.258 176.163 176.094 0.545 0.000 1.090 303 V CA -0.703 61.907 62.300 0.517 0.000 0.930 303 V CB 1.784 33.686 31.823 0.132 0.000 1.014 303 V HN 0.659 nan 8.190 nan 0.000 0.425 304 S N 3.439 119.468 115.700 0.548 0.000 2.548 304 S HA 0.975 5.445 4.470 0.000 0.000 0.286 304 S C -1.053 173.693 174.600 0.242 0.000 1.098 304 S CA -0.668 57.647 58.200 0.191 0.000 0.930 304 S CB 2.163 65.454 63.200 0.151 0.000 1.070 304 S HN 1.112 nan 8.310 nan 0.000 0.480 305 F N -0.514 119.445 119.950 0.016 0.000 2.668 305 F HA 0.708 5.235 4.527 0.000 0.000 0.309 305 F C -0.590 175.136 175.800 -0.123 0.000 1.117 305 F CA -1.166 56.832 58.000 -0.004 0.000 0.951 305 F CB 0.481 39.499 39.000 0.030 0.000 1.323 305 F HN 0.631 nan 8.300 nan 0.000 0.451 309 N N 0.792 119.585 118.700 0.156 0.000 2.268 309 N HA 0.122 4.862 4.740 0.000 0.000 0.204 309 N C -0.061 175.517 175.510 0.112 0.000 1.124 309 N CA 0.369 53.493 53.050 0.122 0.000 0.838 309 N CB 0.707 39.236 38.487 0.069 0.000 0.994 309 N HN 0.085 nan 8.380 nan 0.000 0.489 310 L N 0.445 121.764 121.223 0.160 0.000 4.291 310 L HA -0.242 4.098 4.340 0.000 0.000 0.413 310 L C -0.440 176.518 176.870 0.147 0.000 1.162 310 L CA 0.819 55.716 54.840 0.096 0.000 0.961 310 L CB -1.996 40.056 42.059 -0.011 0.000 2.095 310 L HN 0.222 nan 8.230 nan 0.000 0.838 311 E N -0.061 120.216 120.200 0.129 0.000 2.229 311 E HA 0.518 4.868 4.350 0.000 0.000 0.283 311 E C -0.220 176.450 176.600 0.115 0.000 1.030 311 E CA -0.424 55.993 56.400 0.028 0.000 0.836 311 E CB 0.769 30.456 29.700 -0.022 0.000 1.068 311 E HN 0.361 nan 8.360 nan 0.000 0.401 312 Y N -0.178 120.166 120.300 0.074 0.000 2.633 312 Y HA 0.560 5.110 4.550 0.000 0.000 0.339 312 Y C -0.612 175.355 175.900 0.112 0.000 1.045 312 Y CA -1.262 56.919 58.100 0.134 0.000 1.098 312 Y CB 1.264 39.791 38.460 0.113 0.000 1.296 312 Y HN 0.305 nan 8.280 nan 0.000 0.494 313 Q N 1.970 122.011 119.800 0.401 0.000 2.423 313 Q HA 0.757 5.097 4.340 0.000 0.000 0.278 313 Q C -1.287 174.927 176.000 0.357 0.000 1.097 313 Q CA -1.159 54.856 55.803 0.353 0.000 0.809 313 Q CB 3.525 32.524 28.738 0.435 0.000 1.391 313 Q HN 0.827 nan 8.270 nan 0.000 0.428 314 I N -2.839 117.728 120.570 -0.005 0.000 2.894 314 I HA 0.991 5.161 4.170 0.000 0.000 0.302 314 I C -0.358 175.291 176.117 -0.780 0.000 1.188 314 I CA -0.875 60.182 61.300 -0.406 0.000 1.014 314 I CB 2.514 40.385 38.000 -0.216 0.000 1.242 314 I HN 0.705 nan 8.210 nan 0.000 0.430 315 G N 1.943 110.048 108.800 -1.158 0.000 2.342 315 G HA2 0.482 4.442 3.960 0.000 0.000 0.297 315 G HA3 0.482 4.442 3.960 0.000 0.000 0.297 315 G C -2.558 171.749 174.900 -0.987 0.000 1.313 315 G CA -0.643 43.988 45.100 -0.782 0.000 0.830 315 G HN 0.584 nan 8.290 nan 0.000 0.506 316 Y N -0.579 119.413 120.300 -0.513 0.000 2.524 316 Y HA 0.631 5.181 4.550 0.000 0.000 0.344 316 Y C 0.942 176.818 175.900 -0.041 0.000 1.012 316 Y CA -0.771 57.150 58.100 -0.298 0.000 1.068 316 Y CB 1.877 40.141 38.460 -0.326 0.000 1.249 316 Y HN 0.446 nan 8.280 nan 0.000 0.468 317 I N 2.270 122.897 120.570 0.095 0.000 2.598 317 I HA -0.129 4.041 4.170 0.000 0.000 0.284 317 I C 0.326 176.386 176.117 -0.094 0.000 1.140 317 I CA 0.284 61.465 61.300 -0.199 0.000 1.420 317 I CB 0.455 38.315 38.000 -0.233 0.000 1.387 317 I HN 0.812 nan 8.210 nan 0.000 0.553 318 c N 3.516 122.030 118.600 -0.143 0.000 2.514 318 c HA -0.015 4.555 4.570 0.000 0.000 0.271 318 c C 1.717 175.755 174.090 -0.086 0.000 1.399 318 c CA -0.154 56.134 56.329 -0.069 0.000 1.765 318 c CB -0.918 41.564 42.510 -0.048 0.000 1.893 318 c HN 0.862 nan 8.230 nan 0.000 0.531 319 S N 1.026 116.649 115.700 -0.129 0.000 2.554 319 S HA 0.218 4.689 4.470 0.000 0.000 0.290 319 S C 1.362 175.794 174.600 -0.280 0.000 1.309 319 S CA 0.616 58.706 58.200 -0.183 0.000 1.047 319 S CB 0.567 63.648 63.200 -0.198 0.000 0.828 319 S HN 0.622 nan 8.310 nan 0.000 0.509 320 G N 2.740 111.315 108.800 -0.375 0.000 2.920 320 G HA2 0.129 4.089 3.960 0.000 0.000 0.208 320 G HA3 0.129 4.089 3.960 0.000 0.000 0.208 320 G C 0.120 174.417 174.900 -1.006 0.000 1.159 320 G CA -0.035 44.648 45.100 -0.695 0.000 0.784 320 G HN 0.636 nan 8.290 nan 0.000 0.535 321 V N 2.573 122.125 119.914 -0.603 0.000 2.267 321 V HA 0.272 4.392 4.120 0.000 0.000 0.254 321 V C -0.177 175.666 176.094 -0.420 0.000 1.144 321 V CA -0.941 61.064 62.300 -0.492 0.000 0.992 321 V CB -0.854 30.740 31.823 -0.382 0.000 1.199 321 V HN 0.205 nan 8.190 nan 0.000 0.493 322 F N 2.189 122.062 119.950 -0.128 0.000 2.578 322 F HA 0.246 4.773 4.527 0.000 0.000 0.376 322 F C 1.653 177.366 175.800 -0.145 0.000 1.085 322 F CA 0.396 58.324 58.000 -0.121 0.000 1.260 322 F CB 0.703 39.645 39.000 -0.096 0.000 1.095 322 F HN 0.494 nan 8.300 nan 0.000 0.573 323 G N 1.266 110.090 108.800 0.039 0.000 2.662 323 G HA2 -0.081 3.879 3.960 0.000 0.000 0.212 323 G HA3 -0.081 3.879 3.960 0.000 0.000 0.212 323 G C 0.200 175.060 174.900 -0.066 0.000 1.141 323 G CA -0.013 45.037 45.100 -0.084 0.000 0.797 323 G HN 0.528 nan 8.290 nan 0.000 0.531 324 D N 0.192 120.583 120.400 -0.015 0.000 2.377 324 D HA 0.199 4.839 4.640 0.000 0.000 0.245 324 D C -0.499 175.801 176.300 -0.001 0.000 1.196 324 D CA -0.350 53.637 54.000 -0.023 0.000 0.962 324 D CB 0.677 41.463 40.800 -0.024 0.000 1.127 324 D HN 0.090 nan 8.370 nan 0.000 0.471 325 N N 0.900 119.607 118.700 0.012 0.000 2.397 325 N HA 0.250 4.990 4.740 0.000 0.000 0.291 325 N C -2.913 172.651 175.510 0.090 0.000 1.065 325 N CA -1.350 51.735 53.050 0.059 0.000 0.884 325 N CB 2.549 41.093 38.487 0.095 0.000 1.551 325 N HN 0.145 nan 8.380 nan 0.000 0.487 326 P HA 0.187 nan 4.420 nan 0.000 0.280 326 P C -0.847 176.473 177.300 0.033 0.000 1.278 326 P CA 0.105 63.265 63.100 0.101 0.000 0.787 326 P CB 0.996 32.767 31.700 0.119 0.000 1.163 327 R N -3.317 117.186 120.500 0.005 0.000 2.825 327 R HA 0.494 4.834 4.340 0.000 0.000 0.274 327 R C -3.239 173.034 176.300 -0.046 0.000 1.026 327 R CA -1.678 54.388 56.100 -0.056 0.000 0.867 327 R CB 0.354 30.661 30.300 0.012 0.000 1.268 327 R HN 0.166 nan 8.270 nan 0.000 0.491 328 P HA 0.221 nan 4.420 nan 0.000 0.280 328 P C -0.890 176.483 177.300 0.122 0.000 1.272 328 P CA -0.636 62.436 63.100 -0.047 0.000 0.819 328 P CB 0.606 32.206 31.700 -0.166 0.000 1.122 329 N N 0.341 119.112 118.700 0.119 0.000 2.371 329 N HA 0.043 4.783 4.740 0.000 0.000 0.243 329 N C -0.205 175.434 175.510 0.216 0.000 1.287 329 N CA 0.211 53.339 53.050 0.130 0.000 0.911 329 N CB -0.115 38.414 38.487 0.070 0.000 1.142 329 N HN 0.346 nan 8.380 nan 0.000 0.451 330 D N 0.436 120.888 120.400 0.086 0.000 2.349 330 D HA 0.179 4.819 4.640 0.000 0.000 0.266 330 D C 0.826 177.101 176.300 -0.042 0.000 1.293 330 D CA 0.282 54.230 54.000 -0.085 0.000 0.926 330 D CB 0.425 41.131 40.800 -0.157 0.000 1.090 330 D HN 0.531 nan 8.370 nan 0.000 0.502 331 G N 1.337 110.158 108.800 0.035 0.000 3.414 331 G HA2 0.263 4.224 3.960 0.000 0.000 0.189 331 G HA3 0.263 4.224 3.960 0.000 0.000 0.189 331 G C -0.369 174.511 174.900 -0.032 0.000 1.329 331 G CA -0.227 44.904 45.100 0.052 0.000 0.851 331 G HN 0.310 nan 8.290 nan 0.000 0.671 332 T N 0.539 115.130 114.554 0.061 0.000 2.749 332 T HA 0.598 4.948 4.350 0.000 0.000 0.287 332 T C 0.432 175.204 174.700 0.119 0.000 0.970 332 T CA 0.095 62.207 62.100 0.020 0.000 0.980 332 T CB 1.020 69.894 68.868 0.011 0.000 0.924 332 T HN 0.655 nan 8.240 nan 0.000 0.456 340 P HA -0.107 nan 4.420 nan 0.000 0.251 340 P C 0.531 177.360 177.300 -0.786 0.000 1.105 340 P CA 0.354 62.582 63.100 -1.452 0.000 0.775 340 P CB 0.258 31.135 31.700 -1.373 0.000 0.689 341 V N 3.815 123.398 119.914 -0.551 0.000 2.470 341 V HA 0.024 4.145 4.120 0.000 0.000 0.276 341 V C 1.938 177.772 176.094 -0.433 0.000 1.040 341 V CA 0.832 62.865 62.300 -0.444 0.000 1.008 341 V CB 0.616 32.161 31.823 -0.463 0.000 0.990 341 V HN 0.662 nan 8.190 nan 0.000 0.477 342 S N 2.193 117.652 115.700 -0.401 0.000 2.501 342 S HA -0.017 4.453 4.470 0.000 0.000 0.220 342 S C 1.058 175.518 174.600 -0.234 0.000 0.997 342 S CA 0.232 58.237 58.200 -0.325 0.000 0.919 342 S CB -0.141 62.857 63.200 -0.337 0.000 0.778 342 S HN 0.873 nan 8.310 nan 0.000 0.523 343 S N 2.780 118.330 115.700 -0.250 0.000 2.506 343 S HA 0.264 4.734 4.470 0.000 0.000 0.291 343 S C 0.620 175.089 174.600 -0.218 0.000 1.230 343 S CA -0.316 57.760 58.200 -0.206 0.000 1.107 343 S CB -0.200 62.887 63.200 -0.189 0.000 0.942 343 S HN 0.484 nan 8.310 nan 0.000 0.502 344 N N 1.970 120.590 118.700 -0.134 0.000 2.955 344 N HA -0.143 4.597 4.740 0.000 0.000 0.230 344 N C 0.449 175.916 175.510 -0.071 0.000 0.891 344 N CA 1.491 54.488 53.050 -0.089 0.000 1.002 344 N CB -1.418 37.011 38.487 -0.097 0.000 1.063 344 N HN 0.968 nan 8.380 nan 0.000 0.601 345 G N -0.235 108.498 108.800 -0.112 0.000 4.126 345 G HA2 0.609 4.569 3.960 0.000 0.000 0.282 345 G HA3 0.609 4.569 3.960 0.000 0.000 0.282 345 G C 0.542 175.436 174.900 -0.011 0.000 1.221 345 G CA 0.560 45.615 45.100 -0.075 0.000 1.527 345 G HN 0.419 nan 8.290 nan 0.000 0.612 346 A N 0.407 123.255 122.820 0.045 0.000 2.637 346 A HA 0.639 4.959 4.320 0.000 0.000 0.293 346 A C -0.199 177.501 177.584 0.192 0.000 1.216 346 A CA -0.402 51.690 52.037 0.092 0.000 0.956 346 A CB 0.114 19.153 19.000 0.065 0.000 1.174 346 A HN 0.606 nan 8.150 nan 0.000 0.525 347 Y N -1.358 118.962 120.300 0.034 0.000 2.727 347 Y HA 0.600 5.150 4.550 0.000 0.000 0.227 347 Y C 0.272 176.216 175.900 0.073 0.000 2.272 347 Y CA -0.025 58.109 58.100 0.058 0.000 0.946 347 Y CB 0.251 38.743 38.460 0.054 0.000 2.481 347 Y HN 0.724 nan 8.280 nan 0.000 0.364 348 G N 0.382 108.805 108.800 -0.628 0.000 2.341 348 G HA2 0.464 4.424 3.960 0.000 0.000 0.293 348 G HA3 0.464 4.424 3.960 0.000 0.000 0.293 348 G C -2.478 172.167 174.900 -0.424 0.000 1.298 348 G CA -0.067 44.799 45.100 -0.390 0.000 0.868 348 G HN 1.209 nan 8.290 nan 0.000 0.540 349 V N -0.269 119.527 119.914 -0.196 0.000 3.048 349 V HA 0.746 4.866 4.120 0.000 0.000 0.303 349 V C -0.139 175.788 176.094 -0.278 0.000 1.214 349 V CA -0.804 61.410 62.300 -0.143 0.000 0.984 349 V CB 1.878 33.736 31.823 0.058 0.000 1.054 349 V HN 1.097 nan 8.190 nan 0.000 0.430 350 K N 3.321 123.296 120.400 -0.709 0.000 2.448 350 K HA 0.562 4.882 4.320 0.000 0.000 0.278 350 K C 0.035 176.501 176.600 -0.225 0.000 1.009 350 K CA 0.948 56.895 56.287 -0.568 0.000 0.995 350 K CB 0.637 32.646 32.500 -0.819 0.000 0.917 350 K HN 1.070 nan 8.250 nan 0.000 0.481 351 G N 2.446 111.190 108.800 -0.094 0.000 2.782 351 G HA2 0.653 4.613 3.960 0.000 0.000 0.304 351 G HA3 0.653 4.613 3.960 0.000 0.000 0.304 351 G C -1.604 173.338 174.900 0.070 0.000 1.315 351 G CA -0.816 44.287 45.100 0.005 0.000 0.791 351 G HN 0.644 nan 8.290 nan 0.000 0.519 352 F N -2.190 117.686 119.950 -0.123 0.000 2.779 352 F HA 0.891 5.418 4.527 0.000 0.000 0.316 352 F C -0.726 174.968 175.800 -0.176 0.000 1.164 352 F CA -1.524 56.377 58.000 -0.166 0.000 0.924 352 F CB 1.567 40.402 39.000 -0.275 0.000 1.348 352 F HN 0.606 nan 8.300 nan 0.000 0.467 353 S N 0.328 115.893 115.700 -0.225 0.000 2.548 353 S HA 0.628 5.098 4.470 0.000 0.000 0.278 353 S C -1.852 172.728 174.600 -0.033 0.000 1.150 353 S CA -0.622 57.482 58.200 -0.161 0.000 0.907 353 S CB 1.153 64.368 63.200 0.025 0.000 1.108 353 S HN 0.559 nan 8.310 nan 0.000 0.459 354 F N 2.461 122.660 119.950 0.415 0.000 2.415 354 F HA 0.477 5.004 4.527 0.000 0.000 0.348 354 F C 0.554 176.555 175.800 0.334 0.000 1.119 354 F CA -0.651 57.510 58.000 0.268 0.000 1.069 354 F CB 1.124 40.263 39.000 0.232 0.000 1.124 354 F HN 0.310 nan 8.300 nan 0.000 0.472 355 K N 4.247 124.801 120.400 0.256 0.000 2.248 355 K HA 0.301 4.621 4.320 0.000 0.000 0.281 355 K C -1.830 174.705 176.600 -0.108 0.000 1.054 355 K CA -0.374 55.872 56.287 -0.069 0.000 0.903 355 K CB 0.482 32.410 32.500 -0.952 0.000 1.077 355 K HN 0.648 nan 8.250 nan 0.000 0.474 356 Y N 3.744 124.145 120.300 0.168 0.000 2.447 356 Y HA 0.249 4.799 4.550 0.000 0.000 0.325 356 Y C 0.940 176.911 175.900 0.119 0.000 0.976 356 Y CA 0.493 58.692 58.100 0.165 0.000 1.280 356 Y CB 1.626 40.252 38.460 0.277 0.000 1.104 356 Y HN 1.079 nan 8.280 nan 0.000 0.486 357 G N 2.761 111.610 108.800 0.081 0.000 2.591 357 G HA2 -0.404 3.557 3.960 0.000 0.000 0.298 357 G HA3 -0.404 3.557 3.960 0.000 0.000 0.298 357 G C 0.925 175.829 174.900 0.007 0.000 1.195 357 G CA 0.647 45.774 45.100 0.046 0.000 0.989 357 G HN 0.571 nan 8.290 nan 0.000 0.551 358 N N 2.565 121.316 118.700 0.085 0.000 2.336 358 N HA 0.219 4.959 4.740 0.000 0.000 0.189 358 N C 1.023 176.606 175.510 0.123 0.000 1.113 358 N CA 1.048 54.166 53.050 0.113 0.000 0.858 358 N CB 0.291 38.832 38.487 0.090 0.000 0.970 358 N HN 0.828 nan 8.380 nan 0.000 0.471 359 G N 0.143 109.028 108.800 0.142 0.000 2.451 359 G HA2 0.522 4.482 3.960 0.000 0.000 0.303 359 G HA3 0.522 4.482 3.960 0.000 0.000 0.303 359 G C -0.404 174.602 174.900 0.176 0.000 1.166 359 G CA -0.268 44.795 45.100 -0.062 0.000 0.884 359 G HN -0.051 nan 8.290 nan 0.000 0.514 360 V N -1.313 118.561 119.914 -0.067 0.000 2.841 360 V HA 0.540 4.660 4.120 0.000 0.000 0.310 360 V C -1.401 174.883 176.094 0.316 0.000 1.090 360 V CA -1.252 61.240 62.300 0.320 0.000 0.930 360 V CB 2.016 34.000 31.823 0.270 0.000 1.014 360 V HN 0.773 nan 8.190 nan 0.000 0.425 361 W N 3.398 125.079 121.300 0.635 0.000 2.291 361 W HA 0.740 5.401 4.660 0.000 0.000 0.312 361 W C -0.321 176.323 176.519 0.208 0.000 1.061 361 W CA -0.219 57.483 57.345 0.596 0.000 1.296 361 W CB 1.378 31.347 29.460 0.849 0.000 1.223 361 W HN 0.445 nan 8.180 nan 0.000 0.421 362 I N 4.110 124.797 120.570 0.194 0.000 2.336 362 I HA 0.479 4.649 4.170 0.000 0.000 0.292 362 I C 0.865 176.758 176.117 -0.373 0.000 0.991 362 I CA -0.644 60.558 61.300 -0.163 0.000 1.227 362 I CB 1.145 39.011 38.000 -0.223 0.000 1.366 362 I HN 0.420 nan 8.210 nan 0.000 0.466 363 G N 5.864 114.184 108.800 -0.799 0.000 2.356 363 G HA2 0.786 4.746 3.960 0.000 0.000 0.322 363 G HA3 0.786 4.746 3.960 0.000 0.000 0.322 363 G C -0.763 173.621 174.900 -0.860 0.000 1.125 363 G CA -0.509 44.044 45.100 -0.911 0.000 0.885 363 G HN 0.788 nan 8.290 nan 0.000 0.467 364 R N -0.158 119.616 120.500 -1.210 0.000 2.712 364 R HA 0.584 4.925 4.340 0.000 0.000 0.272 364 R C -0.114 175.708 176.300 -0.796 0.000 1.032 364 R CA -0.762 54.906 56.100 -0.720 0.000 0.874 364 R CB 0.237 30.294 30.300 -0.406 0.000 1.256 364 R HN 0.632 nan 8.270 nan 0.000 0.468 365 T N -0.783 113.637 114.554 -0.224 0.000 2.795 365 T HA 0.140 4.490 4.350 0.000 0.000 0.314 365 T C 0.704 175.347 174.700 -0.094 0.000 1.069 365 T CA -0.236 61.859 62.100 -0.007 0.000 1.071 365 T CB 0.839 69.787 68.868 0.133 0.000 0.988 365 T HN 0.703 nan 8.240 nan 0.000 0.543 366 K N 0.269 120.663 120.400 -0.010 0.000 2.128 366 K HA 0.097 4.417 4.320 0.000 0.000 0.202 366 K C 1.527 178.125 176.600 -0.003 0.000 1.050 366 K CA 0.412 56.684 56.287 -0.026 0.000 0.966 366 K CB -0.070 32.432 32.500 0.002 0.000 0.759 366 K HN 0.620 nan 8.250 nan 0.000 0.454 367 S N 0.786 116.504 115.700 0.031 0.000 2.576 367 S HA 0.005 4.475 4.470 0.000 0.000 0.276 367 S C 1.067 175.696 174.600 0.049 0.000 1.339 367 S CA -0.261 57.964 58.200 0.040 0.000 1.039 367 S CB 1.087 64.324 63.200 0.061 0.000 0.902 367 S HN 0.369 nan 8.310 nan 0.000 0.516 368 T N 1.326 115.908 114.554 0.046 0.000 3.086 368 T HA 0.244 4.594 4.350 0.000 0.000 0.250 368 T C 0.903 175.643 174.700 0.066 0.000 1.074 368 T CA -0.042 62.088 62.100 0.051 0.000 0.988 368 T CB -0.185 68.709 68.868 0.043 0.000 0.988 368 T HN 0.604 nan 8.240 nan 0.000 0.530 369 N N 0.600 119.349 118.700 0.081 0.000 2.503 369 N HA 0.211 4.951 4.740 0.000 0.000 0.210 369 N C 0.164 175.760 175.510 0.144 0.000 1.077 369 N CA 0.068 53.177 53.050 0.098 0.000 0.855 369 N CB 0.838 39.371 38.487 0.076 0.000 1.323 369 N HN 0.239 nan 8.380 nan 0.000 0.452 370 S N 0.441 116.240 115.700 0.165 0.000 2.722 370 S HA 0.394 4.864 4.470 0.000 0.000 0.292 370 S C 0.454 175.219 174.600 0.274 0.000 1.135 370 S CA -0.592 57.758 58.200 0.249 0.000 1.003 370 S CB 1.791 65.183 63.200 0.319 0.000 1.067 370 S HN 0.082 nan 8.310 nan 0.000 0.546 371 R N 1.833 122.543 120.500 0.350 0.000 4.496 371 R HA 0.206 4.546 4.340 0.000 0.000 0.211 371 R C -0.417 176.137 176.300 0.423 0.000 1.738 371 R CA -0.159 56.152 56.100 0.352 0.000 1.528 371 R CB -0.420 30.082 30.300 0.337 0.000 1.414 371 R HN 0.550 nan 8.270 nan 0.000 0.812 372 S N -0.710 115.177 115.700 0.311 0.000 2.526 372 S HA 0.800 5.270 4.470 0.000 0.000 0.293 372 S C 0.285 174.975 174.600 0.149 0.000 1.092 372 S CA -0.467 57.858 58.200 0.208 0.000 0.980 372 S CB 2.341 65.525 63.200 -0.028 0.000 1.048 372 S HN 0.568 nan 8.310 nan 0.000 0.483 373 G N 0.688 109.581 108.800 0.154 0.000 2.846 373 G HA2 0.100 4.060 3.960 0.000 0.000 0.660 373 G HA3 0.100 4.060 3.960 0.000 0.000 0.660 373 G C -1.121 173.965 174.900 0.310 0.000 1.464 373 G CA -0.389 44.814 45.100 0.172 0.000 0.891 373 G HN 1.357 nan 8.290 nan 0.000 0.552 374 F N 0.887 120.897 119.950 0.100 0.000 2.628 374 F HA 0.629 5.156 4.527 0.000 0.000 0.309 374 F C -0.287 175.555 175.800 0.069 0.000 1.108 374 F CA -0.065 57.993 58.000 0.096 0.000 0.971 374 F CB 1.906 41.007 39.000 0.168 0.000 1.279 374 F HN 0.990 nan 8.300 nan 0.000 0.441 375 E N 4.854 124.765 120.200 -0.481 0.000 2.390 375 E HA 0.553 4.903 4.350 0.000 0.000 0.277 375 E C -1.838 174.538 176.600 -0.373 0.000 0.939 375 E CA -1.224 55.036 56.400 -0.232 0.000 0.769 375 E CB 2.446 32.055 29.700 -0.151 0.000 1.251 375 E HN 0.341 nan 8.360 nan 0.000 0.450 376 M N 2.427 121.974 119.600 -0.089 0.000 2.205 376 M HA 0.498 4.978 4.480 0.000 0.000 0.344 376 M C -0.817 175.643 176.300 0.266 0.000 1.085 376 M CA -0.698 54.625 55.300 0.038 0.000 1.001 376 M CB 0.686 33.358 32.600 0.119 0.000 1.626 376 M HN 0.628 nan 8.290 nan 0.000 0.442 377 I N 2.503 123.172 120.570 0.164 0.000 2.545 377 I HA 0.405 4.575 4.170 0.000 0.000 0.292 377 I C -1.104 174.961 176.117 -0.087 0.000 1.040 377 I CA -0.596 60.671 61.300 -0.056 0.000 1.068 377 I CB 2.476 40.192 38.000 -0.473 0.000 1.251 377 I HN 0.713 nan 8.210 nan 0.000 0.424 378 W N 7.577 128.578 121.300 -0.499 0.000 2.318 378 W HA 0.368 5.028 4.660 0.000 0.000 0.315 378 W C -1.457 174.880 176.519 -0.303 0.000 1.033 378 W CA -0.529 56.281 57.345 -0.892 0.000 1.275 378 W CB 1.461 29.964 29.460 -1.594 0.000 1.250 378 W HN 0.475 nan 8.180 nan 0.000 0.421 379 D N 9.469 129.274 120.400 -0.991 0.000 2.472 379 D HA 0.329 4.969 4.640 0.000 0.000 0.234 379 D C -2.249 173.300 176.300 -1.252 0.000 1.088 379 D CA -2.318 51.194 54.000 -0.813 0.000 0.882 379 D CB 1.774 42.337 40.800 -0.395 0.000 1.037 379 D HN 0.069 nan 8.370 nan 0.000 0.520 380 P HA 0.075 nan 4.420 nan 0.000 0.272 380 P C -0.327 176.710 177.300 -0.438 0.000 1.240 380 P CA -0.251 62.271 63.100 -0.963 0.000 0.791 380 P CB 0.446 31.921 31.700 -0.375 0.000 0.978 381 N N -0.153 118.427 118.700 -0.199 0.000 2.678 381 N HA -0.177 4.563 4.740 0.000 0.000 0.268 381 N C 0.837 176.283 175.510 -0.106 0.000 1.010 381 N CA 1.369 54.370 53.050 -0.082 0.000 0.784 381 N CB -1.641 36.811 38.487 -0.059 0.000 0.905 381 N HN 0.826 nan 8.380 nan 0.000 0.552 382 G N -1.926 106.816 108.800 -0.095 0.000 3.738 382 G HA2 0.003 3.963 3.960 0.000 0.000 0.241 382 G HA3 0.003 3.963 3.960 0.000 0.000 0.241 382 G C 0.688 175.578 174.900 -0.016 0.000 1.068 382 G CA -0.094 44.943 45.100 -0.105 0.000 0.899 382 G HN 0.463 nan 8.290 nan 0.000 0.519 383 W N 2.355 123.601 121.300 -0.089 0.000 2.704 383 W HA 0.081 4.741 4.660 0.000 0.000 0.266 383 W C 1.284 177.810 176.519 0.012 0.000 1.266 383 W CA 1.652 58.968 57.345 -0.048 0.000 1.377 383 W CB 0.378 29.795 29.460 -0.071 0.000 1.082 383 W HN 0.196 nan 8.180 nan 0.000 0.608 384 T N -2.090 112.571 114.554 0.177 0.000 3.043 384 T HA 0.212 4.563 4.350 0.000 0.000 0.272 384 T C 0.017 174.751 174.700 0.056 0.000 0.990 384 T CA -0.168 62.015 62.100 0.138 0.000 0.897 384 T CB 0.321 69.311 68.868 0.203 0.000 1.111 384 T HN -0.031 nan 8.240 nan 0.000 0.529 385 E N 1.594 121.803 120.200 0.015 0.000 2.222 385 E HA 0.409 4.760 4.350 0.000 0.000 0.267 385 E C -1.160 175.408 176.600 -0.053 0.000 0.884 385 E CA -0.832 55.557 56.400 -0.018 0.000 0.764 385 E CB 1.829 31.514 29.700 -0.024 0.000 1.169 385 E HN 0.019 nan 8.360 nan 0.000 0.413 386 T N 2.871 117.395 114.554 -0.051 0.000 2.729 386 T HA 0.272 4.623 4.350 0.000 0.000 0.296 386 T C -0.527 174.120 174.700 -0.088 0.000 0.928 386 T CA -0.211 61.845 62.100 -0.073 0.000 1.045 386 T CB 0.512 69.350 68.868 -0.050 0.000 0.902 386 T HN 0.363 nan 8.240 nan 0.000 0.500 387 D N 0.870 121.196 120.400 -0.125 0.000 3.344 387 D HA 0.474 5.114 4.640 0.000 0.000 0.308 387 D C 0.441 176.652 176.300 -0.148 0.000 1.356 387 D CA -0.512 53.420 54.000 -0.114 0.000 0.998 387 D CB 1.643 42.381 40.800 -0.103 0.000 1.370 387 D HN 0.363 nan 8.370 nan 0.000 0.610 388 S N -0.941 114.693 115.700 -0.109 0.000 2.648 388 S HA 0.073 4.543 4.470 0.000 0.000 0.270 388 S C 0.439 175.055 174.600 0.027 0.000 1.080 388 S CA -0.316 57.826 58.200 -0.097 0.000 1.159 388 S CB 0.583 63.739 63.200 -0.073 0.000 1.091 388 S HN 0.442 nan 8.310 nan 0.000 0.605 389 S N 2.721 118.401 115.700 -0.034 0.000 2.564 389 S HA 0.665 5.135 4.470 0.000 0.000 0.278 389 S C -0.338 174.253 174.600 -0.014 0.000 1.333 389 S CA -0.584 57.566 58.200 -0.085 0.000 1.048 389 S CB -0.018 63.097 63.200 -0.142 0.000 0.900 389 S HN 0.458 nan 8.310 nan 0.000 0.505 390 F N -1.035 118.800 119.950 -0.193 0.000 2.745 390 F HA 0.715 5.242 4.527 0.000 0.000 0.316 390 F C 0.569 176.259 175.800 -0.182 0.000 1.155 390 F CA -0.688 57.154 58.000 -0.262 0.000 0.937 390 F CB 0.871 39.711 39.000 -0.266 0.000 1.361 390 F HN 0.477 nan 8.300 nan 0.000 0.472 391 S N -0.711 114.901 115.700 -0.147 0.000 2.514 391 S HA 0.434 4.904 4.470 0.000 0.000 0.223 391 S C 0.152 174.796 174.600 0.072 0.000 1.046 391 S CA 0.299 58.435 58.200 -0.107 0.000 0.914 391 S CB 0.299 63.515 63.200 0.026 0.000 0.807 391 S HN 0.461 nan 8.310 nan 0.000 0.497 395 Q N 3.566 123.574 119.800 0.346 0.000 2.316 395 Q HA 0.260 4.600 4.340 0.000 0.000 0.264 395 Q C -1.102 175.055 176.000 0.262 0.000 0.987 395 Q CA -0.707 55.303 55.803 0.345 0.000 0.852 395 Q CB 1.346 30.367 28.738 0.472 0.000 1.287 395 Q HN 0.473 nan 8.270 nan 0.000 0.448 396 D N 4.215 124.770 120.400 0.258 0.000 2.304 396 D HA 0.222 4.862 4.640 0.000 0.000 0.250 396 D C 0.507 177.002 176.300 0.326 0.000 1.107 396 D CA 0.188 54.329 54.000 0.234 0.000 0.885 396 D CB 1.338 42.257 40.800 0.198 0.000 1.192 396 D HN 0.614 nan 8.370 nan 0.000 0.436 397 I N 0.407 121.175 120.570 0.331 0.000 3.873 397 I HA 0.040 4.210 4.170 0.000 0.000 0.284 397 I C -0.048 176.353 176.117 0.474 0.000 1.186 397 I CA 0.273 61.859 61.300 0.478 0.000 1.362 397 I CB 0.838 39.099 38.000 0.436 0.000 1.432 397 I HN 0.065 nan 8.210 nan 0.000 0.454 398 V N 1.611 121.741 119.914 0.359 0.000 2.686 398 V HA 0.590 4.711 4.120 0.000 0.000 0.306 398 V C -0.057 176.122 176.094 0.143 0.000 1.065 398 V CA -1.070 61.384 62.300 0.257 0.000 0.894 398 V CB 1.650 33.667 31.823 0.323 0.000 1.004 398 V HN 0.229 nan 8.190 nan 0.000 0.424 399 A N 4.067 126.911 122.820 0.040 0.000 2.466 399 A HA 0.450 4.771 4.320 0.000 0.000 0.238 399 A C 1.178 178.757 177.584 -0.008 0.000 1.074 399 A CA -0.070 51.967 52.037 -0.000 0.000 0.774 399 A CB -0.035 18.931 19.000 -0.058 0.000 1.015 399 A HN 0.879 nan 8.150 nan 0.000 0.498 400 I N 0.961 121.519 120.570 -0.020 0.000 2.657 400 I HA -0.229 3.942 4.170 0.000 0.000 0.261 400 I C 2.130 178.171 176.117 -0.128 0.000 1.212 400 I CA 1.766 63.038 61.300 -0.046 0.000 1.453 400 I CB -0.831 37.147 38.000 -0.036 0.000 1.092 400 I HN 0.814 nan 8.210 nan 0.000 0.452 401 T N -3.406 111.070 114.554 -0.130 0.000 3.100 401 T HA 0.105 4.455 4.350 0.000 0.000 0.253 401 T C 0.549 175.072 174.700 -0.295 0.000 1.118 401 T CA 0.023 62.005 62.100 -0.197 0.000 1.058 401 T CB -0.169 68.618 68.868 -0.133 0.000 0.953 401 T HN 0.182 nan 8.240 nan 0.000 0.515 402 D N 0.179 120.437 120.400 -0.236 0.000 2.342 402 D HA 0.299 4.939 4.640 0.000 0.000 0.243 402 D C -0.764 175.435 176.300 -0.169 0.000 1.019 402 D CA -0.662 53.201 54.000 -0.228 0.000 0.864 402 D CB 1.404 42.172 40.800 -0.054 0.000 1.315 402 D HN 0.336 nan 8.370 nan 0.000 0.468 403 W N 1.069 122.421 121.300 0.088 0.000 2.150 403 W HA 0.200 4.861 4.660 0.000 0.000 0.341 403 W C 1.408 178.014 176.519 0.145 0.000 1.276 403 W CA -0.160 57.248 57.345 0.105 0.000 1.238 403 W CB 0.666 30.173 29.460 0.079 0.000 1.128 403 W HN 0.340 nan 8.180 nan 0.000 0.581 404 S N 0.744 116.725 115.700 0.468 0.000 4.199 404 S HA 0.966 5.436 4.470 0.000 0.000 0.257 404 S C 0.114 174.925 174.600 0.351 0.000 1.079 404 S CA -0.154 58.268 58.200 0.369 0.000 1.498 404 S CB 1.342 64.775 63.200 0.389 0.000 1.260 404 S HN 1.127 nan 8.310 nan 0.000 0.749 405 G N -0.463 108.550 108.800 0.355 0.000 2.491 405 G HA2 0.301 4.261 3.960 0.000 0.000 0.183 405 G HA3 0.301 4.261 3.960 0.000 0.000 0.183 405 G C -1.700 173.474 174.900 0.457 0.000 1.221 405 G CA -0.691 44.639 45.100 0.383 0.000 0.996 405 G HN 0.615 nan 8.290 nan 0.000 0.474 406 Y N 1.683 122.144 120.300 0.269 0.000 2.788 406 Y HA 0.407 4.958 4.550 0.000 0.000 0.341 406 Y C 1.343 177.368 175.900 0.209 0.000 1.258 406 Y CA 0.322 58.598 58.100 0.294 0.000 1.503 406 Y CB 0.681 39.407 38.460 0.442 0.000 1.325 406 Y HN 0.909 nan 8.280 nan 0.000 0.614 407 S N 0.224 115.927 115.700 0.004 0.000 2.550 407 S HA 0.928 5.398 4.470 0.000 0.000 0.270 407 S C -0.546 173.498 174.600 -0.926 0.000 1.145 407 S CA -0.414 57.446 58.200 -0.568 0.000 0.852 407 S CB 2.069 65.216 63.200 -0.088 0.000 1.119 407 S HN 1.048 nan 8.310 nan 0.000 0.465 408 G N 0.450 108.192 108.800 -1.764 0.000 2.677 408 G HA2 0.641 4.601 3.960 0.000 0.000 0.291 408 G HA3 0.641 4.601 3.960 0.000 0.000 0.291 408 G C -0.872 173.492 174.900 -0.892 0.000 1.435 408 G CA -0.315 44.194 45.100 -0.986 0.000 0.826 408 G HN 1.412 nan 8.290 nan 0.000 0.491 409 S N -0.827 114.697 115.700 -0.294 0.000 2.616 409 S HA 0.871 5.341 4.470 0.000 0.000 0.277 409 S C -0.548 174.320 174.600 0.446 0.000 1.234 409 S CA -0.594 57.543 58.200 -0.105 0.000 1.028 409 S CB 1.146 64.273 63.200 -0.123 0.000 0.988 409 S HN 1.641 nan 8.310 nan 0.000 0.522 410 F N -0.343 119.796 119.950 0.316 0.000 2.631 410 F HA 0.848 5.376 4.527 0.000 0.000 0.308 410 F C -1.028 174.928 175.800 0.259 0.000 1.097 410 F CA -1.239 56.962 58.000 0.335 0.000 0.952 410 F CB 0.486 39.716 39.000 0.383 0.000 1.307 410 F HN 0.470 nan 8.300 nan 0.000 0.450 411 V N 1.897 122.027 119.914 0.361 0.000 4.247 411 V HA 0.602 4.722 4.120 0.000 0.000 0.284 411 V C 0.407 176.599 176.094 0.163 0.000 1.349 411 V CA 0.107 62.503 62.300 0.159 0.000 0.885 411 V CB 1.297 33.247 31.823 0.211 0.000 1.296 411 V HN 1.335 nan 8.190 nan 0.000 0.458 412 L N -1.356 119.904 121.223 0.061 0.000 1.973 412 L HA -0.196 4.144 4.340 0.000 0.000 0.493 412 L C 1.259 178.149 176.870 0.033 0.000 0.721 412 L CA 2.673 57.542 54.840 0.048 0.000 3.138 412 L CB -1.943 40.150 42.059 0.057 0.000 0.742 412 L HN 0.681 nan 8.230 nan 0.000 0.747 413 T N -0.408 114.163 114.554 0.028 0.000 2.939 413 T HA 0.471 4.821 4.350 0.000 0.000 0.254 413 T C 1.462 176.168 174.700 0.010 0.000 1.041 413 T CA 1.785 63.894 62.100 0.015 0.000 1.142 413 T CB 0.023 68.891 68.868 0.000 0.000 0.874 413 T HN 1.490 nan 8.240 nan 0.000 0.452 414 G N 0.673 109.480 108.800 0.011 0.000 2.195 414 G HA2 -0.186 3.774 3.960 0.000 0.000 0.246 414 G HA3 -0.186 3.774 3.960 0.000 0.000 0.246 414 G C 0.036 174.936 174.900 -0.000 0.000 0.984 414 G CA -0.123 44.982 45.100 0.008 0.000 0.633 414 G HN 0.375 nan 8.290 nan 0.000 0.525 415 L N 1.896 123.115 121.223 -0.006 0.000 2.474 415 L HA 0.383 4.723 4.340 0.000 0.000 0.259 415 L C 1.463 178.326 176.870 -0.011 0.000 1.232 415 L CA 0.820 55.650 54.840 -0.016 0.000 0.821 415 L CB 0.533 42.574 42.059 -0.029 0.000 1.108 415 L HN 0.364 nan 8.230 nan 0.000 0.495 416 D N -1.012 119.379 120.400 -0.015 0.000 2.388 416 D HA 0.093 4.733 4.640 0.000 0.000 0.221 416 D C -0.059 176.234 176.300 -0.012 0.000 1.133 416 D CA -0.134 53.860 54.000 -0.010 0.000 0.831 416 D CB -0.240 40.554 40.800 -0.010 0.000 0.962 416 D HN 0.418 nan 8.370 nan 0.000 0.502 417 c N -1.373 117.215 118.600 -0.019 0.000 3.285 417 c HA 0.704 5.274 4.570 0.000 0.000 0.320 417 c C -0.020 174.054 174.090 -0.028 0.000 1.411 417 c CA -1.356 54.960 56.329 -0.022 0.000 1.429 417 c CB 0.576 43.069 42.510 -0.029 0.000 1.812 417 c HN 0.091 nan 8.230 nan 0.000 0.454 418 I N 2.322 122.874 120.570 -0.030 0.000 2.379 418 I HA 0.246 4.416 4.170 0.000 0.000 0.290 418 I C 0.747 176.808 176.117 -0.094 0.000 1.063 418 I CA 0.068 61.347 61.300 -0.035 0.000 1.351 418 I CB 0.333 38.332 38.000 -0.001 0.000 1.410 418 I HN 0.536 nan 8.210 nan 0.000 0.505 419 R N 8.535 128.970 120.500 -0.108 0.000 2.399 419 R HA 0.184 4.524 4.340 0.000 0.000 0.324 419 R C -2.311 173.822 176.300 -0.278 0.000 1.030 419 R CA -1.279 54.710 56.100 -0.186 0.000 0.984 419 R CB 0.468 30.666 30.300 -0.170 0.000 0.961 419 R HN 0.330 nan 8.270 nan 0.000 0.433 420 P HA 0.210 nan 4.420 nan 0.000 0.285 420 P C -0.581 176.494 177.300 -0.376 0.000 1.259 420 P CA -0.370 62.356 63.100 -0.622 0.000 0.794 420 P CB 1.209 32.254 31.700 -1.091 0.000 0.940 421 c N 3.118 121.484 118.600 -0.391 0.000 3.285 421 c HA 0.851 5.421 4.570 0.000 0.000 0.320 421 c C -0.535 173.421 174.090 -0.223 0.000 1.411 421 c CA -0.305 55.709 56.329 -0.525 0.000 1.429 421 c CB 1.415 42.847 42.510 -1.796 0.000 1.812 421 c HN 0.753 nan 8.230 nan 0.000 0.454 422 F N -0.603 119.214 119.950 -0.221 0.000 2.741 422 F HA 0.854 5.381 4.527 0.000 0.000 0.311 422 F C -1.760 174.196 175.800 0.259 0.000 1.149 422 F CA -1.167 56.722 58.000 -0.184 0.000 0.930 422 F CB 0.804 39.233 39.000 -0.952 0.000 1.312 422 F HN 0.833 nan 8.300 nan 0.000 0.450 423 W N 1.056 122.533 121.300 0.296 0.000 2.962 423 W HA 0.867 5.527 4.660 0.000 0.000 0.341 423 W C -2.388 174.263 176.519 0.220 0.000 1.155 423 W CA -1.608 55.855 57.345 0.197 0.000 1.165 423 W CB 0.979 30.534 29.460 0.158 0.000 1.435 423 W HN 0.560 nan 8.180 nan 0.000 0.546 424 V N 1.326 121.523 119.914 0.472 0.000 2.709 424 V HA 0.222 4.342 4.120 0.000 0.000 0.308 424 V C -0.375 175.989 176.094 0.450 0.000 1.062 424 V CA -0.794 61.656 62.300 0.250 0.000 0.901 424 V CB 1.860 33.620 31.823 -0.105 0.000 1.003 424 V HN 0.608 nan 8.190 nan 0.000 0.425 425 E N 4.743 125.240 120.200 0.495 0.000 2.167 425 E HA 0.443 4.793 4.350 0.000 0.000 0.284 425 E C -1.229 175.542 176.600 0.284 0.000 1.016 425 E CA -0.584 56.058 56.400 0.403 0.000 0.817 425 E CB 1.073 31.052 29.700 0.464 0.000 1.080 425 E HN 0.652 nan 8.360 nan 0.000 0.397 426 L N 6.915 128.277 121.223 0.231 0.000 2.302 426 L HA 0.340 4.680 4.340 0.000 0.000 0.285 426 L C 0.052 177.035 176.870 0.189 0.000 1.090 426 L CA -0.485 54.492 54.840 0.229 0.000 0.866 426 L CB 0.227 42.416 42.059 0.217 0.000 1.244 426 L HN 0.544 nan 8.230 nan 0.000 0.435 427 I N 4.268 124.944 120.570 0.177 0.000 2.496 427 I HA 0.247 4.417 4.170 0.000 0.000 0.285 427 I C 0.243 176.361 176.117 0.001 0.000 1.080 427 I CA -0.214 61.134 61.300 0.080 0.000 1.404 427 I CB 0.434 38.455 38.000 0.034 0.000 1.403 427 I HN 0.519 nan 8.210 nan 0.000 0.539 428 R N 4.304 124.788 120.500 -0.026 0.000 2.750 428 R HA 0.793 5.133 4.340 0.000 0.000 0.281 428 R C 0.082 176.175 176.300 -0.346 0.000 0.972 428 R CA -0.529 55.480 56.100 -0.151 0.000 0.912 428 R CB 1.738 32.056 30.300 0.029 0.000 1.187 428 R HN 0.913 nan 8.270 nan 0.000 0.464 429 G N 1.565 109.993 108.800 -0.620 0.000 2.418 429 G HA2 -0.200 3.760 3.960 0.000 0.000 0.206 429 G HA3 -0.200 3.760 3.960 0.000 0.000 0.206 429 G C -0.868 173.691 174.900 -0.569 0.000 1.202 429 G CA -0.811 43.781 45.100 -0.847 0.000 1.061 429 G HN 0.477 nan 8.290 nan 0.000 0.563 430 R N 1.561 121.787 120.500 -0.456 0.000 2.738 430 R HA 0.377 4.717 4.340 0.000 0.000 0.268 430 R C -1.032 175.114 176.300 -0.257 0.000 1.062 430 R CA -0.495 55.421 56.100 -0.306 0.000 1.158 430 R CB 0.618 30.788 30.300 -0.216 0.000 1.046 430 R HN 0.435 nan 8.270 nan 0.000 0.493 431 P HA -0.007 nan 4.420 nan 0.000 0.249 431 P C -0.083 177.080 177.300 -0.229 0.000 1.229 431 P CA 0.703 63.690 63.100 -0.187 0.000 0.788 431 P CB 0.546 32.173 31.700 -0.122 0.000 1.072 432 K N 0.350 120.526 120.400 -0.373 0.000 2.211 432 K HA 0.134 4.454 4.320 0.000 0.000 0.201 432 K C 1.070 177.493 176.600 -0.296 0.000 1.052 432 K CA 0.715 56.746 56.287 -0.426 0.000 0.973 432 K CB 0.390 32.273 32.500 -1.028 0.000 0.766 432 K HN 0.389 nan 8.250 nan 0.000 0.466 436 T N -0.854 113.509 114.554 -0.319 0.000 2.716 436 T HA 0.769 5.119 4.350 0.000 0.000 0.286 436 T C 0.793 175.299 174.700 -0.324 0.000 1.052 436 T CA -0.516 61.336 62.100 -0.414 0.000 1.024 436 T CB 0.969 69.220 68.868 -1.029 0.000 1.349 436 T HN 1.002 nan 8.240 nan 0.000 0.525 437 I N -2.337 118.098 120.570 -0.225 0.000 4.082 437 I HA 0.495 4.665 4.170 0.000 0.000 0.337 437 I C 0.104 176.249 176.117 0.046 0.000 1.352 437 I CA -0.926 60.348 61.300 -0.044 0.000 1.097 437 I CB 0.122 38.168 38.000 0.078 0.000 1.048 437 I HN 0.620 nan 8.210 nan 0.000 0.393 438 W N 0.659 121.925 121.300 -0.056 0.000 2.967 438 W HA 0.759 5.420 4.660 0.000 0.000 0.342 438 W C -1.322 175.143 176.519 -0.091 0.000 1.162 438 W CA -1.099 56.211 57.345 -0.058 0.000 1.085 438 W CB 0.594 30.023 29.460 -0.052 0.000 1.460 438 W HN -0.293 nan 8.180 nan 0.000 0.584 439 T N 1.581 116.335 114.554 0.334 0.000 2.971 439 T HA 0.469 4.819 4.350 0.000 0.000 0.304 439 T C -1.202 173.674 174.700 0.295 0.000 1.038 439 T CA -0.342 61.858 62.100 0.167 0.000 1.007 439 T CB 1.899 70.776 68.868 0.015 0.000 1.055 439 T HN 0.589 nan 8.240 nan 0.000 0.451 440 S N 1.203 117.079 115.700 0.294 0.000 2.588 440 S HA 0.833 5.303 4.470 0.000 0.000 0.269 440 S C -1.116 173.560 174.600 0.127 0.000 1.157 440 S CA -0.488 57.820 58.200 0.180 0.000 0.824 440 S CB 1.610 64.889 63.200 0.131 0.000 1.126 440 S HN 1.103 nan 8.310 nan 0.000 0.464 441 G N 1.311 110.150 108.800 0.066 0.000 2.542 441 G HA2 0.605 4.565 3.960 0.000 0.000 0.311 441 G HA3 0.605 4.565 3.960 0.000 0.000 0.311 441 G C -0.700 174.226 174.900 0.045 0.000 1.298 441 G CA -0.464 44.681 45.100 0.074 0.000 0.973 441 G HN 0.748 nan 8.290 nan 0.000 0.487 442 S N -0.382 115.364 115.700 0.077 0.000 2.686 442 S HA 0.798 5.269 4.470 0.000 0.000 0.270 442 S C 0.392 175.039 174.600 0.079 0.000 1.194 442 S CA -0.396 57.837 58.200 0.054 0.000 0.990 442 S CB 1.374 64.625 63.200 0.086 0.000 1.029 442 S HN 1.332 nan 8.310 nan 0.000 0.560 443 S N -0.071 115.665 115.700 0.061 0.000 2.546 443 S HA 0.770 5.240 4.470 0.000 0.000 0.274 443 S C -0.793 173.856 174.600 0.081 0.000 1.121 443 S CA -0.993 57.265 58.200 0.098 0.000 0.887 443 S CB 0.688 63.911 63.200 0.039 0.000 1.094 443 S HN 0.763 nan 8.310 nan 0.000 0.474 444 I N -0.474 120.172 120.570 0.128 0.000 3.042 444 I HA 0.934 5.104 4.170 0.000 0.000 0.310 444 I C -0.572 175.566 176.117 0.035 0.000 1.117 444 I CA -1.003 60.308 61.300 0.019 0.000 1.003 444 I CB 2.265 40.314 38.000 0.082 0.000 1.228 444 I HN 0.886 nan 8.210 nan 0.000 0.443 445 S N 1.502 117.065 115.700 -0.228 0.000 2.638 445 S HA 0.848 5.319 4.470 0.000 0.000 0.274 445 S C -1.224 172.963 174.600 -0.688 0.000 1.157 445 S CA -0.658 57.456 58.200 -0.143 0.000 0.826 445 S CB 1.954 65.304 63.200 0.250 0.000 1.139 445 S HN 0.613 nan 8.310 nan 0.000 0.474 446 F N -1.154 118.557 119.950 -0.397 0.000 2.662 446 F HA 0.780 5.307 4.527 0.000 0.000 0.312 446 F C -0.298 175.358 175.800 -0.241 0.000 1.113 446 F CA -0.894 56.911 58.000 -0.324 0.000 0.951 446 F CB 1.614 40.331 39.000 -0.473 0.000 1.344 446 F HN 0.886 nan 8.300 nan 0.000 0.462 447 c N 0.268 118.941 118.600 0.121 0.000 2.994 447 c HA 0.655 5.226 4.570 0.000 0.000 0.304 447 c C 1.436 175.534 174.090 0.013 0.000 1.273 447 c CA -0.181 56.128 56.329 -0.033 0.000 1.537 447 c CB 1.346 43.702 42.510 -0.257 0.000 2.001 447 c HN 1.085 nan 8.230 nan 0.000 0.471 448 G N 0.834 109.493 108.800 -0.235 0.000 2.988 448 G HA2 0.103 4.063 3.960 0.000 0.000 0.204 448 G HA3 0.103 4.063 3.960 0.000 0.000 0.204 448 G C 0.291 174.844 174.900 -0.578 0.000 1.378 448 G CA 1.807 46.501 45.100 -0.678 0.000 0.781 448 G HN 1.530 nan 8.290 nan 0.000 0.738 449 V N -0.673 119.014 119.914 -0.379 0.000 3.345 449 V HA -0.172 3.948 4.120 0.000 0.000 0.481 449 V C 0.685 176.604 176.094 -0.291 0.000 0.682 449 V CA 0.536 62.673 62.300 -0.272 0.000 2.024 449 V CB -0.960 30.749 31.823 -0.191 0.000 2.475 449 V HN 0.760 nan 8.190 nan 0.000 0.501 450 N N 1.455 120.034 118.700 -0.202 0.000 2.278 450 N HA 0.031 4.771 4.740 0.000 0.000 0.181 450 N C 1.225 176.658 175.510 -0.128 0.000 1.023 450 N CA 1.073 54.019 53.050 -0.173 0.000 0.862 450 N CB -0.040 38.370 38.487 -0.129 0.000 1.003 450 N HN 1.081 nan 8.380 nan 0.000 0.431 451 S N -0.162 115.481 115.700 -0.094 0.000 2.680 451 S HA 0.011 4.481 4.470 0.000 0.000 0.249 451 S C 0.109 174.678 174.600 -0.052 0.000 1.358 451 S CA -0.351 57.814 58.200 -0.058 0.000 0.963 451 S CB 0.224 63.402 63.200 -0.038 0.000 0.984 451 S HN 0.225 nan 8.310 nan 0.000 0.584 452 D N -1.558 118.831 120.400 -0.018 0.000 2.384 452 D HA 0.671 5.311 4.640 0.000 0.000 0.250 452 D C 0.054 176.377 176.300 0.039 0.000 1.029 452 D CA -0.364 53.638 54.000 0.003 0.000 0.990 452 D CB 1.834 42.644 40.800 0.017 0.000 1.175 452 D HN 0.672 nan 8.370 nan 0.000 0.532 453 T N -0.580 114.021 114.554 0.080 0.000 2.619 453 T HA 0.684 5.034 4.350 0.000 0.000 0.244 453 T C -0.854 173.948 174.700 0.170 0.000 0.893 453 T CA -0.626 61.561 62.100 0.145 0.000 1.093 453 T CB 0.837 69.831 68.868 0.211 0.000 1.567 453 T HN 0.232 nan 8.240 nan 0.000 0.549 454 V N -0.255 119.812 119.914 0.256 0.000 3.048 454 V HA 0.710 4.830 4.120 0.000 0.000 0.303 454 V C 0.227 176.549 176.094 0.380 0.000 1.214 454 V CA -1.207 61.243 62.300 0.249 0.000 0.984 454 V CB 1.727 33.653 31.823 0.172 0.000 1.054 454 V HN 1.111 nan 8.190 nan 0.000 0.430 455 G N 0.445 109.435 108.800 0.317 0.000 2.476 455 G HA2 0.607 4.567 3.960 0.000 0.000 0.286 455 G HA3 0.607 4.567 3.960 0.000 0.000 0.286 455 G C -1.429 173.687 174.900 0.361 0.000 1.177 455 G CA 0.024 45.346 45.100 0.370 0.000 0.870 455 G HN 0.813 nan 8.290 nan 0.000 0.528 456 W N -1.040 120.265 121.300 0.008 0.000 2.691 456 W HA 0.517 5.177 4.660 0.000 0.000 0.448 456 W C -1.156 175.170 176.519 -0.321 0.000 0.985 456 W CA -0.933 56.206 57.345 -0.343 0.000 1.189 456 W CB 0.864 29.807 29.460 -0.861 0.000 1.456 456 W HN 0.695 nan 8.180 nan 0.000 0.609 457 S N 1.767 116.965 115.700 -0.837 0.000 2.707 457 S HA 0.547 5.017 4.470 0.000 0.000 0.303 457 S C -1.478 172.698 174.600 -0.706 0.000 1.132 457 S CA -0.405 57.489 58.200 -0.509 0.000 1.046 457 S CB 0.273 63.209 63.200 -0.440 0.000 1.004 457 S HN 0.315 nan 8.310 nan 0.000 0.483 458 W N 7.035 128.328 121.300 -0.012 0.000 2.149 458 W HA 0.287 4.947 4.660 0.000 0.000 0.291 458 W C -2.490 174.068 176.519 0.065 0.000 0.875 458 W CA -1.852 55.507 57.345 0.023 0.000 1.885 458 W CB 0.593 30.180 29.460 0.211 0.000 2.062 458 W HN 0.529 nan 8.180 nan 0.000 0.391 459 P HA -0.020 nan 4.420 nan 0.000 0.286 459 P C 0.910 178.309 177.300 0.164 0.000 1.293 459 P CA 0.164 63.355 63.100 0.153 0.000 0.770 459 P CB 1.661 33.398 31.700 0.062 0.000 1.206 460 D N -0.222 120.279 120.400 0.169 0.000 2.097 460 D HA -0.136 4.504 4.640 0.000 0.000 0.195 460 D C 1.258 177.642 176.300 0.141 0.000 0.989 460 D CA 1.976 56.074 54.000 0.163 0.000 0.827 460 D CB -0.735 40.177 40.800 0.187 0.000 0.966 460 D HN 0.686 nan 8.370 nan 0.000 0.456 461 G N 0.655 109.533 108.800 0.129 0.000 2.153 461 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 461 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 461 G C 0.399 175.383 174.900 0.141 0.000 0.994 461 G CA 0.779 45.945 45.100 0.110 0.000 0.698 461 G HN 0.756 nan 8.290 nan 0.000 0.521 462 A N -0.343 122.589 122.820 0.187 0.000 2.340 462 A HA 0.661 4.981 4.320 0.000 0.000 0.268 462 A C 0.350 178.090 177.584 0.260 0.000 1.100 462 A CA -0.119 52.076 52.037 0.263 0.000 0.803 462 A CB 0.472 19.666 19.000 0.324 0.000 1.043 462 A HN 0.469 nan 8.150 nan 0.000 0.488 463 E N 1.304 121.694 120.200 0.317 0.000 2.146 463 E HA 0.479 4.830 4.350 0.000 0.000 0.282 463 E C -0.953 175.862 176.600 0.358 0.000 0.989 463 E CA -0.133 56.424 56.400 0.263 0.000 0.799 463 E CB 1.172 30.988 29.700 0.192 0.000 1.088 463 E HN 0.525 nan 8.360 nan 0.000 0.397 464 L N 3.779 125.144 121.223 0.237 0.000 2.313 464 L HA 0.561 4.901 4.340 0.000 0.000 0.268 464 L C -1.726 175.238 176.870 0.156 0.000 1.010 464 L CA -2.043 52.920 54.840 0.205 0.000 0.814 464 L CB 1.002 43.073 42.059 0.020 0.000 1.304 464 L HN 0.438 nan 8.230 nan 0.000 0.441 465 P HA 0.276 nan 4.420 nan 0.000 0.276 465 P C -0.905 176.651 177.300 0.428 0.000 1.252 465 P CA -0.392 62.817 63.100 0.183 0.000 0.802 465 P CB 0.769 32.533 31.700 0.107 0.000 1.035 466 F N -0.119 119.994 119.950 0.272 0.000 2.368 466 F HA 0.104 4.631 4.527 0.000 0.000 0.308 466 F C 2.176 178.068 175.800 0.153 0.000 1.198 466 F CA -0.804 57.337 58.000 0.236 0.000 1.130 466 F CB -0.746 38.432 39.000 0.296 0.000 1.300 466 F HN 0.263 nan 8.300 nan 0.000 0.537 467 T N 1.701 116.385 114.554 0.218 0.000 3.003 467 T HA -0.076 4.274 4.350 0.000 0.000 0.270 467 T C 0.809 175.605 174.700 0.159 0.000 1.153 467 T CA 0.997 63.168 62.100 0.119 0.000 1.089 467 T CB -0.871 68.011 68.868 0.024 0.000 0.838 467 T HN 0.375 nan 8.240 nan 0.000 0.562 468 I N 0.000 120.732 120.570 0.269 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.461 61.300 0.268 0.000 1.566 468 I CB 0.000 38.101 38.000 0.168 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494