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 3cl2_1_F 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 DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF 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 0.000 176.036 176.094 -0.097 0.000 1.182 83 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 83 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 84 K N 2.068 122.438 120.400 -0.049 0.000 2.326 84 K HA 0.483 4.803 4.320 0.000 0.000 0.275 84 K C -0.481 176.108 176.600 -0.017 0.000 1.018 84 K CA -0.328 55.939 56.287 -0.033 0.000 0.962 84 K CB 0.299 32.796 32.500 -0.006 0.000 0.953 84 K HN 0.433 nan 8.250 nan 0.000 0.475 85 L N 2.819 124.043 121.223 0.001 0.000 2.562 85 L HA 0.084 4.424 4.340 0.000 0.000 0.271 85 L C 0.111 177.006 176.870 0.042 0.000 1.167 85 L CA 0.494 55.352 54.840 0.030 0.000 0.917 85 L CB -0.360 41.736 42.059 0.061 0.000 1.187 85 L HN 0.683 nan 8.230 nan 0.000 0.482 86 A N 3.269 126.111 122.820 0.036 0.000 2.366 86 A HA 0.561 4.881 4.320 0.000 0.000 0.272 86 A C 1.035 178.649 177.584 0.050 0.000 1.135 86 A CA 0.129 52.191 52.037 0.041 0.000 0.804 86 A CB 0.314 19.331 19.000 0.029 0.000 1.064 86 A HN 0.868 nan 8.150 nan 0.000 0.499 87 G N 1.020 109.856 108.800 0.059 0.000 3.609 87 G HA2 0.054 4.014 3.960 0.000 0.000 0.280 87 G HA3 0.054 4.014 3.960 0.000 0.000 0.280 87 G C 0.648 175.570 174.900 0.036 0.000 1.155 87 G CA 0.273 45.409 45.100 0.059 0.000 0.876 87 G HN 0.958 nan 8.290 nan 0.000 0.535 88 N N -0.768 117.948 118.700 0.028 0.000 2.457 88 N HA -0.023 4.717 4.740 0.000 0.000 0.180 88 N C 1.270 176.784 175.510 0.007 0.000 1.050 88 N CA 0.127 53.186 53.050 0.016 0.000 0.906 88 N CB 0.119 38.616 38.487 0.016 0.000 0.968 88 N HN 0.151 nan 8.380 nan 0.000 0.445 89 S N -0.018 115.688 115.700 0.010 0.000 2.600 89 S HA 0.215 4.685 4.470 0.000 0.000 0.265 89 S C -0.022 174.576 174.600 -0.004 0.000 1.325 89 S CA -0.637 57.565 58.200 0.003 0.000 1.002 89 S CB 1.105 64.308 63.200 0.004 0.000 0.921 89 S HN 0.253 nan 8.310 nan 0.000 0.554 90 S N 1.552 117.244 115.700 -0.013 0.000 2.690 90 S HA 0.493 4.963 4.470 0.000 0.000 0.291 90 S C -0.325 174.251 174.600 -0.041 0.000 1.138 90 S CA -0.744 57.440 58.200 -0.026 0.000 1.013 90 S CB 0.583 63.767 63.200 -0.026 0.000 1.053 90 S HN 0.666 nan 8.310 nan 0.000 0.539 91 L N 1.544 122.715 121.223 -0.085 0.000 2.543 91 L HA 0.022 4.362 4.340 0.000 0.000 0.285 91 L C 0.119 176.971 176.870 -0.030 0.000 1.236 91 L CA -0.319 54.441 54.840 -0.133 0.000 0.871 91 L CB -0.187 41.643 42.059 -0.381 0.000 1.121 91 L HN 0.664 nan 8.230 nan 0.000 0.501 92 c N 4.224 122.795 118.600 -0.048 0.000 2.662 92 c HA 0.170 4.740 4.570 0.000 0.000 0.420 92 c C -1.520 172.583 174.090 0.022 0.000 1.314 92 c CA -1.072 55.233 56.329 -0.041 0.000 1.963 92 c CB -0.409 42.028 42.510 -0.122 0.000 2.686 92 c HN 0.523 nan 8.230 nan 0.000 0.609 93 P HA 0.352 nan 4.420 nan 0.000 0.271 93 P C -0.662 176.481 177.300 -0.260 0.000 1.216 93 P CA 0.493 63.512 63.100 -0.134 0.000 0.771 93 P CB 0.467 32.102 31.700 -0.108 0.000 0.864 94 I N -0.576 119.745 120.570 -0.416 0.000 3.074 94 I HA 0.491 4.661 4.170 0.000 0.000 0.310 94 I C 0.132 175.990 176.117 -0.432 0.000 1.153 94 I CA -1.018 59.992 61.300 -0.482 0.000 0.993 94 I CB 2.344 39.894 38.000 -0.751 0.000 1.237 94 I HN -0.001 nan 8.210 nan 0.000 0.443 95 N N 1.410 119.878 118.700 -0.386 0.000 2.317 95 N HA 0.373 5.113 4.740 0.000 0.000 0.199 95 N C 0.291 175.704 175.510 -0.163 0.000 1.145 95 N CA 0.560 53.480 53.050 -0.216 0.000 0.882 95 N CB 1.826 40.227 38.487 -0.143 0.000 1.113 95 N HN 0.947 nan 8.380 nan 0.000 0.486 96 G N -0.345 108.171 108.800 -0.474 0.000 2.490 96 G HA2 0.427 4.387 3.960 0.000 0.000 0.308 96 G HA3 0.427 4.387 3.960 0.000 0.000 0.308 96 G C -2.236 172.206 174.900 -0.763 0.000 1.286 96 G CA -0.808 44.031 45.100 -0.435 0.000 0.825 96 G HN 0.059 nan 8.290 nan 0.000 0.479 97 W N 0.463 121.725 121.300 -0.064 0.000 2.619 97 W HA 0.705 5.365 4.660 0.000 0.000 0.327 97 W C 0.189 176.793 176.519 0.141 0.000 1.027 97 W CA -0.573 56.778 57.345 0.009 0.000 1.233 97 W CB 2.238 31.739 29.460 0.068 0.000 1.370 97 W HN 0.762 nan 8.180 nan 0.000 0.453 98 A N 2.885 125.866 122.820 0.267 0.000 2.301 98 A HA 0.661 4.981 4.320 0.000 0.000 0.298 98 A C -0.136 177.580 177.584 0.219 0.000 1.185 98 A CA -0.708 51.459 52.037 0.218 0.000 0.830 98 A CB 0.258 19.312 19.000 0.090 0.000 1.112 98 A HN 0.570 nan 8.150 nan 0.000 0.508 99 V N 2.017 121.959 119.914 0.047 0.000 2.617 99 V HA -0.061 4.059 4.120 0.000 0.000 0.304 99 V C 0.775 176.700 176.094 -0.281 0.000 1.040 99 V CA 0.676 62.660 62.300 -0.526 0.000 1.149 99 V CB -0.641 30.763 31.823 -0.697 0.000 0.914 99 V HN 0.963 nan 8.190 nan 0.000 0.487 100 Y N 2.954 122.927 120.300 -0.545 0.000 2.594 100 Y HA 0.323 4.873 4.550 0.000 0.000 0.283 100 Y C 1.241 176.991 175.900 -0.250 0.000 1.140 100 Y CA 0.656 58.595 58.100 -0.267 0.000 1.261 100 Y CB 0.715 39.098 38.460 -0.128 0.000 1.358 100 Y HN 0.846 nan 8.280 nan 0.000 0.513 101 S N 0.204 115.700 115.700 -0.341 0.000 2.550 101 S HA 0.553 5.023 4.470 0.000 0.000 0.270 101 S C -1.497 172.938 174.600 -0.276 0.000 1.145 101 S CA -0.918 57.092 58.200 -0.317 0.000 0.852 101 S CB 2.612 65.659 63.200 -0.256 0.000 1.119 101 S HN 0.188 nan 8.310 nan 0.000 0.465 102 K N 0.837 121.124 120.400 -0.188 0.000 2.565 102 K HA 0.362 4.682 4.320 0.000 0.000 0.251 102 K C -0.930 175.625 176.600 -0.075 0.000 0.956 102 K CA -0.443 55.779 56.287 -0.108 0.000 0.809 102 K CB 1.424 33.891 32.500 -0.055 0.000 1.267 102 K HN 0.770 nan 8.250 nan 0.000 0.438 103 D N 2.529 122.893 120.400 -0.060 0.000 2.392 103 D HA -0.017 4.623 4.640 0.000 0.000 0.206 103 D C -0.202 176.072 176.300 -0.043 0.000 1.046 103 D CA 0.244 54.201 54.000 -0.072 0.000 0.865 103 D CB -0.222 40.511 40.800 -0.111 0.000 0.969 103 D HN 0.805 nan 8.370 nan 0.000 0.509 104 N N -0.406 118.291 118.700 -0.006 0.000 2.714 104 N HA -0.255 4.485 4.740 0.000 0.000 0.250 104 N C 0.690 176.204 175.510 0.007 0.000 1.117 104 N CA 0.625 53.687 53.050 0.020 0.000 0.719 104 N CB -1.160 37.340 38.487 0.022 0.000 1.081 104 N HN 0.371 nan 8.380 nan 0.000 0.557 105 S N -0.447 115.240 115.700 -0.022 0.000 2.399 105 S HA -0.100 4.370 4.470 0.000 0.000 0.231 105 S C 1.563 176.156 174.600 -0.011 0.000 1.022 105 S CA 1.001 59.169 58.200 -0.053 0.000 0.983 105 S CB -0.107 63.020 63.200 -0.122 0.000 0.803 105 S HN 0.448 nan 8.310 nan 0.000 0.480 106 I N 1.295 121.892 120.570 0.044 0.000 2.406 106 I HA -0.061 4.109 4.170 0.000 0.000 0.249 106 I C 3.019 179.271 176.117 0.225 0.000 1.122 106 I CA 0.812 62.180 61.300 0.115 0.000 1.431 106 I CB -0.281 37.805 38.000 0.144 0.000 1.087 106 I HN 0.196 nan 8.210 nan 0.000 0.424 107 R N 1.006 121.605 120.500 0.166 0.000 2.070 107 R HA -0.129 4.211 4.340 0.000 0.000 0.233 107 R C 2.349 178.683 176.300 0.055 0.000 1.137 107 R CA 1.569 57.752 56.100 0.139 0.000 0.945 107 R CB -0.365 29.992 30.300 0.095 0.000 0.845 107 R HN 0.291 nan 8.270 nan 0.000 0.430 108 I N -0.123 120.461 120.570 0.023 0.000 2.286 108 I HA -0.185 3.985 4.170 0.000 0.000 0.248 108 I C 2.366 178.459 176.117 -0.039 0.000 1.115 108 I CA 1.436 62.724 61.300 -0.020 0.000 1.392 108 I CB -0.545 37.434 38.000 -0.034 0.000 1.065 108 I HN 0.354 nan 8.210 nan 0.000 0.418 109 G N -0.551 108.242 108.800 -0.013 0.000 2.559 109 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 109 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 109 G C 1.686 176.559 174.900 -0.045 0.000 1.126 109 G CA 0.854 45.934 45.100 -0.034 0.000 0.778 109 G HN 0.378 nan 8.290 nan 0.000 0.543 110 S N -0.252 115.378 115.700 -0.117 0.000 2.419 110 S HA -0.077 4.393 4.470 0.000 0.000 0.233 110 S C 2.064 176.485 174.600 -0.298 0.000 1.016 110 S CA 2.068 59.980 58.200 -0.481 0.000 0.974 110 S CB -0.112 62.691 63.200 -0.661 0.000 0.786 110 S HN 0.609 nan 8.310 nan 0.000 0.492 111 K N -0.869 119.427 120.400 -0.173 0.000 2.485 111 K HA 0.287 4.607 4.320 0.000 0.000 0.200 111 K C 1.077 177.623 176.600 -0.089 0.000 1.352 111 K CA 0.505 56.717 56.287 -0.125 0.000 0.953 111 K CB -0.165 32.274 32.500 -0.102 0.000 1.387 111 K HN 0.268 nan 8.250 nan 0.000 0.512 112 G N 0.707 109.458 108.800 -0.081 0.000 2.653 112 G HA2 0.096 4.056 3.960 0.000 0.000 0.265 112 G HA3 0.096 4.056 3.960 0.000 0.000 0.265 112 G C -0.914 173.926 174.900 -0.099 0.000 1.237 112 G CA -0.412 44.649 45.100 -0.066 0.000 0.946 112 G HN 0.273 nan 8.290 nan 0.000 0.522 113 D N 0.391 120.724 120.400 -0.112 0.000 2.524 113 D HA 0.329 4.969 4.640 0.000 0.000 0.222 113 D C -0.274 175.791 176.300 -0.393 0.000 1.142 113 D CA 0.081 53.938 54.000 -0.238 0.000 0.973 113 D CB 1.158 41.814 40.800 -0.240 0.000 1.025 113 D HN -0.008 nan 8.370 nan 0.000 0.519 114 V N 2.529 122.253 119.914 -0.315 0.000 2.459 114 V HA 0.322 4.442 4.120 0.000 0.000 0.295 114 V C 0.387 176.306 176.094 -0.291 0.000 1.029 114 V CA -0.926 61.186 62.300 -0.313 0.000 0.874 114 V CB 1.162 32.872 31.823 -0.188 0.000 0.985 114 V HN 0.284 nan 8.190 nan 0.000 0.438 115 F N 3.162 123.000 119.950 -0.186 0.000 2.607 115 F HA 0.112 4.639 4.527 0.000 0.000 0.374 115 F C 0.729 176.448 175.800 -0.135 0.000 1.104 115 F CA 0.314 58.234 58.000 -0.133 0.000 1.296 115 F CB 0.854 39.806 39.000 -0.080 0.000 1.085 115 F HN 0.391 nan 8.300 nan 0.000 0.584 116 V N 7.101 127.091 119.914 0.126 0.000 2.508 116 V HA 0.482 4.602 4.120 0.000 0.000 0.281 116 V C -0.251 175.903 176.094 0.101 0.000 1.041 116 V CA -0.245 62.089 62.300 0.056 0.000 1.016 116 V CB 0.112 31.955 31.823 0.033 0.000 0.984 116 V HN 0.647 nan 8.190 nan 0.000 0.478 117 I N 4.155 124.761 120.570 0.061 0.000 3.264 117 I HA 0.832 5.002 4.170 0.000 0.000 0.315 117 I C -0.452 175.698 176.117 0.055 0.000 1.154 117 I CA -1.249 60.090 61.300 0.065 0.000 0.962 117 I CB 2.410 40.416 38.000 0.010 0.000 1.265 117 I HN 0.657 nan 8.210 nan 0.000 0.463 118 R N 0.400 120.936 120.500 0.061 0.000 2.756 118 R HA 0.329 4.669 4.340 0.000 0.000 0.273 118 R C -1.295 175.033 176.300 0.045 0.000 1.030 118 R CA -0.898 55.215 56.100 0.022 0.000 0.887 118 R CB 1.517 31.810 30.300 -0.012 0.000 1.274 118 R HN 0.838 nan 8.270 nan 0.000 0.461 119 E N -0.306 119.894 120.200 0.000 0.000 2.252 119 E HA -0.152 4.198 4.350 0.000 0.000 0.218 119 E C -2.569 174.113 176.600 0.136 0.000 1.253 119 E CA 0.446 56.920 56.400 0.124 0.000 0.705 119 E CB -1.303 28.518 29.700 0.201 0.000 1.172 119 E HN 0.223 nan 8.360 nan 0.000 0.369 120 P HA 0.449 nan 4.420 nan 0.000 0.276 120 P C -0.393 176.545 177.300 -0.602 0.000 1.244 120 P CA -0.311 62.666 63.100 -0.204 0.000 0.801 120 P CB 0.488 32.039 31.700 -0.247 0.000 1.006 121 F N -1.472 118.061 119.950 -0.696 0.000 2.713 121 F HA 0.667 5.194 4.527 0.000 0.000 0.311 121 F C -1.691 173.807 175.800 -0.503 0.000 1.141 121 F CA -1.317 56.035 58.000 -1.081 0.000 0.939 121 F CB 0.748 39.537 39.000 -0.351 0.000 1.325 121 F HN 0.046 nan 8.300 nan 0.000 0.453 122 I N 1.878 122.280 120.570 -0.280 0.000 2.493 122 I HA 0.656 4.826 4.170 0.000 0.000 0.298 122 I C -0.496 175.676 176.117 0.091 0.000 0.998 122 I CA -0.793 60.335 61.300 -0.287 0.000 1.137 122 I CB 2.001 39.474 38.000 -0.879 0.000 1.310 122 I HN 0.754 nan 8.210 nan 0.000 0.445 123 S N 3.930 119.773 115.700 0.237 0.000 2.541 123 S HA 0.629 5.099 4.470 0.000 0.000 0.271 123 S C -1.297 173.666 174.600 0.605 0.000 1.133 123 S CA -0.414 58.097 58.200 0.519 0.000 0.876 123 S CB 1.376 64.973 63.200 0.660 0.000 1.105 123 S HN 0.685 nan 8.310 nan 0.000 0.470 124 c N 2.599 121.522 118.600 0.539 0.000 2.614 124 c HA 0.921 5.491 4.570 0.000 0.000 0.320 124 c C 0.943 175.121 174.090 0.148 0.000 1.200 124 c CA -0.562 56.000 56.329 0.389 0.000 1.700 124 c CB 1.258 43.958 42.510 0.318 0.000 2.275 124 c HN 1.010 nan 8.230 nan 0.000 0.492 125 S N 0.622 116.283 115.700 -0.065 0.000 2.618 125 S HA 0.348 4.818 4.470 0.000 0.000 0.284 125 S C 0.884 175.399 174.600 -0.141 0.000 1.102 125 S CA -0.127 57.803 58.200 -0.451 0.000 0.984 125 S CB 0.023 62.545 63.200 -1.131 0.000 1.280 125 S HN 0.911 nan 8.310 nan 0.000 0.525 126 H N 0.010 118.895 119.070 -0.308 0.000 2.548 126 H HA 0.384 4.940 4.556 0.000 0.000 0.265 126 H C 1.116 176.393 175.328 -0.085 0.000 0.969 126 H CA 0.391 56.367 56.048 -0.121 0.000 1.155 126 H CB -0.446 29.270 29.762 -0.075 0.000 1.394 126 H HN 0.467 nan 8.280 nan 0.000 0.570 127 L N -0.015 120.903 121.223 -0.507 0.000 2.806 127 L HA 0.243 4.583 4.340 0.000 0.000 0.242 127 L C 0.342 177.125 176.870 -0.144 0.000 1.068 127 L CA 0.073 54.699 54.840 -0.357 0.000 0.923 127 L CB 0.601 42.369 42.059 -0.485 0.000 1.364 127 L HN 0.202 nan 8.230 nan 0.000 0.511 128 E N -1.097 119.050 120.200 -0.088 0.000 2.446 128 E HA 0.516 4.866 4.350 0.000 0.000 0.276 128 E C -1.603 175.077 176.600 0.135 0.000 0.969 128 E CA -0.876 55.544 56.400 0.033 0.000 0.800 128 E CB 2.266 31.998 29.700 0.053 0.000 1.341 128 E HN -0.147 nan 8.360 nan 0.000 0.460 129 c N 0.587 119.273 118.600 0.144 0.000 2.455 129 c HA 0.666 5.236 4.570 0.000 0.000 0.320 129 c C -0.501 173.634 174.090 0.075 0.000 1.226 129 c CA -0.494 55.945 56.329 0.183 0.000 1.569 129 c CB 0.765 43.406 42.510 0.218 0.000 2.200 129 c HN 0.618 nan 8.230 nan 0.000 0.491 130 R N 1.131 121.655 120.500 0.041 0.000 2.795 130 R HA 0.640 4.980 4.340 0.000 0.000 0.275 130 R C -1.091 175.043 176.300 -0.275 0.000 0.981 130 R CA -0.497 55.477 56.100 -0.210 0.000 0.917 130 R CB 2.041 32.040 30.300 -0.503 0.000 1.202 130 R HN 0.633 nan 8.270 nan 0.000 0.469 131 T N 2.600 116.943 114.554 -0.352 0.000 2.749 131 T HA 0.428 4.778 4.350 0.000 0.000 0.287 131 T C -0.579 173.836 174.700 -0.475 0.000 0.970 131 T CA -0.243 61.665 62.100 -0.320 0.000 0.980 131 T CB 0.229 68.981 68.868 -0.194 0.000 0.924 131 T HN 0.168 nan 8.240 nan 0.000 0.456 132 F N 3.379 122.901 119.950 -0.713 0.000 2.403 132 F HA 0.778 5.305 4.527 0.000 0.000 0.326 132 F C 0.018 175.427 175.800 -0.651 0.000 1.081 132 F CA -1.126 56.295 58.000 -0.965 0.000 1.041 132 F CB 1.070 39.167 39.000 -1.506 0.000 1.234 132 F HN 0.586 nan 8.300 nan 0.000 0.503 133 F N -1.026 118.726 119.950 -0.330 0.000 2.744 133 F HA 0.570 5.097 4.527 0.000 0.000 0.311 133 F C -2.128 173.591 175.800 -0.136 0.000 1.144 133 F CA -1.536 56.335 58.000 -0.214 0.000 0.938 133 F CB 1.011 39.880 39.000 -0.219 0.000 1.292 133 F HN 0.144 nan 8.300 nan 0.000 0.444 134 L N 3.029 124.321 121.223 0.114 0.000 2.264 134 L HA 0.428 4.768 4.340 0.000 0.000 0.287 134 L C 0.418 177.345 176.870 0.095 0.000 1.039 134 L CA -0.659 54.213 54.840 0.055 0.000 0.829 134 L CB 1.328 43.450 42.059 0.104 0.000 1.211 134 L HN 0.950 nan 8.230 nan 0.000 0.427 135 T N -0.648 113.915 114.554 0.016 0.000 2.748 135 T HA 0.058 4.408 4.350 0.000 0.000 0.304 135 T C 0.631 175.351 174.700 0.033 0.000 1.041 135 T CA -0.459 61.622 62.100 -0.032 0.000 1.033 135 T CB 1.176 69.813 68.868 -0.385 0.000 0.995 135 T HN 0.476 nan 8.240 nan 0.000 0.536 136 Q N 0.109 119.956 119.800 0.077 0.000 2.188 136 Q HA 0.227 4.567 4.340 0.000 0.000 0.212 136 Q C 1.408 177.488 176.000 0.134 0.000 0.846 136 Q CA 0.444 56.319 55.803 0.119 0.000 0.989 136 Q CB 0.393 29.209 28.738 0.129 0.000 1.114 136 Q HN 1.227 nan 8.270 nan 0.000 0.488 137 G N 1.219 110.079 108.800 0.099 0.000 2.305 137 G HA2 -0.213 3.747 3.960 0.000 0.000 0.287 137 G HA3 -0.213 3.747 3.960 0.000 0.000 0.287 137 G C 0.127 175.107 174.900 0.133 0.000 1.036 137 G CA 0.616 45.787 45.100 0.119 0.000 0.887 137 G HN 0.590 nan 8.290 nan 0.000 0.505 138 A N -1.321 121.625 122.820 0.210 0.000 2.588 138 A HA 0.886 5.206 4.320 0.000 0.000 0.290 138 A C -0.639 177.034 177.584 0.149 0.000 1.136 138 A CA -0.762 51.360 52.037 0.142 0.000 0.681 138 A CB 1.138 20.214 19.000 0.126 0.000 1.282 138 A HN 0.797 nan 8.150 nan 0.000 0.421 139 L N 0.517 121.751 121.223 0.018 0.000 2.333 139 L HA 0.509 4.849 4.340 0.000 0.000 0.269 139 L C -0.489 176.314 176.870 -0.112 0.000 1.010 139 L CA -0.820 53.968 54.840 -0.086 0.000 0.818 139 L CB 1.608 43.567 42.059 -0.166 0.000 1.306 139 L HN 0.663 nan 8.230 nan 0.000 0.430 140 L N 2.527 123.644 121.223 -0.177 0.000 2.514 140 L HA 0.007 4.347 4.340 0.000 0.000 0.280 140 L C 0.971 177.723 176.870 -0.196 0.000 1.223 140 L CA 0.376 55.043 54.840 -0.289 0.000 0.864 140 L CB -0.121 41.769 42.059 -0.281 0.000 1.118 140 L HN 0.769 nan 8.230 nan 0.000 0.494 141 N N 0.593 119.152 118.700 -0.235 0.000 2.829 141 N HA -0.198 4.542 4.740 0.000 0.000 0.250 141 N C -0.652 174.831 175.510 -0.045 0.000 1.090 141 N CA 1.160 54.167 53.050 -0.071 0.000 0.781 141 N CB -0.798 37.675 38.487 -0.024 0.000 1.124 141 N HN 0.843 nan 8.380 nan 0.000 0.559 142 D N -0.558 119.812 120.400 -0.050 0.000 2.419 142 D HA 0.360 5.000 4.640 0.000 0.000 0.234 142 D C 1.329 177.640 176.300 0.017 0.000 1.014 142 D CA -0.379 53.625 54.000 0.006 0.000 0.919 142 D CB 0.946 41.769 40.800 0.038 0.000 1.366 142 D HN 0.162 nan 8.370 nan 0.000 0.490 143 K N 1.018 121.416 120.400 -0.003 0.000 2.209 143 K HA -0.161 4.159 4.320 0.000 0.000 0.204 143 K C 0.992 177.523 176.600 -0.114 0.000 1.048 143 K CA 1.118 57.358 56.287 -0.077 0.000 0.940 143 K CB -0.203 32.202 32.500 -0.158 0.000 0.729 143 K HN 0.478 nan 8.250 nan 0.000 0.451 144 H N 1.184 120.256 119.070 0.003 0.000 2.561 144 H HA -0.003 4.553 4.556 0.000 0.000 0.278 144 H C 1.819 177.162 175.328 0.025 0.000 1.014 144 H CA 1.328 57.378 56.048 0.004 0.000 1.211 144 H CB 0.261 30.014 29.762 -0.015 0.000 1.365 144 H HN 0.508 nan 8.280 nan 0.000 0.594 145 S N -0.096 115.670 115.700 0.110 0.000 2.603 145 S HA -0.070 4.400 4.470 0.000 0.000 0.220 145 S C 0.699 175.390 174.600 0.150 0.000 0.967 145 S CA -0.444 57.820 58.200 0.107 0.000 0.920 145 S CB -0.341 62.867 63.200 0.014 0.000 0.773 145 S HN 0.333 nan 8.310 nan 0.000 0.529 146 N N 1.035 119.799 118.700 0.107 0.000 2.265 146 N HA 0.154 4.894 4.740 0.000 0.000 0.231 146 N C 0.993 176.560 175.510 0.096 0.000 1.266 146 N CA 0.698 53.806 53.050 0.096 0.000 0.862 146 N CB -0.081 38.430 38.487 0.041 0.000 1.100 146 N HN 0.435 nan 8.380 nan 0.000 0.439 147 G N 1.205 110.049 108.800 0.074 0.000 2.468 147 G HA2 -0.317 3.643 3.960 0.000 0.000 0.311 147 G HA3 -0.317 3.643 3.960 0.000 0.000 0.311 147 G C 0.788 175.728 174.900 0.067 0.000 0.942 147 G CA 1.221 46.353 45.100 0.053 0.000 0.893 147 G HN 0.805 nan 8.290 nan 0.000 0.513 148 T N -2.787 111.830 114.554 0.104 0.000 3.308 148 T HA 0.173 4.523 4.350 0.000 0.000 0.255 148 T C 2.041 176.784 174.700 0.072 0.000 1.162 148 T CA 0.751 62.916 62.100 0.109 0.000 1.031 148 T CB 0.229 69.190 68.868 0.155 0.000 0.973 148 T HN 0.442 nan 8.240 nan 0.000 0.544 149 V N 1.533 121.468 119.914 0.035 0.000 2.970 149 V HA -0.169 3.951 4.120 0.000 0.000 0.260 149 V C 2.640 178.738 176.094 0.007 0.000 1.100 149 V CA 1.248 63.549 62.300 0.003 0.000 1.122 149 V CB -1.040 30.766 31.823 -0.028 0.000 0.721 149 V HN 0.690 nan 8.190 nan 0.000 0.483 150 K N 0.295 120.705 120.400 0.015 0.000 2.034 150 K HA -0.285 4.035 4.320 0.000 0.000 0.214 150 K C 1.235 177.823 176.600 -0.021 0.000 1.051 150 K CA 2.050 58.335 56.287 -0.002 0.000 0.931 150 K CB -0.224 32.281 32.500 0.007 0.000 0.715 150 K HN 0.386 nan 8.250 nan 0.000 0.446 151 D N -0.749 119.649 120.400 -0.004 0.000 2.961 151 D HA -0.110 4.530 4.640 0.000 0.000 0.242 151 D C -0.518 175.754 176.300 -0.047 0.000 0.826 151 D CA 1.322 55.314 54.000 -0.014 0.000 1.934 151 D CB -0.624 40.148 40.800 -0.046 0.000 1.290 151 D HN 0.316 nan 8.370 nan 0.000 0.633 152 R N 0.684 121.073 120.500 -0.185 0.000 2.393 152 R HA 0.677 5.017 4.340 0.000 0.000 0.315 152 R C -0.431 175.754 176.300 -0.191 0.000 0.952 152 R CA -0.206 55.662 56.100 -0.386 0.000 0.842 152 R CB 2.233 31.922 30.300 -1.019 0.000 1.163 152 R HN 0.282 nan 8.270 nan 0.000 0.450 153 S N 1.300 117.003 115.700 0.005 0.000 2.588 153 S HA 0.425 4.896 4.470 0.000 0.000 0.269 153 S C -2.529 172.113 174.600 0.070 0.000 1.157 153 S CA -1.237 56.977 58.200 0.024 0.000 0.824 153 S CB 2.149 65.382 63.200 0.055 0.000 1.126 153 S HN 0.251 nan 8.310 nan 0.000 0.464 154 P HA 0.131 nan 4.420 nan 0.000 0.233 154 P C 0.378 177.559 177.300 -0.198 0.000 1.167 154 P CA 1.020 64.012 63.100 -0.179 0.000 0.770 154 P CB -0.297 31.206 31.700 -0.328 0.000 0.837 155 H N -2.453 116.684 119.070 0.112 0.000 2.575 155 H HA 0.214 4.770 4.556 0.000 0.000 0.267 155 H C 0.860 176.240 175.328 0.086 0.000 0.966 155 H CA -0.428 55.672 56.048 0.086 0.000 1.165 155 H CB 0.069 29.877 29.762 0.076 0.000 1.433 155 H HN -0.134 nan 8.280 nan 0.000 0.544 156 R N 2.450 123.060 120.500 0.183 0.000 2.484 156 R HA 0.061 4.401 4.340 0.000 0.000 0.293 156 R C -0.298 176.053 176.300 0.086 0.000 1.023 156 R CA 0.289 56.478 56.100 0.148 0.000 1.037 156 R CB 0.128 30.559 30.300 0.218 0.000 0.951 156 R HN 0.302 nan 8.270 nan 0.000 0.418 157 T N 1.532 116.097 114.554 0.018 0.000 2.900 157 T HA 0.441 4.791 4.350 0.000 0.000 0.295 157 T C -0.910 173.668 174.700 -0.204 0.000 1.044 157 T CA -1.057 61.014 62.100 -0.049 0.000 0.995 157 T CB 1.298 70.220 68.868 0.090 0.000 1.072 157 T HN 0.335 nan 8.240 nan 0.000 0.473 158 L N 3.572 124.606 121.223 -0.315 0.000 2.281 158 L HA 0.669 5.009 4.340 0.000 0.000 0.285 158 L C -0.629 175.863 176.870 -0.629 0.000 1.074 158 L CA -0.086 54.516 54.840 -0.397 0.000 0.817 158 L CB -0.047 41.841 42.059 -0.286 0.000 1.168 158 L HN 0.816 nan 8.230 nan 0.000 0.434 159 M N 3.467 122.555 119.600 -0.854 0.000 2.719 159 M HA 0.665 5.145 4.480 0.000 0.000 0.291 159 M C -0.443 174.979 176.300 -1.464 0.000 1.264 159 M CA -0.712 53.993 55.300 -0.992 0.000 0.811 159 M CB 2.459 34.588 32.600 -0.784 0.000 1.756 159 M HN 0.655 nan 8.290 nan 0.000 0.464 160 S N 0.127 115.184 115.700 -1.071 0.000 2.588 160 S HA 0.912 5.382 4.470 0.000 0.000 0.275 160 S C -0.910 173.429 174.600 -0.436 0.000 1.130 160 S CA -0.762 56.808 58.200 -1.050 0.000 0.855 160 S CB 1.838 64.037 63.200 -1.668 0.000 1.116 160 S HN 1.141 nan 8.310 nan 0.000 0.472 161 C N -1.391 117.757 119.300 -0.253 0.000 3.332 161 C HA 0.862 5.322 4.460 0.000 0.000 0.329 161 C C -3.250 171.627 174.990 -0.188 0.000 1.434 161 C CA -1.921 57.013 59.018 -0.139 0.000 1.314 161 C CB 0.450 28.197 27.740 0.012 0.000 1.664 161 C HN 0.673 nan 8.230 nan 0.000 0.457 162 P HA 0.262 nan 4.420 nan 0.000 0.271 162 P C 0.120 177.343 177.300 -0.128 0.000 1.216 162 P CA 0.106 63.132 63.100 -0.124 0.000 0.776 162 P CB 0.391 32.038 31.700 -0.088 0.000 0.881 163 V N 0.290 120.130 119.914 -0.122 0.000 2.720 163 V HA 0.307 4.427 4.120 0.000 0.000 0.307 163 V C 1.515 177.518 176.094 -0.153 0.000 1.071 163 V CA 0.633 62.850 62.300 -0.138 0.000 1.199 163 V CB -0.889 30.870 31.823 -0.106 0.000 0.900 163 V HN 0.994 nan 8.190 nan 0.000 0.494 164 G N 2.395 111.101 108.800 -0.156 0.000 2.217 164 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 164 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 164 G C -0.005 174.819 174.900 -0.126 0.000 0.990 164 G CA 0.321 45.331 45.100 -0.150 0.000 0.627 164 G HN 0.916 nan 8.290 nan 0.000 0.522 165 E N 0.705 120.830 120.200 -0.125 0.000 2.277 165 E HA 0.607 4.957 4.350 0.000 0.000 0.274 165 E C 0.634 177.150 176.600 -0.139 0.000 1.022 165 E CA -0.173 56.161 56.400 -0.111 0.000 0.853 165 E CB 1.391 31.036 29.700 -0.092 0.000 1.086 165 E HN 0.641 nan 8.360 nan 0.000 0.397 166 A N 4.450 127.194 122.820 -0.127 0.000 2.520 166 A HA 0.160 4.480 4.320 0.000 0.000 0.245 166 A C -2.040 175.423 177.584 -0.201 0.000 1.072 166 A CA -1.065 50.876 52.037 -0.161 0.000 0.761 166 A CB -0.346 18.580 19.000 -0.124 0.000 1.004 166 A HN 0.340 nan 8.150 nan 0.000 0.499 167 P HA 0.115 nan 4.420 nan 0.000 0.270 167 P C 0.018 177.229 177.300 -0.150 0.000 1.242 167 P CA 0.394 63.288 63.100 -0.343 0.000 0.768 167 P CB 1.422 32.515 31.700 -1.013 0.000 0.820 168 S N 3.493 119.129 115.700 -0.106 0.000 4.341 168 S HA 0.212 4.682 4.470 0.000 0.000 0.220 168 S C 0.647 175.009 174.600 -0.397 0.000 1.133 168 S CA -0.235 57.716 58.200 -0.415 0.000 1.679 168 S CB -0.725 62.264 63.200 -0.352 0.000 1.237 168 S HN 0.406 nan 8.310 nan 0.000 0.744 169 Y N 2.199 122.462 120.300 -0.061 0.000 4.832 169 Y HA -0.296 4.254 4.550 0.000 0.000 0.207 169 Y C 1.265 177.155 175.900 -0.017 0.000 0.973 169 Y CA 1.249 59.327 58.100 -0.038 0.000 1.814 169 Y CB -1.525 36.898 38.460 -0.063 0.000 1.586 169 Y HN 0.707 nan 8.280 nan 0.000 0.541 170 N N -1.733 117.016 118.700 0.082 0.000 2.082 170 N HA 0.088 4.828 4.740 0.000 0.000 0.228 170 N C -0.674 174.867 175.510 0.051 0.000 1.341 170 N CA 0.238 53.320 53.050 0.054 0.000 0.873 170 N CB 0.237 38.736 38.487 0.021 0.000 1.137 170 N HN 0.038 nan 8.380 nan 0.000 0.505 171 S N 0.866 116.630 115.700 0.107 0.000 2.508 171 S HA 0.339 4.809 4.470 0.000 0.000 0.284 171 S C -0.253 174.377 174.600 0.049 0.000 1.192 171 S CA -0.762 57.514 58.200 0.126 0.000 1.070 171 S CB 2.128 65.534 63.200 0.344 0.000 1.004 171 S HN 0.226 nan 8.310 nan 0.000 0.493 172 R N 2.208 122.666 120.500 -0.070 0.000 2.308 172 R HA 0.267 4.607 4.340 0.000 0.000 0.305 172 R C -0.854 175.380 176.300 -0.109 0.000 1.053 172 R CA -0.480 55.572 56.100 -0.080 0.000 0.957 172 R CB 0.359 30.561 30.300 -0.163 0.000 1.022 172 R HN 0.609 nan 8.270 nan 0.000 0.461 173 F N 4.060 123.930 119.950 -0.134 0.000 2.484 173 F HA 0.080 4.607 4.527 0.000 0.000 0.360 173 F C 0.658 176.367 175.800 -0.151 0.000 1.101 173 F CA 0.378 58.287 58.000 -0.151 0.000 1.251 173 F CB 0.943 39.888 39.000 -0.092 0.000 1.132 173 F HN 0.641 nan 8.300 nan 0.000 0.570 174 E N 2.304 121.817 120.200 -1.144 0.000 2.357 174 E HA 0.179 4.529 4.350 0.000 0.000 0.202 174 E C -0.210 175.880 176.600 -0.850 0.000 0.855 174 E CA 0.249 56.209 56.400 -0.735 0.000 1.048 174 E CB 0.736 30.174 29.700 -0.438 0.000 1.037 174 E HN 0.485 nan 8.360 nan 0.000 0.499 175 S N -0.233 114.755 115.700 -1.187 0.000 2.565 175 S HA 0.294 4.764 4.470 0.000 0.000 0.274 175 S C -1.257 173.143 174.600 -0.333 0.000 1.144 175 S CA -0.607 57.278 58.200 -0.524 0.000 0.849 175 S CB 1.666 64.699 63.200 -0.277 0.000 1.103 175 S HN -0.068 nan 8.310 nan 0.000 0.455 176 V N 2.479 122.398 119.914 0.009 0.000 2.488 176 V HA 0.756 4.876 4.120 0.000 0.000 0.277 176 V C 0.392 176.419 176.094 -0.113 0.000 1.046 176 V CA 0.419 62.740 62.300 0.035 0.000 0.986 176 V CB 0.333 32.208 31.823 0.087 0.000 0.989 176 V HN 1.053 nan 8.190 nan 0.000 0.475 177 A N 5.414 128.159 122.820 -0.125 0.000 2.565 177 A HA 0.566 4.886 4.320 0.000 0.000 0.298 177 A C -0.397 177.135 177.584 -0.085 0.000 1.062 177 A CA -0.699 51.199 52.037 -0.232 0.000 0.723 177 A CB 0.990 19.866 19.000 -0.207 0.000 1.282 177 A HN 1.006 nan 8.150 nan 0.000 0.400 178 W N 1.291 122.595 121.300 0.006 0.000 3.005 178 W HA 0.556 5.216 4.660 0.000 0.000 0.374 178 W C -0.003 176.542 176.519 0.043 0.000 1.076 178 W CA 0.298 57.657 57.345 0.023 0.000 1.794 178 W CB 0.201 29.673 29.460 0.020 0.000 1.113 178 W HN 0.899 nan 8.180 nan 0.000 0.584 179 S N 0.837 116.607 115.700 0.116 0.000 2.535 179 S HA 0.721 5.191 4.470 0.000 0.000 0.272 179 S C -1.152 173.444 174.600 -0.007 0.000 1.149 179 S CA -0.013 58.275 58.200 0.146 0.000 0.888 179 S CB 1.411 64.755 63.200 0.241 0.000 1.110 179 S HN 0.387 nan 8.310 nan 0.000 0.463 180 A N 1.970 124.820 122.820 0.050 0.000 2.599 180 A HA 0.947 5.267 4.320 0.000 0.000 0.290 180 A C -0.639 176.932 177.584 -0.021 0.000 1.101 180 A CA -0.379 51.667 52.037 0.015 0.000 0.674 180 A CB 1.329 20.368 19.000 0.065 0.000 1.277 180 A HN 1.402 nan 8.150 nan 0.000 0.419 181 S N -1.281 114.387 115.700 -0.053 0.000 2.625 181 S HA 0.918 5.388 4.470 0.000 0.000 0.271 181 S C -1.198 173.365 174.600 -0.063 0.000 1.161 181 S CA 0.335 58.427 58.200 -0.179 0.000 0.820 181 S CB 1.609 64.730 63.200 -0.132 0.000 1.137 181 S HN 2.611 nan 8.310 nan 0.000 0.470 182 A N 0.594 123.370 122.820 -0.073 0.000 2.605 182 A HA 0.819 5.139 4.320 0.000 0.000 0.294 182 A C -0.830 176.823 177.584 0.116 0.000 1.062 182 A CA -0.204 51.780 52.037 -0.089 0.000 0.682 182 A CB 0.441 19.049 19.000 -0.654 0.000 1.278 182 A HN 2.239 nan 8.150 nan 0.000 0.410 183 c N -0.532 118.246 118.600 0.296 0.000 3.303 183 c HA 0.817 5.387 4.570 0.000 0.000 0.340 183 c C -0.842 173.405 174.090 0.262 0.000 1.274 183 c CA -0.764 55.791 56.329 0.377 0.000 1.234 183 c CB 0.476 43.130 42.510 0.240 0.000 1.532 183 c HN 1.349 nan 8.230 nan 0.000 0.483 184 H N 0.742 119.717 119.070 -0.158 0.000 2.466 184 H HA 0.549 5.105 4.556 0.000 0.000 0.338 184 H C 0.517 175.728 175.328 -0.194 0.000 1.091 184 H CA 0.131 55.877 56.048 -0.504 0.000 1.207 184 H CB 1.439 30.475 29.762 -1.210 0.000 1.466 184 H HN 0.835 nan 8.280 nan 0.000 0.493 185 D N 2.590 122.859 120.400 -0.218 0.000 2.349 185 D HA 0.140 4.780 4.640 0.000 0.000 0.214 185 D C 1.456 177.758 176.300 0.003 0.000 1.063 185 D CA 0.583 54.564 54.000 -0.031 0.000 0.847 185 D CB 0.401 41.205 40.800 0.007 0.000 0.933 185 D HN 0.854 nan 8.370 nan 0.000 0.513 186 G N -0.896 107.981 108.800 0.129 0.000 2.259 186 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 186 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 186 G C 1.164 175.971 174.900 -0.156 0.000 1.001 186 G CA 0.436 45.530 45.100 -0.009 0.000 0.627 186 G HN 0.388 nan 8.290 nan 0.000 0.501 187 T N 0.083 114.547 114.554 -0.150 0.000 3.111 187 T HA 0.502 4.852 4.350 0.000 0.000 0.236 187 T C 0.993 175.536 174.700 -0.262 0.000 0.984 187 T CA 1.654 63.680 62.100 -0.123 0.000 1.195 187 T CB 0.205 69.055 68.868 -0.031 0.000 0.929 187 T HN 1.203 nan 8.240 nan 0.000 0.431 188 S N -0.972 114.299 115.700 -0.716 0.000 2.671 188 S HA 0.573 5.043 4.470 0.000 0.000 0.277 188 S C -1.890 172.027 174.600 -1.139 0.000 1.165 188 S CA -1.265 56.395 58.200 -0.901 0.000 0.822 188 S CB 0.830 63.654 63.200 -0.626 0.000 1.150 188 S HN 0.411 nan 8.310 nan 0.000 0.479 189 W N 1.053 122.059 121.300 -0.489 0.000 2.216 189 W HA 0.510 5.170 4.660 0.000 0.000 0.326 189 W C -0.106 176.292 176.519 -0.202 0.000 1.319 189 W CA -0.165 57.066 57.345 -0.189 0.000 1.213 189 W CB 0.556 30.056 29.460 0.067 0.000 1.171 189 W HN 0.519 nan 8.180 nan 0.000 0.557 190 L N 5.041 126.399 121.223 0.226 0.000 2.287 190 L HA 0.606 4.946 4.340 0.000 0.000 0.287 190 L C 0.106 177.076 176.870 0.166 0.000 1.022 190 L CA -0.181 54.781 54.840 0.204 0.000 0.814 190 L CB 0.885 43.058 42.059 0.190 0.000 1.217 190 L HN 0.388 nan 8.230 nan 0.000 0.420 191 T N 2.947 117.556 114.554 0.092 0.000 2.856 191 T HA 0.734 5.084 4.350 0.000 0.000 0.283 191 T C -0.238 174.447 174.700 -0.025 0.000 1.008 191 T CA -0.545 61.557 62.100 0.003 0.000 0.997 191 T CB 1.296 70.147 68.868 -0.028 0.000 0.992 191 T HN 0.489 nan 8.240 nan 0.000 0.454 192 I N 1.922 122.459 120.570 -0.056 0.000 2.439 192 I HA 0.575 4.745 4.170 0.000 0.000 0.283 192 I C 0.344 176.397 176.117 -0.106 0.000 1.023 192 I CA -0.798 60.453 61.300 -0.082 0.000 1.100 192 I CB 1.790 39.741 38.000 -0.083 0.000 1.238 192 I HN 0.978 nan 8.210 nan 0.000 0.445 193 G N 7.247 115.964 108.800 -0.137 0.000 2.544 193 G HA2 0.742 4.702 3.960 0.000 0.000 0.313 193 G HA3 0.742 4.702 3.960 0.000 0.000 0.313 193 G C -0.886 173.861 174.900 -0.255 0.000 1.316 193 G CA -0.390 44.600 45.100 -0.182 0.000 0.944 193 G HN 0.452 nan 8.290 nan 0.000 0.489 194 I N 1.879 122.222 120.570 -0.380 0.000 2.354 194 I HA 0.518 4.688 4.170 0.000 0.000 0.292 194 I C 0.383 175.901 176.117 -0.999 0.000 0.989 194 I CA -0.266 60.679 61.300 -0.592 0.000 1.188 194 I CB 1.885 39.500 38.000 -0.642 0.000 1.342 194 I HN 0.469 nan 8.210 nan 0.000 0.457 195 S N 3.282 118.535 115.700 -0.746 0.000 2.851 195 S HA 0.967 5.437 4.470 0.000 0.000 0.313 195 S C -0.343 174.138 174.600 -0.198 0.000 1.163 195 S CA 0.164 57.961 58.200 -0.672 0.000 0.850 195 S CB 1.748 64.772 63.200 -0.293 0.000 1.245 195 S HN 1.141 nan 8.310 nan 0.000 0.558 196 G N 1.322 110.191 108.800 0.116 0.000 2.566 196 G HA2 -0.001 3.959 3.960 0.000 0.000 0.599 196 G HA3 -0.001 3.959 3.960 0.000 0.000 0.599 196 G C -3.403 171.699 174.900 0.337 0.000 1.292 196 G CA -0.609 44.597 45.100 0.177 0.000 0.922 196 G HN 0.675 nan 8.290 nan 0.000 0.514 197 P HA 0.345 nan 4.420 nan 0.000 0.274 197 P C 0.281 177.666 177.300 0.142 0.000 1.231 197 P CA -0.279 62.899 63.100 0.130 0.000 0.790 197 P CB 0.573 32.312 31.700 0.066 0.000 0.951 198 D N 1.080 121.502 120.400 0.037 0.000 2.158 198 D HA -0.170 4.470 4.640 0.000 0.000 0.197 198 D C 1.192 177.503 176.300 0.019 0.000 0.995 198 D CA 1.559 55.555 54.000 -0.006 0.000 0.846 198 D CB -0.539 40.206 40.800 -0.091 0.000 0.941 198 D HN 0.520 nan 8.370 nan 0.000 0.456 199 N N -0.597 118.110 118.700 0.012 0.000 2.383 199 N HA 0.100 4.840 4.740 0.000 0.000 0.192 199 N C 0.756 176.273 175.510 0.012 0.000 1.141 199 N CA 0.477 53.526 53.050 -0.002 0.000 0.851 199 N CB 0.425 38.907 38.487 -0.009 0.000 0.976 199 N HN 0.094 nan 8.380 nan 0.000 0.465 200 G N -1.353 107.471 108.800 0.041 0.000 5.648 200 G HA2 0.471 4.431 3.960 0.000 0.000 0.192 200 G HA3 0.471 4.431 3.960 0.000 0.000 0.192 200 G C -0.240 174.697 174.900 0.063 0.000 0.694 200 G CA -0.092 45.032 45.100 0.041 0.000 0.654 200 G HN 0.485 nan 8.290 nan 0.000 0.324 201 A N -0.039 122.844 122.820 0.105 0.000 2.507 201 A HA 0.619 4.939 4.320 0.000 0.000 0.235 201 A C 0.381 177.968 177.584 0.004 0.000 1.070 201 A CA 0.442 52.543 52.037 0.106 0.000 0.768 201 A CB 1.141 20.280 19.000 0.231 0.000 1.011 201 A HN 1.579 nan 8.150 nan 0.000 0.502 202 V N 0.862 120.738 119.914 -0.064 0.000 2.638 202 V HA 0.733 4.853 4.120 0.000 0.000 0.306 202 V C 0.088 176.096 176.094 -0.143 0.000 1.052 202 V CA -0.131 62.127 62.300 -0.070 0.000 0.885 202 V CB 1.480 33.281 31.823 -0.038 0.000 0.999 202 V HN 1.693 nan 8.190 nan 0.000 0.424 203 A N 6.036 128.779 122.820 -0.129 0.000 2.309 203 A HA 0.703 5.023 4.320 0.000 0.000 0.290 203 A C -0.326 177.180 177.584 -0.131 0.000 1.206 203 A CA -0.362 51.578 52.037 -0.162 0.000 0.850 203 A CB 0.681 19.577 19.000 -0.174 0.000 1.118 203 A HN 1.259 nan 8.150 nan 0.000 0.523 204 V N 4.913 124.751 119.914 -0.126 0.000 2.383 204 V HA 0.256 4.376 4.120 0.000 0.000 0.275 204 V C 0.047 176.093 176.094 -0.081 0.000 1.036 204 V CA -0.218 62.029 62.300 -0.088 0.000 0.889 204 V CB 0.846 32.627 31.823 -0.070 0.000 0.985 204 V HN 0.706 nan 8.190 nan 0.000 0.459 205 L N 5.605 126.791 121.223 -0.063 0.000 2.289 205 L HA 0.608 4.948 4.340 0.000 0.000 0.285 205 L C -0.034 176.838 176.870 0.003 0.000 1.049 205 L CA -0.555 54.261 54.840 -0.041 0.000 0.804 205 L CB 1.165 43.193 42.059 -0.053 0.000 1.195 205 L HN 0.559 nan 8.230 nan 0.000 0.428 206 K N 3.126 123.545 120.400 0.032 0.000 2.324 206 K HA 0.417 4.737 4.320 0.000 0.000 0.253 206 K C -1.554 175.137 176.600 0.152 0.000 0.932 206 K CA -0.706 55.625 56.287 0.073 0.000 0.799 206 K CB 2.746 35.273 32.500 0.044 0.000 1.154 206 K HN 0.383 nan 8.250 nan 0.000 0.425 207 Y N 2.818 123.127 120.300 0.015 0.000 2.334 207 Y HA 0.088 4.638 4.550 0.000 0.000 0.336 207 Y C 0.259 176.184 175.900 0.042 0.000 0.960 207 Y CA -0.255 57.857 58.100 0.020 0.000 1.164 207 Y CB 0.829 39.283 38.460 -0.010 0.000 1.155 207 Y HN 0.828 nan 8.280 nan 0.000 0.478 208 N N 4.097 122.680 118.700 -0.194 0.000 2.725 208 N HA -0.214 4.526 4.740 0.000 0.000 0.249 208 N C 0.710 176.234 175.510 0.023 0.000 1.103 208 N CA 1.679 54.672 53.050 -0.095 0.000 0.707 208 N CB -1.186 37.216 38.487 -0.142 0.000 1.043 208 N HN 1.314 nan 8.380 nan 0.000 0.553 209 G N -1.146 107.684 108.800 0.049 0.000 2.205 209 G HA2 -0.307 3.653 3.960 0.000 0.000 0.261 209 G HA3 -0.307 3.653 3.960 0.000 0.000 0.261 209 G C 0.309 175.248 174.900 0.065 0.000 0.980 209 G CA 0.504 45.638 45.100 0.057 0.000 0.632 209 G HN 1.143 nan 8.290 nan 0.000 0.533 210 I N -0.434 120.179 120.570 0.072 0.000 2.359 210 I HA 0.687 4.857 4.170 0.000 0.000 0.294 210 I C 0.646 176.805 176.117 0.070 0.000 0.987 210 I CA -1.367 59.974 61.300 0.068 0.000 1.225 210 I CB 1.108 39.147 38.000 0.066 0.000 1.366 210 I HN 0.026 nan 8.210 nan 0.000 0.466 211 I N 5.906 126.506 120.570 0.049 0.000 2.683 211 I HA -0.035 4.135 4.170 0.000 0.000 0.286 211 I C 1.268 177.403 176.117 0.031 0.000 1.175 211 I CA 0.516 61.837 61.300 0.034 0.000 1.429 211 I CB 1.032 39.043 38.000 0.020 0.000 1.371 211 I HN 0.833 nan 8.210 nan 0.000 0.569 212 T N -0.549 114.019 114.554 0.023 0.000 2.986 212 T HA 0.274 4.624 4.350 0.000 0.000 0.264 212 T C 0.031 174.718 174.700 -0.021 0.000 0.964 212 T CA -0.299 61.805 62.100 0.005 0.000 0.895 212 T CB 0.484 69.356 68.868 0.007 0.000 1.163 212 T HN 0.614 nan 8.240 nan 0.000 0.517 213 D N -0.836 119.550 120.400 -0.024 0.000 2.808 213 D HA 0.447 5.087 4.640 0.000 0.000 0.294 213 D C -1.766 174.506 176.300 -0.046 0.000 1.278 213 D CA -0.102 53.876 54.000 -0.037 0.000 0.756 213 D CB 1.669 42.438 40.800 -0.052 0.000 1.271 213 D HN -0.015 nan 8.370 nan 0.000 0.425 214 T N 0.722 115.246 114.554 -0.050 0.000 2.923 214 T HA 0.697 5.047 4.350 0.000 0.000 0.311 214 T C -0.980 173.685 174.700 -0.058 0.000 1.183 214 T CA -0.372 61.696 62.100 -0.054 0.000 1.020 214 T CB 0.925 69.775 68.868 -0.031 0.000 1.165 214 T HN 0.252 nan 8.240 nan 0.000 0.482 215 I N 3.504 124.032 120.570 -0.070 0.000 2.500 215 I HA 0.348 4.518 4.170 0.000 0.000 0.286 215 I C -0.287 175.844 176.117 0.025 0.000 1.063 215 I CA -0.999 60.276 61.300 -0.042 0.000 1.062 215 I CB 1.947 39.839 38.000 -0.180 0.000 1.223 215 I HN 0.482 nan 8.210 nan 0.000 0.435 216 K N 3.717 124.170 120.400 0.088 0.000 2.143 216 K HA 0.467 4.787 4.320 0.000 0.000 0.272 216 K C 0.183 176.903 176.600 0.199 0.000 1.001 216 K CA -0.592 55.757 56.287 0.102 0.000 0.915 216 K CB 1.647 34.198 32.500 0.085 0.000 1.047 216 K HN 0.421 nan 8.250 nan 0.000 0.458 217 S N 2.139 117.901 115.700 0.103 0.000 2.673 217 S HA -0.097 4.373 4.470 0.000 0.000 0.308 217 S C 0.206 174.860 174.600 0.089 0.000 1.246 217 S CA -0.252 57.951 58.200 0.004 0.000 1.077 217 S CB -0.127 63.039 63.200 -0.056 0.000 0.814 217 S HN 0.834 nan 8.310 nan 0.000 0.503 218 W N 5.536 126.855 121.300 0.032 0.000 3.220 218 W HA 0.509 5.169 4.660 0.000 0.000 0.328 218 W C 1.049 177.568 176.519 0.001 0.000 1.205 218 W CA -0.649 56.707 57.345 0.018 0.000 1.773 218 W CB 0.253 29.727 29.460 0.023 0.000 1.086 218 W HN 0.499 nan 8.180 nan 0.000 0.622 219 R N 1.057 121.324 120.500 -0.390 0.000 2.549 219 R HA 0.067 4.407 4.340 0.000 0.000 0.344 219 R C 0.065 176.258 176.300 -0.179 0.000 0.979 219 R CA -0.023 55.922 56.100 -0.257 0.000 1.140 219 R CB -0.714 29.360 30.300 -0.377 0.000 1.377 219 R HN 0.112 nan 8.270 nan 0.000 0.541 220 N N 1.651 120.261 118.700 -0.151 0.000 2.708 220 N HA -0.214 4.526 4.740 0.000 0.000 0.249 220 N C -0.468 174.987 175.510 -0.092 0.000 1.097 220 N CA 0.955 53.953 53.050 -0.087 0.000 0.710 220 N CB -1.286 37.173 38.487 -0.047 0.000 1.032 220 N HN 0.236 nan 8.380 nan 0.000 0.551 221 N N 0.697 119.316 118.700 -0.135 0.000 2.752 221 N HA 0.301 5.041 4.740 0.000 0.000 0.260 221 N C -0.279 175.178 175.510 -0.088 0.000 1.562 221 N CA -0.391 52.595 53.050 -0.107 0.000 0.788 221 N CB -0.232 38.185 38.487 -0.116 0.000 1.192 221 N HN 0.276 nan 8.380 nan 0.000 0.503 222 I N 0.355 120.905 120.570 -0.032 0.000 7.004 222 I HA -0.318 3.852 4.170 0.000 0.000 0.126 222 I C -0.124 176.049 176.117 0.094 0.000 1.826 222 I CA -0.095 61.236 61.300 0.051 0.000 2.066 222 I CB -0.953 37.034 38.000 -0.023 0.000 3.565 222 I HN 0.300 nan 8.210 nan 0.000 0.178 223 L N 5.456 126.712 121.223 0.056 0.000 2.640 223 L HA 0.119 4.459 4.340 0.000 0.000 0.280 223 L C 0.890 177.854 176.870 0.157 0.000 1.229 223 L CA 1.150 55.986 54.840 -0.006 0.000 0.919 223 L CB 0.107 42.139 42.059 -0.045 0.000 1.168 223 L HN 0.574 nan 8.230 nan 0.000 0.496 224 R N 2.390 122.965 120.500 0.125 0.000 2.716 224 R HA 0.718 5.058 4.340 0.000 0.000 0.271 224 R C -0.955 175.437 176.300 0.153 0.000 1.028 224 R CA -0.679 55.535 56.100 0.190 0.000 0.883 224 R CB 1.427 31.882 30.300 0.259 0.000 1.250 224 R HN 0.538 nan 8.270 nan 0.000 0.465 225 T N -1.355 113.283 114.554 0.141 0.000 2.565 225 T HA 0.176 4.526 4.350 0.000 0.000 0.266 225 T C 0.396 175.166 174.700 0.116 0.000 0.905 225 T CA -0.351 61.821 62.100 0.120 0.000 1.122 225 T CB 1.402 70.304 68.868 0.056 0.000 1.437 225 T HN 0.649 nan 8.240 nan 0.000 0.506 226 Q N 0.232 120.074 119.800 0.069 0.000 2.119 226 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 226 Q C -0.125 175.912 176.000 0.062 0.000 0.972 226 Q CA 1.288 57.125 55.803 0.056 0.000 0.847 226 Q CB 0.015 28.755 28.738 0.003 0.000 0.903 226 Q HN 0.627 nan 8.270 nan 0.000 0.433 227 E N 0.104 120.310 120.200 0.010 0.000 2.586 227 E HA -0.190 4.160 4.350 0.000 0.000 0.259 227 E C -0.387 176.179 176.600 -0.057 0.000 1.107 227 E CA 1.188 57.635 56.400 0.078 0.000 0.754 227 E CB -2.228 27.687 29.700 0.357 0.000 1.335 227 E HN 0.439 nan 8.360 nan 0.000 0.411 228 S N -1.485 113.904 115.700 -0.518 0.000 2.636 228 S HA 0.415 4.885 4.470 0.000 0.000 0.268 228 S C -0.582 173.578 174.600 -0.733 0.000 1.159 228 S CA -0.565 57.289 58.200 -0.576 0.000 0.815 228 S CB 1.717 65.078 63.200 0.269 0.000 1.130 228 S HN 0.235 nan 8.310 nan 0.000 0.471 229 E N 0.488 120.582 120.200 -0.176 0.000 2.384 229 E HA 0.401 4.751 4.350 0.000 0.000 0.266 229 E C 0.732 177.391 176.600 0.098 0.000 1.012 229 E CA -0.740 55.699 56.400 0.065 0.000 0.901 229 E CB -0.101 29.829 29.700 0.384 0.000 0.967 229 E HN 0.820 nan 8.360 nan 0.000 0.435 230 c N 2.005 120.666 118.600 0.102 0.000 2.711 230 c HA 0.719 5.289 4.570 0.000 0.000 0.306 230 c C 0.613 174.838 174.090 0.226 0.000 1.479 230 c CA -0.420 56.006 56.329 0.162 0.000 2.271 230 c CB -0.305 42.292 42.510 0.145 0.000 2.155 230 c HN 0.844 nan 8.230 nan 0.000 0.674 231 A N -0.708 122.274 122.820 0.268 0.000 2.343 231 A HA 0.675 4.995 4.320 0.000 0.000 0.316 231 A C -0.731 177.059 177.584 0.343 0.000 1.104 231 A CA -0.317 51.888 52.037 0.280 0.000 0.768 231 A CB 0.585 19.718 19.000 0.221 0.000 1.213 231 A HN 1.047 nan 8.150 nan 0.000 0.456 232 c N 1.628 120.388 118.600 0.268 0.000 2.417 232 c HA 0.793 5.363 4.570 0.000 0.000 0.324 232 c C -0.220 174.011 174.090 0.235 0.000 1.240 232 c CA -0.431 56.045 56.329 0.246 0.000 1.632 232 c CB 0.923 43.526 42.510 0.154 0.000 2.241 232 c HN 0.662 nan 8.230 nan 0.000 0.499 233 V N 3.622 123.704 119.914 0.279 0.000 2.668 233 V HA 0.456 4.576 4.120 0.000 0.000 0.304 233 V C 0.109 176.309 176.094 0.175 0.000 1.071 233 V CA -0.427 61.999 62.300 0.210 0.000 0.894 233 V CB 1.675 33.627 31.823 0.215 0.000 1.008 233 V HN 0.960 nan 8.190 nan 0.000 0.425 234 N N 3.487 122.251 118.700 0.107 0.000 2.721 234 N HA -0.201 4.539 4.740 0.000 0.000 0.249 234 N C 1.013 176.559 175.510 0.060 0.000 1.072 234 N CA 1.970 55.066 53.050 0.076 0.000 0.710 234 N CB -1.002 37.534 38.487 0.082 0.000 0.993 234 N HN 1.982 nan 8.380 nan 0.000 0.547 235 G N -2.830 106.000 108.800 0.050 0.000 2.159 235 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 235 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 235 G C -0.052 174.835 174.900 -0.020 0.000 0.977 235 G CA 0.515 45.623 45.100 0.014 0.000 0.652 235 G HN 0.810 nan 8.290 nan 0.000 0.531 236 S N -0.882 114.815 115.700 -0.005 0.000 2.503 236 S HA 0.724 5.194 4.470 0.000 0.000 0.301 236 S C -0.023 174.431 174.600 -0.244 0.000 1.087 236 S CA -0.390 57.710 58.200 -0.168 0.000 1.042 236 S CB 2.383 65.478 63.200 -0.176 0.000 1.043 236 S HN 0.571 nan 8.310 nan 0.000 0.489 237 c N 2.457 120.795 118.600 -0.436 0.000 2.561 237 c HA 0.790 5.360 4.570 0.000 0.000 0.319 237 c C -0.993 172.797 174.090 -0.500 0.000 1.198 237 c CA -0.777 55.401 56.329 -0.253 0.000 1.665 237 c CB 0.123 42.605 42.510 -0.047 0.000 2.258 237 c HN 0.832 nan 8.230 nan 0.000 0.493 238 F N 0.799 120.848 119.950 0.166 0.000 2.556 238 F HA 0.691 5.218 4.527 0.000 0.000 0.314 238 F C 0.382 176.314 175.800 0.219 0.000 1.106 238 F CA -0.372 57.762 58.000 0.223 0.000 0.911 238 F CB 2.052 41.293 39.000 0.401 0.000 1.190 238 F HN 0.525 nan 8.300 nan 0.000 0.448 239 T N 1.293 116.067 114.554 0.367 0.000 2.812 239 T HA 0.825 5.175 4.350 0.000 0.000 0.294 239 T C -1.896 172.988 174.700 0.307 0.000 1.159 239 T CA -0.522 61.751 62.100 0.288 0.000 1.008 239 T CB 1.683 70.655 68.868 0.173 0.000 1.289 239 T HN 0.352 nan 8.240 nan 0.000 0.514 240 V N 2.767 122.836 119.914 0.259 0.000 2.709 240 V HA 0.660 4.780 4.120 0.000 0.000 0.308 240 V C -0.513 175.750 176.094 0.281 0.000 1.062 240 V CA -0.694 61.751 62.300 0.243 0.000 0.901 240 V CB 1.787 33.710 31.823 0.167 0.000 1.003 240 V HN 0.849 nan 8.190 nan 0.000 0.425 241 M N 2.454 122.288 119.600 0.390 0.000 2.572 241 M HA 0.615 5.095 4.480 0.000 0.000 0.299 241 M C -0.790 175.780 176.300 0.451 0.000 1.205 241 M CA -0.443 55.104 55.300 0.411 0.000 0.876 241 M CB 2.849 35.758 32.600 0.514 0.000 1.728 241 M HN 0.566 nan 8.290 nan 0.000 0.458 242 T N 0.390 115.128 114.554 0.307 0.000 2.893 242 T HA 0.516 4.866 4.350 0.000 0.000 0.291 242 T C -1.592 173.071 174.700 -0.061 0.000 1.028 242 T CA -0.561 61.674 62.100 0.225 0.000 0.995 242 T CB 1.826 70.844 68.868 0.250 0.000 1.051 242 T HN 0.542 nan 8.240 nan 0.000 0.470 243 D N 0.288 120.518 120.400 -0.283 0.000 2.936 243 D HA 0.642 5.282 4.640 0.000 0.000 0.238 243 D C -0.048 176.038 176.300 -0.356 0.000 1.248 243 D CA 0.393 54.084 54.000 -0.516 0.000 0.903 243 D CB 1.701 41.720 40.800 -1.301 0.000 1.544 243 D HN 0.962 nan 8.370 nan 0.000 0.543 244 G N 2.772 111.435 108.800 -0.228 0.000 2.334 244 G HA2 0.070 4.030 3.960 0.000 0.000 0.315 244 G HA3 0.070 4.030 3.960 0.000 0.000 0.315 244 G C -3.037 171.817 174.900 -0.076 0.000 1.284 244 G CA -0.978 44.025 45.100 -0.162 0.000 0.985 244 G HN 0.383 nan 8.290 nan 0.000 0.504 245 P HA 0.273 nan 4.420 nan 0.000 0.271 245 P C 0.943 178.276 177.300 0.054 0.000 1.216 245 P CA 0.436 63.505 63.100 -0.053 0.000 0.776 245 P CB 1.224 32.842 31.700 -0.135 0.000 0.881 246 S N 0.673 116.407 115.700 0.057 0.000 2.603 246 S HA -0.031 4.439 4.470 0.000 0.000 0.220 246 S C 1.260 175.793 174.600 -0.113 0.000 0.967 246 S CA 0.464 58.732 58.200 0.114 0.000 0.920 246 S CB -0.741 62.536 63.200 0.129 0.000 0.773 246 S HN 0.332 nan 8.310 nan 0.000 0.529 247 N N 1.336 119.938 118.700 -0.164 0.000 2.236 247 N HA 0.349 5.089 4.740 0.000 0.000 0.196 247 N C 0.452 175.628 175.510 -0.555 0.000 1.114 247 N CA 0.609 53.528 53.050 -0.220 0.000 0.859 247 N CB 0.906 39.309 38.487 -0.139 0.000 0.982 247 N HN 0.609 nan 8.380 nan 0.000 0.493 248 G N -1.209 107.043 108.800 -0.915 0.000 2.500 248 G HA2 0.107 4.067 3.960 0.000 0.000 0.299 248 G HA3 0.107 4.067 3.960 0.000 0.000 0.299 248 G C -1.598 172.459 174.900 -1.404 0.000 1.242 248 G CA -0.587 43.421 45.100 -1.820 0.000 0.859 248 G HN -0.073 nan 8.290 nan 0.000 0.481 249 Q N 0.432 119.498 119.800 -1.224 0.000 2.286 249 Q HA 0.498 4.838 4.340 0.000 0.000 0.290 249 Q C 0.307 176.189 176.000 -0.195 0.000 1.049 249 Q CA 0.705 56.262 55.803 -0.409 0.000 0.923 249 Q CB 1.118 29.764 28.738 -0.153 0.000 1.183 249 Q HN 0.903 nan 8.270 nan 0.000 0.383 250 A N 2.367 125.124 122.820 -0.105 0.000 2.486 250 A HA 0.679 4.999 4.320 0.000 0.000 0.277 250 A C -0.837 176.273 177.584 -0.789 0.000 1.282 250 A CA -0.475 51.370 52.037 -0.321 0.000 0.784 250 A CB 1.706 20.602 19.000 -0.172 0.000 1.350 250 A HN 0.556 nan 8.150 nan 0.000 0.454 251 S N -0.876 114.417 115.700 -0.679 0.000 2.454 251 S HA 0.722 5.192 4.470 0.000 0.000 0.306 251 S C -1.717 172.617 174.600 -0.442 0.000 1.100 251 S CA -0.329 57.555 58.200 -0.526 0.000 1.087 251 S CB 0.171 63.413 63.200 0.070 0.000 1.019 251 S HN 0.443 nan 8.310 nan 0.000 0.480 252 Y N 2.785 123.192 120.300 0.179 0.000 2.361 252 Y HA 0.559 5.109 4.550 0.000 0.000 0.337 252 Y C 0.218 176.097 175.900 -0.034 0.000 0.965 252 Y CA -0.996 57.166 58.100 0.104 0.000 1.091 252 Y CB 1.560 40.016 38.460 -0.007 0.000 1.182 252 Y HN 0.390 nan 8.280 nan 0.000 0.450 253 K N 3.942 124.406 120.400 0.106 0.000 2.316 253 K HA 0.631 4.951 4.320 0.000 0.000 0.251 253 K C -1.179 175.223 176.600 -0.331 0.000 0.934 253 K CA -0.799 55.307 56.287 -0.300 0.000 0.802 253 K CB 2.723 34.819 32.500 -0.673 0.000 1.171 253 K HN 0.612 nan 8.250 nan 0.000 0.426 254 I N 2.789 123.025 120.570 -0.556 0.000 2.359 254 I HA 0.332 4.502 4.170 0.000 0.000 0.294 254 I C -0.756 175.002 176.117 -0.598 0.000 0.987 254 I CA -0.641 60.370 61.300 -0.482 0.000 1.225 254 I CB 0.599 38.163 38.000 -0.727 0.000 1.366 254 I HN 0.334 nan 8.210 nan 0.000 0.466 255 F N 4.916 124.795 119.950 -0.119 0.000 2.495 255 F HA 0.462 4.989 4.527 0.000 0.000 0.327 255 F C 0.156 175.920 175.800 -0.060 0.000 1.103 255 F CA -0.769 57.174 58.000 -0.094 0.000 0.949 255 F CB 1.622 40.579 39.000 -0.073 0.000 1.142 255 F HN 0.294 nan 8.300 nan 0.000 0.457 256 K N 5.558 125.983 120.400 0.043 0.000 2.235 256 K HA 0.727 5.047 4.320 0.000 0.000 0.266 256 K C -1.114 175.372 176.600 -0.189 0.000 0.980 256 K CA -0.586 55.583 56.287 -0.197 0.000 0.849 256 K CB 0.957 33.404 32.500 -0.088 0.000 1.098 256 K HN 0.812 nan 8.250 nan 0.000 0.445 257 M N 1.677 121.093 119.600 -0.308 0.000 2.501 257 M HA 0.487 4.967 4.480 0.000 0.000 0.293 257 M C -1.444 174.718 176.300 -0.231 0.000 1.192 257 M CA -0.864 54.318 55.300 -0.197 0.000 0.886 257 M CB 2.287 34.812 32.600 -0.125 0.000 1.710 257 M HN 0.452 nan 8.290 nan 0.000 0.457 258 E N 0.960 121.041 120.200 -0.199 0.000 2.256 258 E HA 0.395 4.745 4.350 0.000 0.000 0.268 258 E C -1.191 175.213 176.600 -0.326 0.000 0.877 258 E CA -0.938 55.328 56.400 -0.223 0.000 0.757 258 E CB 2.275 31.871 29.700 -0.173 0.000 1.183 258 E HN 0.707 nan 8.360 nan 0.000 0.418 259 K N 1.321 121.392 120.400 -0.548 0.000 3.012 259 K HA -0.296 4.024 4.320 0.000 0.000 0.259 259 K C 0.656 176.793 176.600 -0.771 0.000 0.989 259 K CA 0.652 56.224 56.287 -1.190 0.000 0.728 259 K CB -1.539 30.473 32.500 -0.814 0.000 1.260 259 K HN 1.099 nan 8.250 nan 0.000 0.480 260 G N 0.242 108.822 108.800 -0.366 0.000 2.162 260 G HA2 -0.379 3.581 3.960 0.000 0.000 0.260 260 G HA3 -0.379 3.581 3.960 0.000 0.000 0.260 260 G C -0.081 174.755 174.900 -0.106 0.000 0.976 260 G CA 0.809 45.849 45.100 -0.100 0.000 0.655 260 G HN 0.416 nan 8.290 nan 0.000 0.533 261 K N 0.529 120.840 120.400 -0.148 0.000 2.244 261 K HA 0.599 4.919 4.320 0.000 0.000 0.260 261 K C 0.454 177.000 176.600 -0.090 0.000 0.951 261 K CA -0.823 55.401 56.287 -0.105 0.000 0.826 261 K CB 1.603 34.042 32.500 -0.102 0.000 1.108 261 K HN 0.007 nan 8.250 nan 0.000 0.433 262 V N 5.482 125.362 119.914 -0.056 0.000 2.485 262 V HA -0.035 4.085 4.120 0.000 0.000 0.287 262 V C 1.124 177.202 176.094 -0.027 0.000 1.022 262 V CA 0.086 62.377 62.300 -0.015 0.000 1.067 262 V CB 0.775 32.630 31.823 0.053 0.000 0.967 262 V HN 0.752 nan 8.190 nan 0.000 0.479 263 V N 1.788 121.677 119.914 -0.042 0.000 3.605 263 V HA 0.492 4.612 4.120 0.000 0.000 0.284 263 V C 0.357 176.430 176.094 -0.035 0.000 1.386 263 V CA 0.381 62.654 62.300 -0.045 0.000 1.053 263 V CB -0.238 31.548 31.823 -0.061 0.000 0.857 263 V HN 0.802 nan 8.190 nan 0.000 0.436 264 K N 0.548 120.928 120.400 -0.032 0.000 2.598 264 K HA 0.579 4.899 4.320 0.000 0.000 0.271 264 K C -1.269 175.272 176.600 -0.098 0.000 0.947 264 K CA 0.403 56.658 56.287 -0.053 0.000 0.854 264 K CB 2.146 34.626 32.500 -0.035 0.000 1.401 264 K HN 0.471 nan 8.250 nan 0.000 0.415 265 S N 0.644 116.229 115.700 -0.192 0.000 2.579 265 S HA 0.788 5.258 4.470 0.000 0.000 0.272 265 S C -1.511 172.853 174.600 -0.394 0.000 1.141 265 S CA -0.699 57.251 58.200 -0.416 0.000 0.843 265 S CB 2.072 64.880 63.200 -0.653 0.000 1.122 265 S HN 0.263 nan 8.310 nan 0.000 0.468 266 V N 1.399 121.014 119.914 -0.498 0.000 2.733 266 V HA 0.485 4.605 4.120 0.000 0.000 0.306 266 V C -0.593 175.232 176.094 -0.449 0.000 1.084 266 V CA -0.602 61.474 62.300 -0.373 0.000 0.905 266 V CB 1.733 33.402 31.823 -0.256 0.000 1.010 266 V HN 1.040 nan 8.190 nan 0.000 0.424 267 E N 4.390 124.380 120.200 -0.350 0.000 2.259 267 E HA 0.418 4.768 4.350 0.000 0.000 0.281 267 E C -0.696 175.757 176.600 -0.245 0.000 1.037 267 E CA -0.522 55.697 56.400 -0.300 0.000 0.854 267 E CB 0.868 30.427 29.700 -0.234 0.000 1.051 267 E HN 0.583 nan 8.360 nan 0.000 0.409 268 L N 3.995 125.044 121.223 -0.290 0.000 2.455 268 L HA 0.033 4.373 4.340 0.000 0.000 0.272 268 L C 0.401 177.265 176.870 -0.010 0.000 1.174 268 L CA 0.036 54.672 54.840 -0.340 0.000 0.869 268 L CB 0.272 42.127 42.059 -0.341 0.000 1.130 268 L HN 0.620 nan 8.230 nan 0.000 0.474 269 D N 3.664 124.140 120.400 0.127 0.000 2.517 269 D HA 0.342 4.982 4.640 0.000 0.000 0.220 269 D C -0.114 176.242 176.300 0.092 0.000 1.158 269 D CA -0.039 54.035 54.000 0.123 0.000 0.992 269 D CB 0.630 41.505 40.800 0.124 0.000 1.058 269 D HN 0.539 nan 8.370 nan 0.000 0.516 270 A N 4.587 127.477 122.820 0.117 0.000 3.297 270 A HA 0.363 4.683 4.320 0.000 0.000 0.304 270 A C -2.501 175.177 177.584 0.156 0.000 0.963 270 A CA -1.106 50.942 52.037 0.018 0.000 0.935 270 A CB 0.441 19.546 19.000 0.175 0.000 1.093 270 A HN 0.305 nan 8.150 nan 0.000 0.480 271 P HA 0.031 nan 4.420 nan 0.000 0.265 271 P C 0.370 177.848 177.300 0.297 0.000 1.193 271 P CA 0.760 63.989 63.100 0.216 0.000 0.765 271 P CB 0.818 32.596 31.700 0.130 0.000 0.823 272 N N 0.217 119.206 118.700 0.482 0.000 2.967 272 N HA -0.196 4.544 4.740 0.000 0.000 0.218 272 N C -0.682 175.221 175.510 0.655 0.000 0.870 272 N CA 1.308 54.659 53.050 0.501 0.000 1.030 272 N CB -1.717 36.935 38.487 0.274 0.000 1.027 272 N HN 0.330 nan 8.380 nan 0.000 0.603 273 Y N 0.246 120.786 120.300 0.400 0.000 2.326 273 Y HA 0.573 5.123 4.550 0.000 0.000 0.324 273 Y C 0.644 176.768 175.900 0.373 0.000 1.291 273 Y CA -0.426 57.872 58.100 0.329 0.000 1.348 273 Y CB 0.903 39.472 38.460 0.182 0.000 1.294 273 Y HN 0.186 nan 8.280 nan 0.000 0.525 274 H N 0.479 119.584 119.070 0.058 0.000 3.017 274 H HA 0.420 4.976 4.556 0.000 0.000 0.340 274 H C -2.074 172.957 175.328 -0.495 0.000 1.014 274 H CA -0.545 55.475 56.048 -0.046 0.000 1.341 274 H CB 0.549 30.503 29.762 0.321 0.000 1.739 274 H HN 0.510 nan 8.280 nan 0.000 0.506 275 Y N 2.882 122.669 120.300 -0.855 0.000 2.335 275 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 275 Y C 0.004 175.792 175.900 -0.187 0.000 0.977 275 Y CA -0.582 57.243 58.100 -0.459 0.000 1.114 275 Y CB 2.018 40.159 38.460 -0.532 0.000 1.182 275 Y HN 0.623 nan 8.280 nan 0.000 0.463 276 E N 0.891 121.170 120.200 0.132 0.000 2.366 276 E HA 0.330 4.680 4.350 0.000 0.000 0.278 276 E C -1.273 175.402 176.600 0.125 0.000 0.923 276 E CA -0.815 55.685 56.400 0.166 0.000 0.761 276 E CB 1.345 31.177 29.700 0.219 0.000 1.231 276 E HN 0.631 nan 8.360 nan 0.000 0.443 277 E N 0.572 120.850 120.200 0.132 0.000 2.210 277 E HA -0.248 4.102 4.350 0.000 0.000 0.201 277 E C -0.918 175.736 176.600 0.090 0.000 1.339 277 E CA 0.144 56.604 56.400 0.100 0.000 0.699 277 E CB -1.519 28.198 29.700 0.028 0.000 1.126 277 E HN 0.351 nan 8.360 nan 0.000 0.355 278 c N 1.269 119.944 118.600 0.124 0.000 2.653 278 c HA 0.145 4.715 4.570 0.000 0.000 0.421 278 c C 1.162 175.329 174.090 0.130 0.000 1.334 278 c CA -0.232 56.179 56.329 0.137 0.000 1.885 278 c CB 0.461 43.069 42.510 0.163 0.000 2.645 278 c HN 0.386 nan 8.230 nan 0.000 0.601 279 S N 2.356 118.137 115.700 0.136 0.000 2.423 279 S HA 0.358 4.828 4.470 0.000 0.000 0.317 279 S C -0.287 174.416 174.600 0.172 0.000 1.065 279 S CA -0.457 57.835 58.200 0.153 0.000 1.111 279 S CB 0.178 63.465 63.200 0.145 0.000 0.968 279 S HN 0.824 nan 8.310 nan 0.000 0.474 280 c N 3.879 122.583 118.600 0.173 0.000 2.411 280 c HA 0.832 5.402 4.570 0.000 0.000 0.330 280 c C -0.427 173.783 174.090 0.200 0.000 1.224 280 c CA -1.053 55.343 56.329 0.111 0.000 1.770 280 c CB -0.411 42.163 42.510 0.107 0.000 2.297 280 c HN 0.928 nan 8.230 nan 0.000 0.507 281 Y N 0.728 121.073 120.300 0.075 0.000 2.544 281 Y HA 0.742 5.292 4.550 0.000 0.000 0.342 281 Y C -3.191 172.728 175.900 0.032 0.000 1.062 281 Y CA -3.009 55.158 58.100 0.113 0.000 1.023 281 Y CB 0.701 39.290 38.460 0.215 0.000 1.308 281 Y HN 0.427 nan 8.280 nan 0.000 0.457 282 P HA 0.270 nan 4.420 nan 0.000 0.278 282 P C -1.160 176.226 177.300 0.143 0.000 1.238 282 P CA -0.219 62.921 63.100 0.067 0.000 0.794 282 P CB 1.081 32.847 31.700 0.110 0.000 0.955 283 N N 1.597 120.305 118.700 0.014 0.000 2.655 283 N HA 0.351 5.091 4.740 0.000 0.000 0.277 283 N C -0.671 174.816 175.510 -0.039 0.000 1.177 283 N CA 0.070 53.138 53.050 0.030 0.000 0.882 283 N CB 0.461 38.998 38.487 0.083 0.000 1.481 283 N HN 0.511 nan 8.380 nan 0.000 0.547 284 A N 2.294 125.102 122.820 -0.021 0.000 2.791 284 A HA 0.088 4.408 4.320 0.000 0.000 0.292 284 A C 1.374 178.936 177.584 -0.036 0.000 1.487 284 A CA 1.899 53.919 52.037 -0.028 0.000 0.760 284 A CB -2.075 16.901 19.000 -0.040 0.000 1.031 284 A HN 2.115 nan 8.150 nan 0.000 0.503 285 G N -2.197 106.585 108.800 -0.029 0.000 2.143 285 G HA2 -0.158 3.802 3.960 0.000 0.000 0.249 285 G HA3 -0.158 3.802 3.960 0.000 0.000 0.249 285 G C -0.218 174.633 174.900 -0.082 0.000 0.981 285 G CA 1.018 46.101 45.100 -0.028 0.000 0.665 285 G HN 1.447 nan 8.290 nan 0.000 0.528 286 E N -1.192 118.924 120.200 -0.141 0.000 2.393 286 E HA 0.660 5.010 4.350 0.000 0.000 0.273 286 E C -1.028 175.345 176.600 -0.379 0.000 0.918 286 E CA -1.133 55.115 56.400 -0.252 0.000 0.773 286 E CB 1.733 31.314 29.700 -0.199 0.000 1.275 286 E HN 0.073 nan 8.360 nan 0.000 0.451 287 I N 1.026 121.205 120.570 -0.652 0.000 2.392 287 I HA 0.270 4.440 4.170 0.000 0.000 0.295 287 I C -0.185 175.431 176.117 -0.835 0.000 0.985 287 I CA -0.044 60.775 61.300 -0.801 0.000 1.221 287 I CB 1.902 39.223 38.000 -1.132 0.000 1.366 287 I HN 0.334 nan 8.210 nan 0.000 0.467 288 T N 4.635 118.725 114.554 -0.773 0.000 2.841 288 T HA 0.456 4.806 4.350 0.000 0.000 0.285 288 T C -1.042 173.387 174.700 -0.451 0.000 0.991 288 T CA -0.354 61.373 62.100 -0.622 0.000 0.966 288 T CB 0.739 69.136 68.868 -0.784 0.000 0.962 288 T HN 0.509 nan 8.240 nan 0.000 0.438 289 c N 3.462 122.012 118.600 -0.082 0.000 2.345 289 c HA 0.759 5.329 4.570 0.000 0.000 0.323 289 c C 0.126 174.363 174.090 0.245 0.000 1.276 289 c CA -0.846 55.534 56.329 0.084 0.000 1.543 289 c CB 0.565 43.162 42.510 0.145 0.000 2.211 289 c HN 0.687 nan 8.230 nan 0.000 0.493 290 V N 2.738 122.787 119.914 0.226 0.000 2.459 290 V HA 0.630 4.750 4.120 0.000 0.000 0.295 290 V C 0.122 176.302 176.094 0.143 0.000 1.029 290 V CA -0.125 62.311 62.300 0.227 0.000 0.874 290 V CB 1.182 33.132 31.823 0.212 0.000 0.985 290 V HN 1.144 nan 8.190 nan 0.000 0.438 291 c N 3.246 121.900 118.600 0.091 0.000 3.327 291 c HA 0.728 5.298 4.570 0.000 0.000 0.366 291 c C -0.036 174.038 174.090 -0.026 0.000 2.438 291 c CA -1.006 55.360 56.329 0.062 0.000 1.438 291 c CB 1.959 44.565 42.510 0.159 0.000 2.876 291 c HN 0.914 nan 8.230 nan 0.000 0.483 292 R N 1.232 121.722 120.500 -0.017 0.000 2.439 292 R HA 0.388 4.728 4.340 0.000 0.000 0.310 292 R C -1.764 174.550 176.300 0.024 0.000 0.955 292 R CA -0.036 56.048 56.100 -0.026 0.000 0.853 292 R CB 0.946 31.223 30.300 -0.039 0.000 1.171 292 R HN 0.821 nan 8.270 nan 0.000 0.449 293 D N 3.049 123.457 120.400 0.012 0.000 2.428 293 D HA 0.043 4.683 4.640 0.000 0.000 0.221 293 D C 0.221 176.562 176.300 0.068 0.000 1.123 293 D CA -0.122 53.938 54.000 0.101 0.000 0.869 293 D CB 1.360 42.243 40.800 0.137 0.000 1.032 293 D HN 0.609 nan 8.370 nan 0.000 0.506 294 S N 2.731 118.462 115.700 0.051 0.000 2.597 294 S HA 0.061 4.531 4.470 0.000 0.000 0.224 294 S C 1.062 175.647 174.600 -0.025 0.000 0.955 294 S CA -0.736 57.474 58.200 0.017 0.000 0.933 294 S CB -0.071 63.170 63.200 0.068 0.000 0.788 294 S HN 0.586 nan 8.310 nan 0.000 0.488 295 W N 3.319 124.390 121.300 -0.381 0.000 3.203 295 W HA 0.290 4.950 4.660 0.000 0.000 0.255 295 W C 0.293 176.692 176.519 -0.200 0.000 0.959 295 W CA 1.264 58.353 57.345 -0.427 0.000 2.066 295 W CB -0.114 28.906 29.460 -0.733 0.000 1.143 295 W HN 0.553 nan 8.180 nan 0.000 0.595 296 H N -1.061 117.876 119.070 -0.222 0.000 3.083 296 H HA 0.581 5.137 4.556 0.000 0.000 0.217 296 H C -0.536 174.597 175.328 -0.324 0.000 1.397 296 H CA -1.072 54.746 56.048 -0.383 0.000 1.248 296 H CB -0.105 29.222 29.762 -0.725 0.000 2.199 296 H HN 0.114 nan 8.280 nan 0.000 0.521 297 G N -0.454 108.348 108.800 0.003 0.000 2.744 297 G HA2 0.402 4.362 3.960 0.000 0.000 0.286 297 G HA3 0.402 4.362 3.960 0.000 0.000 0.286 297 G C -0.060 174.806 174.900 -0.056 0.000 1.497 297 G CA -0.551 44.527 45.100 -0.037 0.000 1.070 297 G HN 0.207 nan 8.290 nan 0.000 0.539 298 S N 0.950 116.560 115.700 -0.150 0.000 2.486 298 S HA 0.038 4.508 4.470 0.000 0.000 0.220 298 S C 1.267 175.826 174.600 -0.068 0.000 1.011 298 S CA -0.041 58.048 58.200 -0.185 0.000 0.921 298 S CB -0.055 62.873 63.200 -0.453 0.000 0.785 298 S HN 0.831 nan 8.310 nan 0.000 0.517 299 N N 1.307 120.010 118.700 0.005 0.000 2.485 299 N HA 0.250 4.990 4.740 0.000 0.000 0.280 299 N C -0.729 174.853 175.510 0.119 0.000 1.205 299 N CA -0.583 52.542 53.050 0.124 0.000 0.959 299 N CB 0.603 39.197 38.487 0.178 0.000 1.206 299 N HN -0.023 nan 8.380 nan 0.000 0.545 300 R N 0.054 120.579 120.500 0.042 0.000 2.312 300 R HA 0.421 4.761 4.340 0.000 0.000 0.311 300 R C -2.151 173.967 176.300 -0.303 0.000 1.004 300 R CA -1.559 54.493 56.100 -0.080 0.000 0.902 300 R CB 1.391 31.648 30.300 -0.071 0.000 1.073 300 R HN 0.543 nan 8.270 nan 0.000 0.457 301 P HA 0.106 nan 4.420 nan 0.000 0.277 301 P C -0.807 176.258 177.300 -0.391 0.000 1.240 301 P CA -0.167 62.135 63.100 -1.330 0.000 0.798 301 P CB 0.747 31.433 31.700 -1.690 0.000 0.979 302 W N 0.825 121.976 121.300 -0.249 0.000 3.031 302 W HA 0.638 5.298 4.660 0.000 0.000 0.337 302 W C -2.275 174.441 176.519 0.327 0.000 1.187 302 W CA -1.302 56.111 57.345 0.114 0.000 1.166 302 W CB 1.011 30.525 29.460 0.090 0.000 1.437 302 W HN 0.006 nan 8.180 nan 0.000 0.551 303 V N 2.120 122.413 119.914 0.631 0.000 2.668 303 V HA 0.424 4.544 4.120 0.000 0.000 0.304 303 V C -0.148 176.233 176.094 0.478 0.000 1.071 303 V CA -0.738 61.841 62.300 0.466 0.000 0.894 303 V CB 1.015 32.921 31.823 0.138 0.000 1.008 303 V HN 0.651 nan 8.190 nan 0.000 0.425 304 S N 3.724 119.742 115.700 0.530 0.000 2.568 304 S HA 1.010 5.480 4.470 0.000 0.000 0.302 304 S C -0.890 173.833 174.600 0.204 0.000 1.082 304 S CA -0.698 57.578 58.200 0.126 0.000 1.009 304 S CB 2.306 65.558 63.200 0.088 0.000 1.069 304 S HN 1.235 nan 8.310 nan 0.000 0.500 305 F N -1.125 118.836 119.950 0.018 0.000 2.693 305 F HA 0.654 5.181 4.527 0.000 0.000 0.309 305 F C -0.677 175.054 175.800 -0.114 0.000 1.129 305 F CA -1.216 56.783 58.000 -0.002 0.000 0.948 305 F CB 0.359 39.371 39.000 0.021 0.000 1.315 305 F HN 0.589 nan 8.300 nan 0.000 0.447 309 N N 0.719 119.506 118.700 0.144 0.000 2.322 309 N HA 0.097 4.837 4.740 0.000 0.000 0.194 309 N C -0.001 175.567 175.510 0.097 0.000 1.126 309 N CA 0.416 53.534 53.050 0.114 0.000 0.845 309 N CB 0.537 39.066 38.487 0.071 0.000 0.976 309 N HN 0.126 nan 8.380 nan 0.000 0.475 310 L N 0.220 121.513 121.223 0.116 0.000 4.496 310 L HA -0.248 4.092 4.340 0.000 0.000 0.419 310 L C -0.388 176.553 176.870 0.118 0.000 1.139 310 L CA 0.721 55.571 54.840 0.018 0.000 0.975 310 L CB -2.117 39.898 42.059 -0.074 0.000 2.099 310 L HN 0.207 nan 8.230 nan 0.000 0.818 311 E N -0.031 120.249 120.200 0.133 0.000 2.257 311 E HA 0.427 4.777 4.350 0.000 0.000 0.278 311 E C -0.129 176.588 176.600 0.194 0.000 1.049 311 E CA -0.078 56.385 56.400 0.104 0.000 0.876 311 E CB 0.498 30.223 29.700 0.041 0.000 1.035 311 E HN 0.386 nan 8.360 nan 0.000 0.419 312 Y N 0.183 120.532 120.300 0.082 0.000 2.602 312 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 312 Y C -0.586 175.396 175.900 0.137 0.000 1.029 312 Y CA -1.246 56.944 58.100 0.151 0.000 1.080 312 Y CB 1.286 39.812 38.460 0.110 0.000 1.284 312 Y HN 0.288 nan 8.280 nan 0.000 0.485 313 Q N 2.550 122.570 119.800 0.367 0.000 2.423 313 Q HA 0.709 5.049 4.340 0.000 0.000 0.278 313 Q C -1.136 175.039 176.000 0.292 0.000 1.097 313 Q CA -1.140 54.839 55.803 0.293 0.000 0.809 313 Q CB 3.489 32.458 28.738 0.386 0.000 1.391 313 Q HN 0.826 nan 8.270 nan 0.000 0.428 314 I N -2.657 117.908 120.570 -0.007 0.000 3.002 314 I HA 1.017 5.187 4.170 0.000 0.000 0.310 314 I C -0.218 175.425 176.117 -0.789 0.000 1.087 314 I CA -0.844 60.267 61.300 -0.315 0.000 1.017 314 I CB 2.429 40.517 38.000 0.146 0.000 1.226 314 I HN 0.689 nan 8.210 nan 0.000 0.443 315 G N 1.317 109.439 108.800 -1.130 0.000 2.320 315 G HA2 0.460 4.420 3.960 0.000 0.000 0.296 315 G HA3 0.460 4.420 3.960 0.000 0.000 0.296 315 G C -2.484 171.816 174.900 -1.000 0.000 1.306 315 G CA -0.616 43.959 45.100 -0.875 0.000 0.836 315 G HN 0.607 nan 8.290 nan 0.000 0.517 316 Y N -0.775 119.187 120.300 -0.564 0.000 2.598 316 Y HA 0.660 5.210 4.550 0.000 0.000 0.340 316 Y C 0.835 176.647 175.900 -0.146 0.000 1.038 316 Y CA -0.877 56.999 58.100 -0.374 0.000 1.100 316 Y CB 1.792 40.022 38.460 -0.383 0.000 1.281 316 Y HN 0.445 nan 8.280 nan 0.000 0.488 317 I N 1.797 122.344 120.570 -0.038 0.000 2.533 317 I HA -0.077 4.093 4.170 0.000 0.000 0.284 317 I C 0.388 176.442 176.117 -0.106 0.000 1.109 317 I CA 0.157 61.310 61.300 -0.244 0.000 1.412 317 I CB 0.520 38.379 38.000 -0.234 0.000 1.396 317 I HN 0.793 nan 8.210 nan 0.000 0.543 318 c N 3.371 121.892 118.600 -0.131 0.000 2.467 318 c HA -0.069 4.501 4.570 0.000 0.000 0.279 318 c C 1.819 175.863 174.090 -0.078 0.000 1.347 318 c CA 0.088 56.378 56.329 -0.065 0.000 1.748 318 c CB -0.746 41.738 42.510 -0.044 0.000 1.977 318 c HN 0.873 nan 8.230 nan 0.000 0.501 319 S N 0.961 116.596 115.700 -0.108 0.000 2.573 319 S HA 0.178 4.648 4.470 0.000 0.000 0.297 319 S C 1.317 175.744 174.600 -0.289 0.000 1.280 319 S CA 0.541 58.643 58.200 -0.162 0.000 1.061 319 S CB 0.649 63.755 63.200 -0.157 0.000 0.812 319 S HN 0.615 nan 8.310 nan 0.000 0.500 320 G N 3.176 111.755 108.800 -0.369 0.000 2.776 320 G HA2 0.082 4.042 3.960 0.000 0.000 0.209 320 G HA3 0.082 4.042 3.960 0.000 0.000 0.209 320 G C 0.232 174.601 174.900 -0.886 0.000 1.145 320 G CA 0.037 44.707 45.100 -0.717 0.000 0.791 320 G HN 0.682 nan 8.290 nan 0.000 0.530 321 V N 2.473 122.088 119.914 -0.499 0.000 2.276 321 V HA 0.247 4.367 4.120 0.000 0.000 0.249 321 V C -0.145 175.743 176.094 -0.344 0.000 1.160 321 V CA -0.802 61.275 62.300 -0.372 0.000 1.042 321 V CB -0.917 30.762 31.823 -0.241 0.000 1.224 321 V HN 0.188 nan 8.190 nan 0.000 0.496 322 F N 2.149 122.044 119.950 -0.091 0.000 2.529 322 F HA 0.325 4.852 4.527 0.000 0.000 0.365 322 F C 1.629 177.354 175.800 -0.125 0.000 1.102 322 F CA 0.345 58.287 58.000 -0.096 0.000 1.271 322 F CB 0.811 39.764 39.000 -0.078 0.000 1.120 322 F HN 0.476 nan 8.300 nan 0.000 0.579 323 G N 0.985 109.823 108.800 0.064 0.000 2.796 323 G HA2 -0.054 3.906 3.960 0.000 0.000 0.210 323 G HA3 -0.054 3.906 3.960 0.000 0.000 0.210 323 G C 0.135 174.992 174.900 -0.071 0.000 1.146 323 G CA 0.037 45.098 45.100 -0.066 0.000 0.779 323 G HN 0.512 nan 8.290 nan 0.000 0.535 324 D N -0.045 120.343 120.400 -0.020 0.000 2.466 324 D HA 0.275 4.915 4.640 0.000 0.000 0.262 324 D C -0.707 175.578 176.300 -0.025 0.000 1.177 324 D CA -0.583 53.395 54.000 -0.036 0.000 1.035 324 D CB 0.966 41.745 40.800 -0.034 0.000 1.105 324 D HN 0.044 nan 8.370 nan 0.000 0.551 325 N N 0.521 119.208 118.700 -0.022 0.000 2.478 325 N HA 0.280 5.020 4.740 0.000 0.000 0.291 325 N C -2.979 172.535 175.510 0.007 0.000 1.090 325 N CA -1.271 51.783 53.050 0.007 0.000 0.911 325 N CB 2.219 40.729 38.487 0.038 0.000 1.546 325 N HN 0.023 nan 8.380 nan 0.000 0.500 326 P HA 0.330 nan 4.420 nan 0.000 0.275 326 P C -0.830 176.463 177.300 -0.011 0.000 1.270 326 P CA 0.001 63.122 63.100 0.036 0.000 0.791 326 P CB 0.631 32.364 31.700 0.056 0.000 1.089 327 R N -2.543 117.940 120.500 -0.027 0.000 2.741 327 R HA 0.605 4.945 4.340 0.000 0.000 0.276 327 R C -3.229 173.020 176.300 -0.085 0.000 1.028 327 R CA -1.900 54.145 56.100 -0.092 0.000 0.865 327 R CB 0.047 30.328 30.300 -0.032 0.000 1.268 327 R HN 0.095 nan 8.270 nan 0.000 0.475 328 P HA 0.226 nan 4.420 nan 0.000 0.278 328 P C -0.946 176.421 177.300 0.113 0.000 1.266 328 P CA -0.703 62.353 63.100 -0.074 0.000 0.807 328 P CB 0.458 32.043 31.700 -0.192 0.000 1.094 329 N N 0.636 119.403 118.700 0.113 0.000 2.374 329 N HA 0.016 4.756 4.740 0.000 0.000 0.241 329 N C -0.136 175.516 175.510 0.237 0.000 1.262 329 N CA 0.384 53.517 53.050 0.138 0.000 0.880 329 N CB -0.411 38.124 38.487 0.080 0.000 1.105 329 N HN 0.372 nan 8.380 nan 0.000 0.438 330 D N -0.290 120.191 120.400 0.134 0.000 2.449 330 D HA 0.393 5.033 4.640 0.000 0.000 0.236 330 D C 0.959 177.259 176.300 0.000 0.000 1.149 330 D CA 0.679 54.676 54.000 -0.006 0.000 0.878 330 D CB 0.623 41.389 40.800 -0.057 0.000 1.198 330 D HN 0.596 nan 8.370 nan 0.000 0.446 331 G N 0.076 108.797 108.800 -0.132 0.000 2.474 331 G HA2 0.248 4.208 3.960 0.000 0.000 0.234 331 G HA3 0.248 4.208 3.960 0.000 0.000 0.234 331 G C -1.097 173.738 174.900 -0.109 0.000 1.204 331 G CA -0.620 44.459 45.100 -0.035 0.000 0.939 331 G HN 0.352 nan 8.290 nan 0.000 0.491 332 T N 1.090 115.643 114.554 -0.002 0.000 2.761 332 T HA 0.548 4.898 4.350 0.000 0.000 0.296 332 T C 0.794 175.533 174.700 0.065 0.000 0.934 332 T CA 0.583 62.674 62.100 -0.015 0.000 1.091 332 T CB 0.936 69.803 68.868 -0.001 0.000 0.896 332 T HN 0.913 nan 8.240 nan 0.000 0.515 340 P HA 0.199 nan 4.420 nan 0.000 0.255 340 P C 0.144 177.053 177.300 -0.653 0.000 1.173 340 P CA -0.056 62.355 63.100 -1.149 0.000 0.780 340 P CB 0.650 31.764 31.700 -0.976 0.000 0.758 341 V N 4.748 124.382 119.914 -0.466 0.000 2.356 341 V HA 0.051 4.171 4.120 0.000 0.000 0.258 341 V C 1.171 177.050 176.094 -0.358 0.000 1.065 341 V CA 0.033 62.115 62.300 -0.364 0.000 0.935 341 V CB -0.248 31.373 31.823 -0.336 0.000 1.061 341 V HN 0.623 nan 8.190 nan 0.000 0.484 345 G N 0.039 108.784 108.800 -0.091 0.000 4.362 345 G HA2 0.271 4.231 3.960 0.000 0.000 0.220 345 G HA3 0.271 4.231 3.960 0.000 0.000 0.220 345 G C 1.068 175.972 174.900 0.005 0.000 0.795 345 G CA 0.533 45.591 45.100 -0.070 0.000 0.920 345 G HN 0.913 nan 8.290 nan 0.000 0.715 346 A N 0.205 123.049 122.820 0.039 0.000 1.865 346 A HA 0.065 4.385 4.320 0.000 0.000 0.217 346 A C 1.988 179.675 177.584 0.172 0.000 1.191 346 A CA 2.438 54.535 52.037 0.100 0.000 0.623 346 A CB -0.453 18.604 19.000 0.096 0.000 0.826 346 A HN 0.940 nan 8.150 nan 0.000 0.444 347 Y N -0.861 119.450 120.300 0.018 0.000 2.382 347 Y HA 0.386 4.936 4.550 0.000 0.000 0.292 347 Y C 1.287 177.214 175.900 0.045 0.000 1.151 347 Y CA 1.053 59.173 58.100 0.032 0.000 1.198 347 Y CB -0.385 38.096 38.460 0.036 0.000 1.195 347 Y HN 0.802 nan 8.280 nan 0.000 0.530 348 G N 0.611 109.319 108.800 -0.153 0.000 2.760 348 G HA2 0.040 4.000 3.960 0.000 0.000 0.246 348 G HA3 0.040 4.000 3.960 0.000 0.000 0.246 348 G C -1.440 173.267 174.900 -0.322 0.000 1.359 348 G CA -0.381 44.603 45.100 -0.194 0.000 0.861 348 G HN 1.057 nan 8.290 nan 0.000 0.541 349 V N -0.353 119.446 119.914 -0.193 0.000 3.098 349 V HA 0.661 4.781 4.120 0.000 0.000 0.294 349 V C 0.155 176.099 176.094 -0.250 0.000 1.351 349 V CA -0.044 62.156 62.300 -0.167 0.000 0.999 349 V CB 1.848 33.668 31.823 -0.005 0.000 1.104 349 V HN 1.349 nan 8.190 nan 0.000 0.438 350 K N 3.072 123.110 120.400 -0.604 0.000 2.448 350 K HA 0.572 4.892 4.320 0.000 0.000 0.278 350 K C 0.061 176.544 176.600 -0.195 0.000 1.009 350 K CA 0.970 56.947 56.287 -0.516 0.000 0.995 350 K CB 0.713 32.668 32.500 -0.909 0.000 0.917 350 K HN 1.064 nan 8.250 nan 0.000 0.481 351 G N 2.474 111.224 108.800 -0.084 0.000 2.827 351 G HA2 0.665 4.625 3.960 0.000 0.000 0.296 351 G HA3 0.665 4.625 3.960 0.000 0.000 0.296 351 G C -1.604 173.336 174.900 0.066 0.000 1.362 351 G CA -0.901 44.199 45.100 0.001 0.000 0.809 351 G HN 0.645 nan 8.290 nan 0.000 0.522 352 F N -1.900 117.972 119.950 -0.131 0.000 2.711 352 F HA 0.898 5.425 4.527 0.000 0.000 0.313 352 F C -0.604 175.096 175.800 -0.167 0.000 1.141 352 F CA -1.316 56.580 58.000 -0.173 0.000 0.941 352 F CB 1.727 40.554 39.000 -0.289 0.000 1.349 352 F HN 0.593 nan 8.300 nan 0.000 0.464 353 S N 0.211 115.831 115.700 -0.134 0.000 2.547 353 S HA 0.658 5.128 4.470 0.000 0.000 0.270 353 S C -1.922 172.671 174.600 -0.012 0.000 1.150 353 S CA -0.698 57.430 58.200 -0.120 0.000 0.850 353 S CB 1.475 64.708 63.200 0.055 0.000 1.118 353 S HN 0.573 nan 8.310 nan 0.000 0.461 354 F N 2.052 122.252 119.950 0.416 0.000 2.467 354 F HA 0.514 5.041 4.527 0.000 0.000 0.336 354 F C 0.235 176.229 175.800 0.324 0.000 1.123 354 F CA -0.744 57.441 58.000 0.309 0.000 0.964 354 F CB 1.499 40.712 39.000 0.355 0.000 1.136 354 F HN 0.368 nan 8.300 nan 0.000 0.447 355 K N 3.811 124.332 120.400 0.200 0.000 2.211 355 K HA 0.406 4.726 4.320 0.000 0.000 0.275 355 K C -1.997 174.518 176.600 -0.142 0.000 1.024 355 K CA -0.320 55.860 56.287 -0.179 0.000 0.887 355 K CB 0.606 32.471 32.500 -1.058 0.000 1.084 355 K HN 0.620 nan 8.250 nan 0.000 0.463 356 Y N 3.957 124.304 120.300 0.077 0.000 2.363 356 Y HA 0.292 4.842 4.550 0.000 0.000 0.325 356 Y C 0.973 176.912 175.900 0.064 0.000 0.984 356 Y CA 0.265 58.433 58.100 0.114 0.000 1.248 356 Y CB 1.792 40.408 38.460 0.261 0.000 1.116 356 Y HN 1.044 nan 8.280 nan 0.000 0.470 357 G N 2.888 111.725 108.800 0.062 0.000 2.634 357 G HA2 -0.420 3.540 3.960 0.000 0.000 0.318 357 G HA3 -0.420 3.540 3.960 0.000 0.000 0.318 357 G C 0.889 175.756 174.900 -0.054 0.000 1.207 357 G CA 0.952 46.059 45.100 0.012 0.000 0.987 357 G HN 0.590 nan 8.290 nan 0.000 0.547 358 N N 2.544 121.258 118.700 0.024 0.000 2.230 358 N HA 0.295 5.035 4.740 0.000 0.000 0.202 358 N C 0.869 176.413 175.510 0.056 0.000 1.119 358 N CA 0.953 54.035 53.050 0.053 0.000 0.851 358 N CB 0.617 39.143 38.487 0.065 0.000 0.990 358 N HN 0.793 nan 8.380 nan 0.000 0.497 359 G N 0.144 108.958 108.800 0.024 0.000 2.462 359 G HA2 0.537 4.497 3.960 0.000 0.000 0.319 359 G HA3 0.537 4.497 3.960 0.000 0.000 0.319 359 G C -0.394 174.540 174.900 0.056 0.000 1.171 359 G CA -0.323 44.656 45.100 -0.200 0.000 0.920 359 G HN -0.045 nan 8.290 nan 0.000 0.499 360 V N -2.059 117.817 119.914 -0.063 0.000 2.709 360 V HA 0.537 4.657 4.120 0.000 0.000 0.308 360 V C -1.231 175.075 176.094 0.354 0.000 1.062 360 V CA -1.419 61.059 62.300 0.297 0.000 0.901 360 V CB 1.713 33.713 31.823 0.295 0.000 1.003 360 V HN 0.748 nan 8.190 nan 0.000 0.425 361 W N 3.570 125.258 121.300 0.647 0.000 2.358 361 W HA 0.704 5.364 4.660 0.000 0.000 0.307 361 W C -0.168 176.462 176.519 0.184 0.000 1.203 361 W CA -0.194 57.480 57.345 0.548 0.000 1.279 361 W CB 1.176 31.098 29.460 0.769 0.000 1.264 361 W HN 0.465 nan 8.180 nan 0.000 0.474 362 I N 4.157 124.861 120.570 0.223 0.000 2.378 362 I HA 0.431 4.601 4.170 0.000 0.000 0.291 362 I C 0.747 176.633 176.117 -0.385 0.000 0.992 362 I CA -0.680 60.530 61.300 -0.150 0.000 1.154 362 I CB 1.235 39.129 38.000 -0.177 0.000 1.315 362 I HN 0.436 nan 8.210 nan 0.000 0.448 363 G N 6.259 114.563 108.800 -0.827 0.000 2.343 363 G HA2 0.743 4.703 3.960 0.000 0.000 0.319 363 G HA3 0.743 4.703 3.960 0.000 0.000 0.319 363 G C -0.734 173.656 174.900 -0.850 0.000 1.126 363 G CA -0.501 44.046 45.100 -0.922 0.000 0.889 363 G HN 0.762 nan 8.290 nan 0.000 0.457 364 R N 0.187 119.996 120.500 -1.152 0.000 2.710 364 R HA 0.652 4.992 4.340 0.000 0.000 0.270 364 R C -0.130 175.617 176.300 -0.922 0.000 1.021 364 R CA -0.789 54.832 56.100 -0.798 0.000 0.889 364 R CB 0.524 30.562 30.300 -0.436 0.000 1.243 364 R HN 0.560 nan 8.270 nan 0.000 0.464 365 T N -0.699 113.638 114.554 -0.362 0.000 2.855 365 T HA 0.123 4.473 4.350 0.000 0.000 0.314 365 T C 0.771 175.388 174.700 -0.137 0.000 1.077 365 T CA -0.341 61.693 62.100 -0.110 0.000 1.095 365 T CB 0.998 69.905 68.868 0.065 0.000 0.987 365 T HN 0.726 nan 8.240 nan 0.000 0.546 366 K N 0.542 120.915 120.400 -0.044 0.000 2.116 366 K HA 0.065 4.385 4.320 0.000 0.000 0.203 366 K C 1.500 178.095 176.600 -0.009 0.000 1.052 366 K CA 0.444 56.708 56.287 -0.038 0.000 0.952 366 K CB -0.064 32.435 32.500 -0.001 0.000 0.729 366 K HN 0.619 nan 8.250 nan 0.000 0.446 367 S N -0.385 115.329 115.700 0.023 0.000 2.585 367 S HA 0.020 4.490 4.470 0.000 0.000 0.273 367 S C 0.941 175.563 174.600 0.038 0.000 1.339 367 S CA -0.256 57.966 58.200 0.037 0.000 1.028 367 S CB 1.244 64.483 63.200 0.064 0.000 0.906 367 S HN 0.120 nan 8.310 nan 0.000 0.528 368 T N 2.944 117.521 114.554 0.040 0.000 3.051 368 T HA 0.137 4.487 4.350 0.000 0.000 0.255 368 T C 1.220 175.949 174.700 0.048 0.000 1.085 368 T CA 0.354 62.477 62.100 0.038 0.000 1.109 368 T CB -0.147 68.742 68.868 0.035 0.000 0.921 368 T HN 0.589 nan 8.240 nan 0.000 0.488 369 N N 0.895 119.634 118.700 0.065 0.000 2.463 369 N HA 0.132 4.872 4.740 0.000 0.000 0.183 369 N C 0.609 176.189 175.510 0.117 0.000 1.064 369 N CA 0.218 53.316 53.050 0.080 0.000 0.879 369 N CB 0.611 39.142 38.487 0.073 0.000 1.148 369 N HN 0.418 nan 8.380 nan 0.000 0.451 370 S N -0.452 115.333 115.700 0.141 0.000 2.697 370 S HA 0.518 4.988 4.470 0.000 0.000 0.289 370 S C -0.453 174.281 174.600 0.223 0.000 1.149 370 S CA -0.913 57.409 58.200 0.203 0.000 0.850 370 S CB 2.034 65.403 63.200 0.281 0.000 1.151 370 S HN -0.048 nan 8.310 nan 0.000 0.491 371 R N 1.277 121.947 120.500 0.283 0.000 3.710 371 R HA 0.445 4.785 4.340 0.000 0.000 0.201 371 R C -0.685 175.852 176.300 0.395 0.000 1.641 371 R CA -0.016 56.266 56.100 0.303 0.000 1.390 371 R CB -0.119 30.351 30.300 0.282 0.000 1.341 371 R HN 0.504 nan 8.270 nan 0.000 0.728 372 S N 0.586 116.455 115.700 0.282 0.000 2.521 372 S HA 0.733 5.203 4.470 0.000 0.000 0.295 372 S C 0.066 174.754 174.600 0.145 0.000 1.098 372 S CA -0.412 57.902 58.200 0.190 0.000 0.999 372 S CB 2.137 65.362 63.200 0.042 0.000 1.034 372 S HN 0.793 nan 8.310 nan 0.000 0.483 373 G N 1.372 110.260 108.800 0.146 0.000 2.860 373 G HA2 -0.012 3.948 3.960 0.000 0.000 0.553 373 G HA3 -0.012 3.948 3.960 0.000 0.000 0.553 373 G C -1.130 173.945 174.900 0.290 0.000 1.439 373 G CA -0.395 44.801 45.100 0.161 0.000 0.879 373 G HN 0.845 nan 8.290 nan 0.000 0.545 374 F N 0.536 120.543 119.950 0.096 0.000 2.678 374 F HA 0.648 5.175 4.527 0.000 0.000 0.308 374 F C -0.492 175.339 175.800 0.052 0.000 1.118 374 F CA 0.074 58.125 58.000 0.086 0.000 0.959 374 F CB 1.890 40.984 39.000 0.158 0.000 1.305 374 F HN 1.078 nan 8.300 nan 0.000 0.443 375 E N 4.672 124.636 120.200 -0.393 0.000 2.390 375 E HA 0.456 4.806 4.350 0.000 0.000 0.280 375 E C -2.018 174.390 176.600 -0.320 0.000 0.992 375 E CA -1.158 55.135 56.400 -0.177 0.000 0.790 375 E CB 2.174 31.788 29.700 -0.143 0.000 1.248 375 E HN 0.396 nan 8.360 nan 0.000 0.447 376 M N 2.481 122.020 119.600 -0.102 0.000 2.336 376 M HA 0.535 5.015 4.480 0.000 0.000 0.342 376 M C -0.649 175.768 176.300 0.195 0.000 1.128 376 M CA -0.667 54.611 55.300 -0.037 0.000 1.016 376 M CB 0.784 33.328 32.600 -0.093 0.000 1.665 376 M HN 0.623 nan 8.290 nan 0.000 0.445 377 I N 1.972 122.651 120.570 0.182 0.000 2.582 377 I HA 0.399 4.570 4.170 0.000 0.000 0.292 377 I C -1.223 174.884 176.117 -0.017 0.000 1.066 377 I CA -0.594 60.690 61.300 -0.027 0.000 1.053 377 I CB 2.718 40.454 38.000 -0.440 0.000 1.241 377 I HN 0.718 nan 8.210 nan 0.000 0.421 378 W N 7.213 128.221 121.300 -0.487 0.000 2.318 378 W HA 0.361 5.021 4.660 0.000 0.000 0.315 378 W C -1.450 174.876 176.519 -0.321 0.000 1.033 378 W CA -0.429 56.416 57.345 -0.833 0.000 1.275 378 W CB 1.388 29.978 29.460 -1.449 0.000 1.250 378 W HN 0.457 nan 8.180 nan 0.000 0.421 379 D N 9.407 129.324 120.400 -0.804 0.000 2.460 379 D HA 0.324 4.964 4.640 0.000 0.000 0.232 379 D C -2.268 173.337 176.300 -1.159 0.000 1.079 379 D CA -2.193 51.386 54.000 -0.702 0.000 0.864 379 D CB 1.816 42.423 40.800 -0.323 0.000 1.048 379 D HN 0.057 nan 8.370 nan 0.000 0.523 380 P HA 0.119 nan 4.420 nan 0.000 0.272 380 P C -0.324 176.713 177.300 -0.439 0.000 1.240 380 P CA -0.276 62.249 63.100 -0.959 0.000 0.791 380 P CB 0.378 31.789 31.700 -0.481 0.000 0.978 381 N N -0.227 118.336 118.700 -0.228 0.000 2.669 381 N HA -0.173 4.567 4.740 0.000 0.000 0.266 381 N C 0.801 176.236 175.510 -0.124 0.000 1.024 381 N CA 1.352 54.334 53.050 -0.113 0.000 0.766 381 N CB -1.794 36.638 38.487 -0.091 0.000 0.898 381 N HN 0.836 nan 8.380 nan 0.000 0.548 382 G N -1.670 107.075 108.800 -0.093 0.000 2.529 382 G HA2 -0.041 3.919 3.960 0.000 0.000 0.174 382 G HA3 -0.041 3.919 3.960 0.000 0.000 0.174 382 G C 0.730 175.646 174.900 0.026 0.000 1.373 382 G CA 0.091 45.136 45.100 -0.091 0.000 0.820 382 G HN 0.411 nan 8.290 nan 0.000 0.962 383 W N 2.929 124.168 121.300 -0.102 0.000 2.476 383 W HA -0.016 4.644 4.660 0.000 0.000 0.281 383 W C 1.674 178.194 176.519 0.003 0.000 1.230 383 W CA 2.115 59.429 57.345 -0.053 0.000 1.287 383 W CB 0.211 29.622 29.460 -0.081 0.000 1.108 383 W HN 0.244 nan 8.180 nan 0.000 0.567 384 T N -2.658 112.006 114.554 0.182 0.000 2.985 384 T HA 0.151 4.501 4.350 0.000 0.000 0.254 384 T C 0.268 174.997 174.700 0.050 0.000 1.021 384 T CA -0.056 62.120 62.100 0.127 0.000 0.957 384 T CB 0.546 69.516 68.868 0.170 0.000 1.047 384 T HN -0.223 nan 8.240 nan 0.000 0.511 385 E N 1.295 121.503 120.200 0.013 0.000 2.249 385 E HA 0.459 4.809 4.350 0.000 0.000 0.263 385 E C -0.024 176.548 176.600 -0.046 0.000 0.950 385 E CA -0.578 55.812 56.400 -0.017 0.000 0.827 385 E CB 1.669 31.350 29.700 -0.031 0.000 1.220 385 E HN 0.048 nan 8.360 nan 0.000 0.411 386 T N -0.565 113.958 114.554 -0.052 0.000 3.086 386 T HA -0.000 4.350 4.350 0.000 0.000 0.250 386 T C -0.143 174.499 174.700 -0.096 0.000 1.074 386 T CA -0.130 61.927 62.100 -0.072 0.000 0.988 386 T CB -0.379 68.459 68.868 -0.050 0.000 0.988 386 T HN 0.499 nan 8.240 nan 0.000 0.530 387 D N 2.099 122.445 120.400 -0.090 0.000 2.752 387 D HA -0.044 4.596 4.640 0.000 0.000 0.225 387 D C 0.984 177.208 176.300 -0.127 0.000 1.104 387 D CA 0.254 54.194 54.000 -0.101 0.000 0.832 387 D CB 0.490 41.230 40.800 -0.100 0.000 1.161 387 D HN 0.198 nan 8.370 nan 0.000 0.505 388 S N 0.705 116.329 115.700 -0.127 0.000 2.710 388 S HA 0.117 4.587 4.470 0.000 0.000 0.224 388 S C 0.356 174.920 174.600 -0.060 0.000 0.948 388 S CA -0.290 57.828 58.200 -0.137 0.000 0.949 388 S CB -0.636 62.477 63.200 -0.145 0.000 0.778 388 S HN 0.601 nan 8.310 nan 0.000 0.498 389 S N 1.129 116.776 115.700 -0.088 0.000 2.549 389 S HA 0.833 5.303 4.470 0.000 0.000 0.297 389 S C -0.558 173.983 174.600 -0.098 0.000 1.115 389 S CA -0.979 57.127 58.200 -0.156 0.000 1.059 389 S CB 0.854 63.931 63.200 -0.205 0.000 1.046 389 S HN 0.562 nan 8.310 nan 0.000 0.506 390 F N -0.939 118.914 119.950 -0.162 0.000 2.629 390 F HA 0.769 5.296 4.527 0.000 0.000 0.316 390 F C 0.726 176.437 175.800 -0.147 0.000 1.081 390 F CA -1.135 56.740 58.000 -0.208 0.000 0.954 390 F CB 0.961 39.844 39.000 -0.196 0.000 1.337 390 F HN 0.431 nan 8.300 nan 0.000 0.474 391 S N 0.080 115.800 115.700 0.034 0.000 2.371 391 S HA 0.255 4.725 4.470 0.000 0.000 0.219 391 S C 0.436 175.173 174.600 0.228 0.000 1.040 391 S CA 0.618 58.860 58.200 0.070 0.000 0.958 391 S CB 0.171 63.453 63.200 0.136 0.000 0.860 391 S HN 0.405 nan 8.310 nan 0.000 0.487 395 Q N 3.870 123.843 119.800 0.288 0.000 2.333 395 Q HA 0.247 4.587 4.340 0.000 0.000 0.268 395 Q C -1.138 174.997 176.000 0.226 0.000 1.007 395 Q CA -0.711 55.266 55.803 0.289 0.000 0.810 395 Q CB 1.287 30.257 28.738 0.386 0.000 1.264 395 Q HN 0.489 nan 8.270 nan 0.000 0.452 396 D N 4.158 124.694 120.400 0.226 0.000 2.425 396 D HA 0.074 4.714 4.640 0.000 0.000 0.247 396 D C 0.318 176.804 176.300 0.310 0.000 1.147 396 D CA 0.203 54.334 54.000 0.217 0.000 0.879 396 D CB 1.254 42.169 40.800 0.192 0.000 1.179 396 D HN 0.546 nan 8.370 nan 0.000 0.456 397 I N 1.542 122.302 120.570 0.318 0.000 3.812 397 I HA 0.036 4.206 4.170 0.000 0.000 0.292 397 I C 0.123 176.540 176.117 0.500 0.000 1.206 397 I CA 0.570 62.133 61.300 0.438 0.000 1.370 397 I CB 0.641 38.848 38.000 0.345 0.000 1.328 397 I HN 0.138 nan 8.210 nan 0.000 0.453 398 V N 0.860 120.997 119.914 0.371 0.000 2.760 398 V HA 0.736 4.856 4.120 0.000 0.000 0.309 398 V C -0.190 175.993 176.094 0.148 0.000 1.077 398 V CA -1.398 61.060 62.300 0.263 0.000 0.910 398 V CB 1.528 33.537 31.823 0.310 0.000 1.008 398 V HN 0.155 nan 8.190 nan 0.000 0.424 399 A N 3.740 126.588 122.820 0.045 0.000 2.483 399 A HA 0.459 4.779 4.320 0.000 0.000 0.238 399 A C 1.159 178.743 177.584 0.000 0.000 1.070 399 A CA -0.039 52.000 52.037 0.004 0.000 0.770 399 A CB -0.071 18.895 19.000 -0.057 0.000 1.008 399 A HN 0.878 nan 8.150 nan 0.000 0.497 400 I N 1.195 121.760 120.570 -0.008 0.000 2.530 400 I HA -0.244 3.926 4.170 0.000 0.000 0.257 400 I C 2.243 178.302 176.117 -0.097 0.000 1.179 400 I CA 1.804 63.088 61.300 -0.027 0.000 1.440 400 I CB -0.817 37.170 38.000 -0.021 0.000 1.087 400 I HN 0.807 nan 8.210 nan 0.000 0.440 401 T N -3.111 111.373 114.554 -0.115 0.000 3.118 401 T HA 0.067 4.417 4.350 0.000 0.000 0.260 401 T C 0.552 175.072 174.700 -0.299 0.000 1.139 401 T CA 0.184 62.172 62.100 -0.186 0.000 1.085 401 T CB -0.250 68.537 68.868 -0.134 0.000 0.934 401 T HN 0.192 nan 8.240 nan 0.000 0.518 402 D N 0.115 120.372 120.400 -0.238 0.000 2.342 402 D HA 0.289 4.929 4.640 0.000 0.000 0.243 402 D C -0.781 175.416 176.300 -0.172 0.000 1.019 402 D CA -0.701 53.145 54.000 -0.256 0.000 0.864 402 D CB 1.301 42.055 40.800 -0.077 0.000 1.315 402 D HN 0.365 nan 8.370 nan 0.000 0.468 403 W N 1.294 122.642 121.300 0.079 0.000 2.181 403 W HA 0.167 4.827 4.660 0.000 0.000 0.335 403 W C 1.377 177.976 176.519 0.134 0.000 1.310 403 W CA -0.239 57.163 57.345 0.094 0.000 1.226 403 W CB 0.591 30.091 29.460 0.068 0.000 1.155 403 W HN 0.294 nan 8.180 nan 0.000 0.565 404 S N 1.410 117.378 115.700 0.447 0.000 3.565 404 S HA 0.980 5.450 4.470 0.000 0.000 0.242 404 S C 0.166 174.969 174.600 0.339 0.000 1.023 404 S CA -0.214 58.205 58.200 0.365 0.000 1.300 404 S CB 1.413 64.854 63.200 0.400 0.000 1.198 404 S HN 0.874 nan 8.310 nan 0.000 0.697 405 G N -0.667 108.344 108.800 0.351 0.000 2.566 405 G HA2 0.345 4.305 3.960 0.000 0.000 0.138 405 G HA3 0.345 4.305 3.960 0.000 0.000 0.138 405 G C -1.637 173.553 174.900 0.484 0.000 1.133 405 G CA -0.731 44.585 45.100 0.360 0.000 1.037 405 G HN 0.505 nan 8.290 nan 0.000 0.491 406 Y N 1.535 122.008 120.300 0.288 0.000 2.459 406 Y HA 0.491 5.041 4.550 0.000 0.000 0.349 406 Y C 1.293 177.360 175.900 0.279 0.000 1.266 406 Y CA -0.156 58.139 58.100 0.324 0.000 1.483 406 Y CB 0.871 39.613 38.460 0.470 0.000 1.362 406 Y HN 0.786 nan 8.280 nan 0.000 0.628 407 S N -0.574 115.216 115.700 0.150 0.000 2.579 407 S HA 0.918 5.388 4.470 0.000 0.000 0.272 407 S C -0.579 173.559 174.600 -0.770 0.000 1.141 407 S CA -0.442 57.563 58.200 -0.325 0.000 0.843 407 S CB 2.089 65.355 63.200 0.111 0.000 1.122 407 S HN 1.021 nan 8.310 nan 0.000 0.468 408 G N 0.497 108.315 108.800 -1.636 0.000 2.698 408 G HA2 0.616 4.576 3.960 0.000 0.000 0.293 408 G HA3 0.616 4.576 3.960 0.000 0.000 0.293 408 G C -0.730 173.578 174.900 -0.988 0.000 1.437 408 G CA -0.367 44.096 45.100 -1.061 0.000 0.852 408 G HN 1.343 nan 8.290 nan 0.000 0.499 409 S N -0.655 114.790 115.700 -0.426 0.000 2.601 409 S HA 0.831 5.301 4.470 0.000 0.000 0.271 409 S C -0.392 174.403 174.600 0.325 0.000 1.305 409 S CA -0.395 57.675 58.200 -0.217 0.000 1.022 409 S CB 0.874 64.001 63.200 -0.121 0.000 0.940 409 S HN 1.630 nan 8.310 nan 0.000 0.525 410 F N -0.364 119.735 119.950 0.250 0.000 2.645 410 F HA 0.877 5.404 4.527 0.000 0.000 0.310 410 F C -0.935 175.024 175.800 0.266 0.000 1.102 410 F CA -1.224 56.973 58.000 0.328 0.000 0.952 410 F CB 0.619 39.869 39.000 0.417 0.000 1.326 410 F HN 0.520 nan 8.300 nan 0.000 0.456 411 V N 1.228 121.306 119.914 0.272 0.000 4.665 411 V HA 0.594 4.714 4.120 0.000 0.000 0.293 411 V C 0.281 176.450 176.094 0.125 0.000 1.444 411 V CA 0.059 62.412 62.300 0.089 0.000 0.868 411 V CB 1.463 33.396 31.823 0.183 0.000 1.311 411 V HN 1.424 nan 8.190 nan 0.000 0.455 412 L N -0.930 120.332 121.223 0.065 0.000 2.346 412 L HA -0.197 4.143 4.340 0.000 0.000 0.468 412 L C 1.152 178.040 176.870 0.031 0.000 0.714 412 L CA 2.729 57.597 54.840 0.047 0.000 3.079 412 L CB -1.720 40.370 42.059 0.051 0.000 0.758 412 L HN 0.677 nan 8.230 nan 0.000 0.731 413 T N -0.844 113.725 114.554 0.025 0.000 3.039 413 T HA 0.462 4.812 4.350 0.000 0.000 0.250 413 T C 1.431 176.134 174.700 0.006 0.000 1.052 413 T CA 1.325 63.431 62.100 0.011 0.000 1.125 413 T CB 0.332 69.197 68.868 -0.005 0.000 0.908 413 T HN 1.341 nan 8.240 nan 0.000 0.473 414 G N 0.968 109.774 108.800 0.009 0.000 2.225 414 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 414 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 414 G C 0.084 174.982 174.900 -0.003 0.000 0.988 414 G CA 0.076 45.179 45.100 0.005 0.000 0.625 414 G HN 0.385 nan 8.290 nan 0.000 0.527 415 L N 1.650 122.867 121.223 -0.010 0.000 2.468 415 L HA 0.409 4.749 4.340 0.000 0.000 0.253 415 L C 1.444 178.306 176.870 -0.014 0.000 1.237 415 L CA 0.735 55.564 54.840 -0.019 0.000 0.823 415 L CB 0.549 42.587 42.059 -0.034 0.000 1.124 415 L HN 0.383 nan 8.230 nan 0.000 0.504 416 D N -1.324 119.065 120.400 -0.018 0.000 2.388 416 D HA 0.142 4.782 4.640 0.000 0.000 0.221 416 D C -0.051 176.240 176.300 -0.016 0.000 1.133 416 D CA -0.259 53.733 54.000 -0.013 0.000 0.831 416 D CB -0.229 40.563 40.800 -0.013 0.000 0.962 416 D HN 0.453 nan 8.370 nan 0.000 0.502 417 c N -1.853 116.733 118.600 -0.022 0.000 3.320 417 c HA 0.684 5.254 4.570 0.000 0.000 0.335 417 c C -0.593 173.477 174.090 -0.035 0.000 1.430 417 c CA -1.359 54.953 56.329 -0.027 0.000 1.271 417 c CB 0.515 43.003 42.510 -0.036 0.000 1.609 417 c HN 0.117 nan 8.230 nan 0.000 0.457 418 I N 2.322 122.868 120.570 -0.040 0.000 2.297 418 I HA 0.367 4.537 4.170 0.000 0.000 0.291 418 I C 0.653 176.707 176.117 -0.105 0.000 1.033 418 I CA -0.026 61.249 61.300 -0.042 0.000 1.253 418 I CB 0.626 38.623 38.000 -0.004 0.000 1.396 418 I HN 0.719 nan 8.210 nan 0.000 0.476 419 R N 9.732 130.158 120.500 -0.123 0.000 2.316 419 R HA 0.315 4.655 4.340 0.000 0.000 0.314 419 R C -2.455 173.669 176.300 -0.292 0.000 1.069 419 R CA -1.237 54.739 56.100 -0.207 0.000 0.959 419 R CB 0.754 30.936 30.300 -0.196 0.000 0.987 419 R HN 0.262 nan 8.270 nan 0.000 0.446 420 P HA 0.163 nan 4.420 nan 0.000 0.286 420 P C -0.822 176.247 177.300 -0.386 0.000 1.269 420 P CA -0.401 62.301 63.100 -0.665 0.000 0.787 420 P CB 1.145 32.098 31.700 -1.244 0.000 0.920 421 c N 3.688 122.074 118.600 -0.357 0.000 3.154 421 c HA 0.833 5.404 4.570 0.000 0.000 0.312 421 c C -0.376 173.575 174.090 -0.232 0.000 1.349 421 c CA -0.316 55.747 56.329 -0.443 0.000 1.518 421 c CB 1.390 42.990 42.510 -1.517 0.000 1.934 421 c HN 0.722 nan 8.230 nan 0.000 0.462 422 F N -0.036 119.772 119.950 -0.236 0.000 2.645 422 F HA 0.871 5.398 4.527 0.000 0.000 0.310 422 F C -1.307 174.615 175.800 0.203 0.000 1.102 422 F CA -1.144 56.675 58.000 -0.301 0.000 0.952 422 F CB 0.888 39.266 39.000 -1.037 0.000 1.326 422 F HN 0.823 nan 8.300 nan 0.000 0.456 423 W N 1.458 122.920 121.300 0.270 0.000 2.799 423 W HA 0.869 5.529 4.660 0.000 0.000 0.349 423 W C -2.242 174.413 176.519 0.226 0.000 1.100 423 W CA -1.580 55.878 57.345 0.189 0.000 1.174 423 W CB 1.018 30.589 29.460 0.185 0.000 1.427 423 W HN 0.533 nan 8.180 nan 0.000 0.547 424 V N 1.302 121.520 119.914 0.507 0.000 2.588 424 V HA 0.205 4.325 4.120 0.000 0.000 0.304 424 V C -0.247 176.130 176.094 0.472 0.000 1.042 424 V CA -0.834 61.654 62.300 0.314 0.000 0.877 424 V CB 1.699 33.490 31.823 -0.052 0.000 0.996 424 V HN 0.622 nan 8.190 nan 0.000 0.425 425 E N 4.551 125.072 120.200 0.535 0.000 2.200 425 E HA 0.445 4.795 4.350 0.000 0.000 0.283 425 E C -1.306 175.456 176.600 0.271 0.000 1.015 425 E CA -0.553 56.071 56.400 0.374 0.000 0.819 425 E CB 1.071 31.012 29.700 0.402 0.000 1.081 425 E HN 0.634 nan 8.360 nan 0.000 0.397 426 L N 6.969 128.318 121.223 0.211 0.000 2.297 426 L HA 0.392 4.732 4.340 0.000 0.000 0.277 426 L C -0.040 176.933 176.870 0.172 0.000 1.040 426 L CA -0.566 54.402 54.840 0.214 0.000 0.867 426 L CB 0.480 42.664 42.059 0.208 0.000 1.244 426 L HN 0.506 nan 8.230 nan 0.000 0.433 427 I N 4.128 124.791 120.570 0.154 0.000 2.396 427 I HA 0.239 4.409 4.170 0.000 0.000 0.289 427 I C 0.234 176.337 176.117 -0.024 0.000 1.056 427 I CA -0.197 61.135 61.300 0.052 0.000 1.365 427 I CB 0.368 38.368 38.000 -0.000 0.000 1.407 427 I HN 0.515 nan 8.210 nan 0.000 0.509 428 R N 4.420 124.896 120.500 -0.041 0.000 2.803 428 R HA 0.800 5.140 4.340 0.000 0.000 0.276 428 R C 0.238 176.290 176.300 -0.413 0.000 0.978 428 R CA -0.469 55.531 56.100 -0.167 0.000 0.939 428 R CB 1.611 31.923 30.300 0.019 0.000 1.179 428 R HN 0.892 nan 8.270 nan 0.000 0.472 429 G N 1.497 109.894 108.800 -0.671 0.000 2.466 429 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 429 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 429 G C -0.807 173.740 174.900 -0.588 0.000 1.237 429 G CA -0.696 43.858 45.100 -0.910 0.000 0.954 429 G HN 0.493 nan 8.290 nan 0.000 0.580 430 R N 1.310 121.523 120.500 -0.479 0.000 2.594 430 R HA 0.412 4.752 4.340 0.000 0.000 0.272 430 R C -1.272 174.874 176.300 -0.256 0.000 1.074 430 R CA -0.636 55.274 56.100 -0.316 0.000 1.105 430 R CB 0.840 31.003 30.300 -0.228 0.000 1.008 430 R HN 0.354 nan 8.270 nan 0.000 0.472 431 P HA 0.019 nan 4.420 nan 0.000 0.239 431 P C 0.194 177.356 177.300 -0.229 0.000 1.188 431 P CA 0.611 63.599 63.100 -0.185 0.000 0.794 431 P CB 0.438 32.066 31.700 -0.120 0.000 0.937 432 K N 0.347 120.530 120.400 -0.362 0.000 2.217 432 K HA 0.026 4.346 4.320 0.000 0.000 0.202 432 K C 0.906 177.333 176.600 -0.287 0.000 1.051 432 K CA 0.948 56.983 56.287 -0.419 0.000 0.952 432 K CB 0.038 31.928 32.500 -1.018 0.000 0.736 432 K HN 0.435 nan 8.250 nan 0.000 0.453 436 T N -1.046 113.334 114.554 -0.292 0.000 2.864 436 T HA 0.733 5.083 4.350 0.000 0.000 0.289 436 T C 1.164 175.707 174.700 -0.261 0.000 1.082 436 T CA -0.861 61.021 62.100 -0.364 0.000 1.009 436 T CB 1.024 69.290 68.868 -1.003 0.000 1.234 436 T HN 0.738 nan 8.240 nan 0.000 0.526 437 I N -2.072 118.445 120.570 -0.088 0.000 3.578 437 I HA 0.381 4.551 4.170 0.000 0.000 0.295 437 I C 0.247 176.410 176.117 0.076 0.000 1.280 437 I CA -0.708 60.608 61.300 0.027 0.000 1.347 437 I CB -0.127 37.952 38.000 0.131 0.000 1.051 437 I HN 0.601 nan 8.210 nan 0.000 0.460 438 W N 0.908 122.175 121.300 -0.055 0.000 2.967 438 W HA 0.720 5.380 4.660 0.000 0.000 0.342 438 W C -1.336 175.131 176.519 -0.087 0.000 1.162 438 W CA -1.047 56.263 57.345 -0.058 0.000 1.085 438 W CB 0.610 30.038 29.460 -0.055 0.000 1.460 438 W HN -0.326 nan 8.180 nan 0.000 0.584 439 T N 1.570 116.283 114.554 0.266 0.000 2.971 439 T HA 0.480 4.830 4.350 0.000 0.000 0.304 439 T C -1.139 173.745 174.700 0.307 0.000 1.038 439 T CA -0.261 61.911 62.100 0.119 0.000 1.007 439 T CB 2.085 70.947 68.868 -0.010 0.000 1.055 439 T HN 0.537 nan 8.240 nan 0.000 0.451 440 S N 0.763 116.652 115.700 0.315 0.000 2.656 440 S HA 0.890 5.360 4.470 0.000 0.000 0.273 440 S C -1.108 173.575 174.600 0.138 0.000 1.168 440 S CA -0.495 57.834 58.200 0.215 0.000 0.817 440 S CB 1.721 65.043 63.200 0.205 0.000 1.146 440 S HN 1.085 nan 8.310 nan 0.000 0.475 441 G N 0.662 109.508 108.800 0.077 0.000 2.620 441 G HA2 0.611 4.571 3.960 0.000 0.000 0.301 441 G HA3 0.611 4.571 3.960 0.000 0.000 0.301 441 G C -1.022 173.898 174.900 0.034 0.000 1.347 441 G CA -0.279 44.859 45.100 0.063 0.000 0.971 441 G HN 0.626 nan 8.290 nan 0.000 0.488 442 S N -0.859 114.879 115.700 0.063 0.000 2.738 442 S HA 0.847 5.317 4.470 0.000 0.000 0.284 442 S C 0.297 174.929 174.600 0.052 0.000 1.146 442 S CA -0.310 57.914 58.200 0.039 0.000 0.997 442 S CB 1.390 64.637 63.200 0.077 0.000 1.081 442 S HN 1.332 nan 8.310 nan 0.000 0.553 443 S N 0.426 116.144 115.700 0.030 0.000 2.569 443 S HA 0.785 5.255 4.470 0.000 0.000 0.280 443 S C -0.808 173.826 174.600 0.056 0.000 1.111 443 S CA -0.911 57.327 58.200 0.064 0.000 0.887 443 S CB 0.870 64.068 63.200 -0.003 0.000 1.095 443 S HN 0.721 nan 8.310 nan 0.000 0.476 444 I N -0.561 120.072 120.570 0.104 0.000 3.002 444 I HA 0.928 5.098 4.170 0.000 0.000 0.310 444 I C -0.602 175.517 176.117 0.005 0.000 1.087 444 I CA -0.972 60.324 61.300 -0.007 0.000 1.017 444 I CB 2.259 40.289 38.000 0.049 0.000 1.226 444 I HN 0.893 nan 8.210 nan 0.000 0.443 445 S N 1.964 117.512 115.700 -0.253 0.000 2.579 445 S HA 0.823 5.293 4.470 0.000 0.000 0.272 445 S C -1.361 172.913 174.600 -0.544 0.000 1.141 445 S CA -0.596 57.531 58.200 -0.123 0.000 0.843 445 S CB 1.838 65.184 63.200 0.243 0.000 1.122 445 S HN 0.573 nan 8.310 nan 0.000 0.468 446 F N -0.342 119.374 119.950 -0.391 0.000 2.599 446 F HA 0.741 5.268 4.527 0.000 0.000 0.311 446 F C -0.069 175.624 175.800 -0.178 0.000 1.076 446 F CA -0.859 56.959 58.000 -0.304 0.000 0.937 446 F CB 1.818 40.548 39.000 -0.449 0.000 1.282 446 F HN 0.824 nan 8.300 nan 0.000 0.460 447 c N 0.929 119.601 118.600 0.120 0.000 2.614 447 c HA 0.654 5.224 4.570 0.000 0.000 0.320 447 c C 1.582 175.635 174.090 -0.062 0.000 1.200 447 c CA -0.134 56.159 56.329 -0.060 0.000 1.700 447 c CB 1.212 43.530 42.510 -0.320 0.000 2.275 447 c HN 1.078 nan 8.230 nan 0.000 0.492 448 G N 1.169 109.785 108.800 -0.307 0.000 2.976 448 G HA2 0.022 3.982 3.960 0.000 0.000 0.211 448 G HA3 0.022 3.982 3.960 0.000 0.000 0.211 448 G C 0.338 174.855 174.900 -0.638 0.000 1.319 448 G CA 1.704 46.377 45.100 -0.712 0.000 0.773 448 G HN 1.438 nan 8.290 nan 0.000 0.769 449 V N -0.501 119.161 119.914 -0.419 0.000 3.322 449 V HA -0.145 3.975 4.120 0.000 0.000 0.477 449 V C 0.577 176.487 176.094 -0.307 0.000 0.682 449 V CA 0.426 62.546 62.300 -0.300 0.000 2.020 449 V CB -0.495 31.199 31.823 -0.214 0.000 2.473 449 V HN 0.793 nan 8.190 nan 0.000 0.500 450 N N 1.139 119.711 118.700 -0.213 0.000 2.299 450 N HA 0.096 4.836 4.740 0.000 0.000 0.187 450 N C 0.882 176.315 175.510 -0.128 0.000 1.099 450 N CA 0.854 53.795 53.050 -0.181 0.000 0.867 450 N CB 0.431 38.832 38.487 -0.144 0.000 0.974 450 N HN 1.002 nan 8.380 nan 0.000 0.477 451 S N -1.219 114.417 115.700 -0.107 0.000 2.566 451 S HA 0.291 4.761 4.470 0.000 0.000 0.277 451 S C 0.076 174.644 174.600 -0.054 0.000 1.150 451 S CA -0.714 57.446 58.200 -0.066 0.000 1.032 451 S CB 0.817 63.990 63.200 -0.046 0.000 1.157 451 S HN -0.025 nan 8.310 nan 0.000 0.507 452 D N 0.509 120.897 120.400 -0.021 0.000 2.348 452 D HA 0.639 5.279 4.640 0.000 0.000 0.249 452 D C -0.020 176.299 176.300 0.030 0.000 1.110 452 D CA 0.200 54.202 54.000 0.004 0.000 0.967 452 D CB 1.648 42.457 40.800 0.015 0.000 1.139 452 D HN 0.814 nan 8.370 nan 0.000 0.466 453 T N -2.487 112.107 114.554 0.066 0.000 2.754 453 T HA 0.684 5.034 4.350 0.000 0.000 0.296 453 T C -0.523 174.273 174.700 0.161 0.000 1.205 453 T CA -0.768 61.407 62.100 0.124 0.000 1.009 453 T CB 0.988 69.938 68.868 0.137 0.000 1.368 453 T HN 0.320 nan 8.240 nan 0.000 0.509 454 V N -2.455 117.604 119.914 0.241 0.000 3.147 454 V HA 0.972 5.092 4.120 0.000 0.000 0.306 454 V C 0.150 176.471 176.094 0.379 0.000 1.209 454 V CA -0.596 61.850 62.300 0.244 0.000 1.023 454 V CB 1.381 33.299 31.823 0.158 0.000 1.059 454 V HN 1.477 nan 8.190 nan 0.000 0.435 455 G N 0.552 109.547 108.800 0.325 0.000 2.448 455 G HA2 0.625 4.585 3.960 0.000 0.000 0.285 455 G HA3 0.625 4.585 3.960 0.000 0.000 0.285 455 G C -1.379 173.748 174.900 0.378 0.000 1.176 455 G CA -0.206 45.127 45.100 0.388 0.000 0.852 455 G HN 1.145 nan 8.290 nan 0.000 0.530 456 W N -0.424 120.900 121.300 0.040 0.000 2.882 456 W HA 0.607 5.267 4.660 0.000 0.000 0.435 456 W C -0.998 175.363 176.519 -0.264 0.000 0.998 456 W CA -0.828 56.328 57.345 -0.315 0.000 1.293 456 W CB 1.055 29.998 29.460 -0.862 0.000 1.425 456 W HN 0.683 nan 8.180 nan 0.000 0.633 457 S N 1.769 117.005 115.700 -0.774 0.000 2.756 457 S HA 0.488 4.958 4.470 0.000 0.000 0.303 457 S C -1.453 172.744 174.600 -0.671 0.000 1.135 457 S CA -0.439 57.474 58.200 -0.477 0.000 1.066 457 S CB 0.148 63.106 63.200 -0.404 0.000 1.008 457 S HN 0.314 nan 8.310 nan 0.000 0.482 458 W N 6.639 127.936 121.300 -0.005 0.000 2.147 458 W HA 0.298 4.958 4.660 0.000 0.000 0.325 458 W C -2.646 173.900 176.519 0.045 0.000 0.855 458 W CA -1.883 55.469 57.345 0.012 0.000 1.642 458 W CB 0.509 30.075 29.460 0.177 0.000 1.750 458 W HN 0.511 nan 8.180 nan 0.000 0.359 459 P HA 0.064 nan 4.420 nan 0.000 0.277 459 P C 0.772 178.156 177.300 0.140 0.000 1.271 459 P CA 0.012 63.185 63.100 0.122 0.000 0.795 459 P CB 1.484 33.199 31.700 0.026 0.000 1.101 460 D N -0.164 120.329 120.400 0.154 0.000 2.092 460 D HA -0.118 4.522 4.640 0.000 0.000 0.193 460 D C 1.431 177.810 176.300 0.132 0.000 0.994 460 D CA 2.771 56.864 54.000 0.155 0.000 0.828 460 D CB -0.700 40.211 40.800 0.185 0.000 0.963 460 D HN 0.637 nan 8.370 nan 0.000 0.450 461 G N -0.749 108.124 108.800 0.122 0.000 2.217 461 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 461 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 461 G C 0.465 175.448 174.900 0.137 0.000 0.990 461 G CA 0.545 45.707 45.100 0.103 0.000 0.627 461 G HN 0.802 nan 8.290 nan 0.000 0.522 462 A N 0.511 123.442 122.820 0.186 0.000 2.386 462 A HA 0.595 4.915 4.320 0.000 0.000 0.248 462 A C 0.505 178.246 177.584 0.262 0.000 1.082 462 A CA 0.729 52.926 52.037 0.265 0.000 0.789 462 A CB 0.173 19.384 19.000 0.351 0.000 1.025 462 A HN 1.193 nan 8.150 nan 0.000 0.490 463 E N 2.375 122.760 120.200 0.308 0.000 2.113 463 E HA 0.580 4.930 4.350 0.000 0.000 0.273 463 E C -1.011 175.812 176.600 0.372 0.000 0.924 463 E CA -0.607 55.951 56.400 0.263 0.000 0.764 463 E CB 0.817 30.621 29.700 0.174 0.000 1.104 463 E HN 0.514 nan 8.360 nan 0.000 0.406 464 L N 3.013 124.400 121.223 0.273 0.000 2.365 464 L HA 0.585 4.925 4.340 0.000 0.000 0.267 464 L C -1.512 175.472 176.870 0.190 0.000 1.033 464 L CA -2.324 52.672 54.840 0.260 0.000 0.802 464 L CB 0.204 42.297 42.059 0.057 0.000 1.267 464 L HN 0.591 nan 8.230 nan 0.000 0.457 465 P HA 0.286 nan 4.420 nan 0.000 0.275 465 P C -0.977 176.616 177.300 0.488 0.000 1.266 465 P CA -0.304 62.934 63.100 0.230 0.000 0.793 465 P CB 0.671 32.458 31.700 0.145 0.000 1.074 466 F N -0.722 119.397 119.950 0.282 0.000 2.403 466 F HA 0.172 4.699 4.527 0.000 0.000 0.326 466 F C 2.120 178.004 175.800 0.140 0.000 1.099 466 F CA -1.011 57.115 58.000 0.210 0.000 1.036 466 F CB -0.617 38.515 39.000 0.220 0.000 1.336 466 F HN 0.223 nan 8.300 nan 0.000 0.497 467 T N 1.129 115.811 114.554 0.213 0.000 2.918 467 T HA -0.040 4.310 4.350 0.000 0.000 0.271 467 T C 0.788 175.575 174.700 0.145 0.000 1.104 467 T CA 1.092 63.262 62.100 0.116 0.000 1.114 467 T CB -0.621 68.263 68.868 0.027 0.000 0.855 467 T HN 0.388 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.705 120.570 0.225 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.430 61.300 0.216 0.000 1.566 468 I CB 0.000 38.102 38.000 0.169 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494