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 1ia2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 6.199 127.423 121.223 0.001 0.000 2.292 2 L HA 0.539 4.897 4.340 0.030 0.000 0.284 2 L C -0.120 176.753 176.870 0.005 0.000 1.065 2 L CA 0.360 55.202 54.840 0.003 0.000 0.806 2 L CB 0.785 42.846 42.059 0.002 0.000 1.175 2 L HN 0.729 nan 8.230 nan 0.000 0.431 3 K N 3.911 124.316 120.400 0.007 0.000 3.602 3 K HA -0.157 4.180 4.320 0.030 0.000 0.274 3 K C -2.139 174.469 176.600 0.013 0.000 0.864 3 K CA 0.483 56.777 56.287 0.011 0.000 0.682 3 K CB -1.795 30.710 32.500 0.010 0.000 1.576 3 K HN 0.627 nan 8.250 nan 0.000 0.447 4 P HA 0.067 nan 4.420 nan 0.000 0.272 4 P C -0.009 177.304 177.300 0.022 0.000 1.230 4 P CA -0.261 62.844 63.100 0.008 0.000 0.788 4 P CB 0.594 32.291 31.700 -0.005 0.000 0.949 5 N N 0.199 118.918 118.700 0.032 0.000 2.530 5 N HA 0.230 4.988 4.740 0.030 0.000 0.273 5 N C -0.278 175.264 175.510 0.054 0.000 1.173 5 N CA -0.124 52.973 53.050 0.079 0.000 0.967 5 N CB 0.660 39.226 38.487 0.131 0.000 1.109 5 N HN 0.152 nan 8.380 nan 0.000 0.453 6 V N 0.472 120.438 119.914 0.086 0.000 2.815 6 V HA 0.796 4.934 4.120 0.030 0.000 0.314 6 V C -0.111 176.040 176.094 0.095 0.000 1.064 6 V CA -0.911 61.413 62.300 0.041 0.000 0.952 6 V CB 1.814 33.671 31.823 0.056 0.000 1.020 6 V HN 0.785 nan 8.190 nan 0.000 0.439 7 A N 3.732 126.561 122.820 0.014 0.000 2.365 7 A HA 0.874 5.211 4.320 0.030 0.000 0.318 7 A C -0.931 176.775 177.584 0.204 0.000 1.091 7 A CA -0.594 51.515 52.037 0.119 0.000 0.763 7 A CB 1.045 20.095 19.000 0.084 0.000 1.248 7 A HN 0.726 nan 8.150 nan 0.000 0.442 8 I N 1.944 122.626 120.570 0.188 0.000 2.385 8 I HA 0.425 4.613 4.170 0.030 0.000 0.294 8 I C -0.435 175.861 176.117 0.297 0.000 0.988 8 I CA -0.312 61.137 61.300 0.249 0.000 1.265 8 I CB 1.411 39.473 38.000 0.103 0.000 1.388 8 I HN 0.640 nan 8.210 nan 0.000 0.480 9 I N 7.467 128.284 120.570 0.413 0.000 2.466 9 I HA 0.648 4.835 4.170 0.030 0.000 0.289 9 I C -1.526 174.793 176.117 0.337 0.000 1.026 9 I CA -0.426 61.096 61.300 0.369 0.000 1.078 9 I CB 1.636 39.879 38.000 0.406 0.000 1.249 9 I HN 0.378 nan 8.210 nan 0.000 0.429 10 V N 6.418 126.444 119.914 0.186 0.000 3.178 10 V HA 0.889 5.027 4.120 0.030 0.000 0.302 10 V C -1.369 174.765 176.094 0.066 0.000 1.262 10 V CA -0.236 62.102 62.300 0.062 0.000 1.030 10 V CB 2.279 33.894 31.823 -0.346 0.000 1.074 10 V HN 0.859 nan 8.190 nan 0.000 0.438 11 A N 3.541 126.400 122.820 0.064 0.000 2.318 11 A HA 1.021 5.358 4.320 0.030 0.000 0.317 11 A C -0.330 177.294 177.584 0.066 0.000 1.159 11 A CA 0.073 52.136 52.037 0.044 0.000 0.799 11 A CB 1.299 20.337 19.000 0.064 0.000 1.194 11 A HN 2.116 nan 8.150 nan 0.000 0.479 12 A N 1.865 124.650 122.820 -0.058 0.000 2.475 12 A HA 0.681 5.019 4.320 0.030 0.000 0.301 12 A C -1.200 176.302 177.584 -0.136 0.000 1.059 12 A CA -0.534 51.486 52.037 -0.027 0.000 0.710 12 A CB 1.173 20.114 19.000 -0.097 0.000 1.288 12 A HN 1.477 nan 8.150 nan 0.000 0.408 13 L N 1.925 123.118 121.223 -0.050 0.000 2.281 13 L HA 0.375 4.733 4.340 0.030 0.000 0.285 13 L C 0.230 177.120 176.870 0.032 0.000 1.074 13 L CA 0.206 55.008 54.840 -0.063 0.000 0.817 13 L CB 0.252 42.355 42.059 0.074 0.000 1.168 13 L HN 0.656 nan 8.230 nan 0.000 0.434 14 K N 6.315 126.725 120.400 0.018 0.000 2.168 14 K HA 0.298 4.635 4.320 0.030 0.000 0.258 14 K C -1.711 174.929 176.600 0.066 0.000 1.010 14 K CA -1.333 54.980 56.287 0.043 0.000 0.929 14 K CB 0.609 33.131 32.500 0.037 0.000 0.998 14 K HN 0.452 nan 8.250 nan 0.000 0.479 15 P HA 0.032 nan 4.420 nan 0.000 0.239 15 P C 0.615 177.942 177.300 0.044 0.000 1.188 15 P CA 0.472 63.600 63.100 0.047 0.000 0.794 15 P CB 0.238 31.960 31.700 0.037 0.000 0.937 16 A N 0.384 123.248 122.820 0.073 0.000 2.066 16 A HA 0.047 4.384 4.320 0.030 0.000 0.218 16 A C 1.093 178.767 177.584 0.149 0.000 1.157 16 A CA 0.615 52.703 52.037 0.085 0.000 0.670 16 A CB -1.104 17.975 19.000 0.132 0.000 0.804 16 A HN 0.167 nan 8.150 nan 0.000 0.453 17 L N -2.227 119.074 121.223 0.131 0.000 3.600 17 L HA -0.158 4.200 4.340 0.030 0.000 0.424 17 L C 0.739 177.693 176.870 0.140 0.000 1.260 17 L CA -0.317 54.558 54.840 0.059 0.000 0.883 17 L CB -2.419 39.591 42.059 -0.083 0.000 1.895 17 L HN 0.441 nan 8.230 nan 0.000 0.827 18 G N 0.749 109.661 108.800 0.187 0.000 2.406 18 G HA2 0.496 4.474 3.960 0.030 0.000 0.251 18 G HA3 0.496 4.474 3.960 0.030 0.000 0.251 18 G C 0.850 175.725 174.900 -0.041 0.000 1.271 18 G CA 0.139 45.159 45.100 -0.134 0.000 0.859 18 G HN 0.632 nan 8.290 nan 0.000 0.540 19 I N -0.216 120.228 120.570 -0.209 0.000 4.439 19 I HA 0.563 4.751 4.170 0.030 0.000 0.331 19 I C 0.612 176.539 176.117 -0.316 0.000 1.345 19 I CA -0.192 61.032 61.300 -0.127 0.000 1.193 19 I CB 0.799 38.754 38.000 -0.075 0.000 1.221 19 I HN 0.619 nan 8.210 nan 0.000 0.429 20 G N 0.405 108.986 108.800 -0.364 0.000 2.559 20 G HA2 0.517 4.495 3.960 0.030 0.000 0.291 20 G HA3 0.517 4.495 3.960 0.030 0.000 0.291 20 G C -2.492 172.291 174.900 -0.194 0.000 1.424 20 G CA -0.588 44.318 45.100 -0.323 0.000 0.786 20 G HN 0.107 nan 8.290 nan 0.000 0.485 21 Y N -0.014 120.110 120.300 -0.292 0.000 2.299 21 Y HA 0.429 4.997 4.550 0.029 0.000 0.318 21 Y C 0.335 176.138 175.900 -0.162 0.000 1.205 21 Y CA 0.539 58.513 58.100 -0.211 0.000 1.106 21 Y CB 1.054 39.397 38.460 -0.196 0.000 1.246 21 Y HN 1.718 nan 8.280 nan 0.000 0.415 22 K N 3.096 123.122 120.400 -0.623 0.000 3.278 22 K HA -0.016 4.322 4.320 0.030 0.000 0.270 22 K C 1.205 177.653 176.600 -0.252 0.000 0.955 22 K CA 1.751 57.753 56.287 -0.475 0.000 0.723 22 K CB -2.580 29.549 32.500 -0.618 0.000 1.382 22 K HN 2.549 nan 8.250 nan 0.000 0.461 23 G N -1.852 106.826 108.800 -0.204 0.000 2.184 23 G HA2 -0.169 3.808 3.960 0.030 0.000 0.264 23 G HA3 -0.169 3.808 3.960 0.030 0.000 0.264 23 G C 0.148 174.961 174.900 -0.144 0.000 0.975 23 G CA 1.391 46.401 45.100 -0.150 0.000 0.642 23 G HN 2.161 nan 8.290 nan 0.000 0.536 24 K N -0.864 119.439 120.400 -0.161 0.000 2.400 24 K HA 0.849 5.186 4.320 0.030 0.000 0.246 24 K C -0.064 176.370 176.600 -0.277 0.000 0.995 24 K CA -1.371 54.806 56.287 -0.182 0.000 0.840 24 K CB 0.821 33.238 32.500 -0.138 0.000 1.293 24 K HN 0.071 nan 8.250 nan 0.000 0.445 25 M N 2.146 121.519 119.600 -0.379 0.000 2.217 25 M HA 0.226 4.724 4.480 0.030 0.000 0.354 25 M C -1.618 174.234 176.300 -0.746 0.000 1.225 25 M CA -1.706 53.163 55.300 -0.719 0.000 1.137 25 M CB 0.876 33.019 32.600 -0.761 0.000 1.576 25 M HN 0.518 nan 8.290 nan 0.000 0.461 26 P HA 0.067 nan 4.420 nan 0.000 0.255 26 P C -1.617 175.507 177.300 -0.293 0.000 1.357 26 P CA 0.453 63.233 63.100 -0.534 0.000 0.839 26 P CB -0.451 31.005 31.700 -0.407 0.000 1.356 27 W N -1.695 119.489 121.300 -0.193 0.000 3.066 27 W HA 0.598 5.276 4.660 0.030 0.000 0.330 27 W C -1.304 175.092 176.519 -0.205 0.000 1.253 27 W CA -1.304 55.871 57.345 -0.282 0.000 1.187 27 W CB 0.796 29.794 29.460 -0.770 0.000 1.434 27 W HN -0.348 nan 8.180 nan 0.000 0.572 28 R N 2.326 122.915 120.500 0.147 0.000 2.521 28 R HA 0.543 4.900 4.340 0.030 0.000 0.295 28 R C -1.856 174.504 176.300 0.100 0.000 1.183 28 R CA -0.558 55.597 56.100 0.091 0.000 0.957 28 R CB 0.657 30.990 30.300 0.056 0.000 1.171 28 R HN 0.769 nan 8.270 nan 0.000 0.494 29 L N 5.690 126.956 121.223 0.071 0.000 2.337 29 L HA 0.458 4.816 4.340 0.030 0.000 0.269 29 L C 1.291 178.201 176.870 0.067 0.000 1.018 29 L CA -0.689 54.160 54.840 0.016 0.000 0.876 29 L CB 1.616 43.505 42.059 -0.284 0.000 1.236 29 L HN 0.590 nan 8.230 nan 0.000 0.436 30 R N 1.254 121.821 120.500 0.110 0.000 2.081 30 R HA -0.132 4.226 4.340 0.030 0.000 0.235 30 R C 1.704 178.095 176.300 0.151 0.000 1.131 30 R CA 1.547 57.712 56.100 0.108 0.000 0.960 30 R CB 0.045 30.401 30.300 0.094 0.000 0.856 30 R HN 0.499 nan 8.270 nan 0.000 0.436 31 K N 0.184 120.713 120.400 0.216 0.000 2.097 31 K HA -0.137 4.201 4.320 0.030 0.000 0.205 31 K C 2.064 178.872 176.600 0.346 0.000 1.050 31 K CA 0.839 57.289 56.287 0.271 0.000 0.938 31 K CB 0.007 32.677 32.500 0.282 0.000 0.718 31 K HN 0.099 nan 8.250 nan 0.000 0.442 32 E N 1.356 121.748 120.200 0.321 0.000 2.077 32 E HA -0.171 4.196 4.350 0.030 0.000 0.193 32 E C 1.900 178.669 176.600 0.282 0.000 0.989 32 E CA 1.125 57.692 56.400 0.278 0.000 0.800 32 E CB -0.041 29.567 29.700 -0.153 0.000 0.746 32 E HN 0.297 nan 8.360 nan 0.000 0.452 33 I N 0.165 120.845 120.570 0.183 0.000 2.208 33 I HA -0.275 3.913 4.170 0.030 0.000 0.245 33 I C 2.855 179.115 176.117 0.238 0.000 1.097 33 I CA 1.068 62.478 61.300 0.183 0.000 1.363 33 I CB -0.405 37.652 38.000 0.094 0.000 1.051 33 I HN 0.028 nan 8.210 nan 0.000 0.413 34 R N 0.168 120.786 120.500 0.196 0.000 2.096 34 R HA -0.240 4.117 4.340 0.030 0.000 0.235 34 R C 2.517 178.909 176.300 0.154 0.000 1.127 34 R CA 1.796 57.987 56.100 0.152 0.000 0.968 34 R CB -0.410 29.972 30.300 0.137 0.000 0.861 34 R HN 0.407 nan 8.270 nan 0.000 0.440 35 Y N 0.022 120.368 120.300 0.076 0.000 2.145 35 Y HA -0.284 4.285 4.550 0.030 0.000 0.286 35 Y C 1.908 177.785 175.900 -0.038 0.000 1.145 35 Y CA 1.908 59.980 58.100 -0.046 0.000 1.148 35 Y CB -0.565 37.780 38.460 -0.191 0.000 0.981 35 Y HN 0.108 nan 8.280 nan 0.000 0.507 36 F N 1.726 121.669 119.950 -0.012 0.000 2.065 36 F HA -0.292 4.252 4.527 0.029 0.000 0.298 36 F C 2.565 178.232 175.800 -0.221 0.000 1.112 36 F CA 2.637 60.548 58.000 -0.148 0.000 1.212 36 F CB -0.703 38.304 39.000 0.011 0.000 0.975 36 F HN 0.077 nan 8.300 nan 0.000 0.476 37 K N 0.124 120.425 120.400 -0.165 0.000 2.044 37 K HA -0.252 4.086 4.320 0.030 0.000 0.210 37 K C 1.828 178.236 176.600 -0.320 0.000 1.049 37 K CA 2.246 58.377 56.287 -0.260 0.000 0.927 37 K CB -0.526 31.947 32.500 -0.045 0.000 0.713 37 K HN 0.289 nan 8.250 nan 0.000 0.443 38 D N 0.287 120.535 120.400 -0.253 0.000 2.097 38 D HA -0.131 4.527 4.640 0.030 0.000 0.195 38 D C 2.041 178.140 176.300 -0.335 0.000 0.989 38 D CA 1.201 55.059 54.000 -0.237 0.000 0.827 38 D CB -0.233 40.470 40.800 -0.162 0.000 0.966 38 D HN 0.080 nan 8.370 nan 0.000 0.456 39 V N 1.164 120.764 119.914 -0.524 0.000 2.358 39 V HA -0.219 3.919 4.120 0.030 0.000 0.246 39 V C 2.703 178.428 176.094 -0.615 0.000 1.047 39 V CA 2.173 64.147 62.300 -0.543 0.000 1.035 39 V CB -0.989 30.380 31.823 -0.756 0.000 0.658 39 V HN 0.386 nan 8.190 nan 0.000 0.452 40 T N -1.567 112.472 114.554 -0.859 0.000 2.962 40 T HA -0.170 4.197 4.350 0.030 0.000 0.270 40 T C 1.727 176.188 174.700 -0.399 0.000 1.088 40 T CA 1.922 63.477 62.100 -0.910 0.000 1.127 40 T CB -0.481 67.745 68.868 -1.070 0.000 0.883 40 T HN 0.648 nan 8.240 nan 0.000 0.493 41 T N -0.885 113.488 114.554 -0.302 0.000 3.021 41 T HA 0.256 4.623 4.350 0.030 0.000 0.245 41 T C 1.176 175.819 174.700 -0.095 0.000 1.028 41 T CA -0.488 61.518 62.100 -0.157 0.000 1.139 41 T CB -0.132 68.656 68.868 -0.134 0.000 0.884 41 T HN 0.190 nan 8.240 nan 0.000 0.457 42 R N 3.002 123.435 120.500 -0.111 0.000 2.590 42 R HA 0.418 4.775 4.340 0.030 0.000 0.274 42 R C 0.223 176.495 176.300 -0.046 0.000 1.061 42 R CA 0.394 56.451 56.100 -0.072 0.000 1.081 42 R CB 0.450 30.702 30.300 -0.080 0.000 0.984 42 R HN 0.662 nan 8.270 nan 0.000 0.448 43 T N -2.809 111.721 114.554 -0.040 0.000 2.901 43 T HA 0.339 4.707 4.350 0.030 0.000 0.293 43 T C 0.908 175.582 174.700 -0.043 0.000 1.084 43 T CA -0.615 61.462 62.100 -0.038 0.000 1.008 43 T CB 1.982 70.836 68.868 -0.024 0.000 1.170 43 T HN 0.598 nan 8.240 nan 0.000 0.509 44 T N -3.280 111.245 114.554 -0.048 0.000 2.978 44 T HA 0.440 4.807 4.350 0.030 0.000 0.248 44 T C 0.922 175.602 174.700 -0.034 0.000 1.018 44 T CA 0.522 62.596 62.100 -0.044 0.000 1.026 44 T CB -0.426 68.409 68.868 -0.055 0.000 1.032 44 T HN 1.014 nan 8.240 nan 0.000 0.485 45 K N 2.577 122.957 120.400 -0.033 0.000 2.107 45 K HA 0.636 4.974 4.320 0.030 0.000 0.251 45 K C -1.333 175.255 176.600 -0.020 0.000 1.012 45 K CA -1.418 54.854 56.287 -0.026 0.000 0.920 45 K CB -0.775 31.709 32.500 -0.027 0.000 1.033 45 K HN 0.230 nan 8.250 nan 0.000 0.478 46 P HA -0.131 nan 4.420 nan 0.000 0.210 46 P C -0.128 177.165 177.300 -0.011 0.000 1.192 46 P CA 1.052 64.144 63.100 -0.013 0.000 0.913 46 P CB 0.250 31.944 31.700 -0.011 0.000 0.774 47 N N 0.375 119.069 118.700 -0.010 0.000 2.558 47 N HA 0.098 4.855 4.740 0.030 0.000 0.281 47 N C 0.248 175.754 175.510 -0.007 0.000 1.219 47 N CA 0.148 53.194 53.050 -0.007 0.000 0.942 47 N CB 0.411 38.895 38.487 -0.006 0.000 1.241 47 N HN 0.364 nan 8.380 nan 0.000 0.511 48 T N -1.474 113.074 114.554 -0.009 0.000 2.940 48 T HA 0.686 5.054 4.350 0.030 0.000 0.288 48 T C 0.029 174.726 174.700 -0.005 0.000 1.045 48 T CA -0.832 61.263 62.100 -0.008 0.000 1.018 48 T CB 2.484 71.344 68.868 -0.013 0.000 1.151 48 T HN 0.271 nan 8.240 nan 0.000 0.529 49 R N 0.493 120.994 120.500 0.002 0.000 2.831 49 R HA 0.665 5.023 4.340 0.030 0.000 0.266 49 R C -1.206 175.109 176.300 0.024 0.000 1.051 49 R CA -1.106 55.000 56.100 0.010 0.000 0.943 49 R CB 0.839 31.147 30.300 0.014 0.000 1.228 49 R HN 0.492 nan 8.270 nan 0.000 0.467 50 N N -0.795 117.934 118.700 0.047 0.000 2.483 50 N HA 0.626 5.383 4.740 0.030 0.000 0.285 50 N C -1.233 174.338 175.510 0.102 0.000 1.210 50 N CA -0.551 52.557 53.050 0.098 0.000 0.931 50 N CB 1.955 40.562 38.487 0.199 0.000 1.220 50 N HN 0.722 nan 8.380 nan 0.000 0.542 51 A N -0.029 122.868 122.820 0.129 0.000 2.365 51 A HA 0.669 5.006 4.320 0.030 0.000 0.318 51 A C -0.565 177.133 177.584 0.189 0.000 1.091 51 A CA -0.659 51.448 52.037 0.116 0.000 0.763 51 A CB 0.754 19.797 19.000 0.072 0.000 1.248 51 A HN 0.407 nan 8.150 nan 0.000 0.442 52 V N 0.188 120.201 119.914 0.166 0.000 2.555 52 V HA 0.795 4.932 4.120 0.030 0.000 0.302 52 V C -0.507 175.685 176.094 0.164 0.000 1.038 52 V CA -0.618 61.806 62.300 0.205 0.000 0.887 52 V CB 1.052 32.990 31.823 0.193 0.000 0.991 52 V HN 0.676 nan 8.190 nan 0.000 0.434 53 I N 5.955 126.626 120.570 0.167 0.000 2.474 53 I HA 0.698 4.885 4.170 0.030 0.000 0.294 53 I C -0.047 176.132 176.117 0.102 0.000 1.005 53 I CA -0.594 60.772 61.300 0.110 0.000 1.113 53 I CB 1.986 40.039 38.000 0.089 0.000 1.289 53 I HN 0.885 nan 8.210 nan 0.000 0.436 54 M N 3.686 123.331 119.600 0.074 0.000 2.618 54 M HA 0.763 5.260 4.480 0.030 0.000 0.281 54 M C -0.608 175.700 176.300 0.014 0.000 1.267 54 M CA -0.691 54.638 55.300 0.049 0.000 0.845 54 M CB 2.049 34.729 32.600 0.133 0.000 1.732 54 M HN 0.486 nan 8.290 nan 0.000 0.461 55 G N 0.598 109.385 108.800 -0.022 0.000 2.507 55 G HA2 0.339 4.317 3.960 0.030 0.000 0.271 55 G HA3 0.339 4.317 3.960 0.030 0.000 0.271 55 G C 0.261 175.165 174.900 0.007 0.000 1.189 55 G CA -0.641 44.435 45.100 -0.040 0.000 0.859 55 G HN 1.023 nan 8.290 nan 0.000 0.542 56 R N 0.457 120.930 120.500 -0.045 0.000 2.117 56 R HA -0.125 4.233 4.340 0.030 0.000 0.243 56 R C 2.182 178.538 176.300 0.092 0.000 1.143 56 R CA 1.797 57.898 56.100 0.000 0.000 0.968 56 R CB -0.198 30.006 30.300 -0.159 0.000 0.863 56 R HN 0.587 nan 8.270 nan 0.000 0.444 57 K N -0.863 119.551 120.400 0.023 0.000 2.097 57 K HA -0.074 4.264 4.320 0.030 0.000 0.206 57 K C 2.048 178.672 176.600 0.040 0.000 1.049 57 K CA 1.918 58.217 56.287 0.020 0.000 0.933 57 K CB -0.043 32.443 32.500 -0.024 0.000 0.717 57 K HN 0.205 nan 8.250 nan 0.000 0.442 58 T N 0.616 115.198 114.554 0.046 0.000 2.737 58 T HA -0.178 4.190 4.350 0.030 0.000 0.265 58 T C 1.194 175.971 174.700 0.127 0.000 1.038 58 T CA 0.916 63.045 62.100 0.049 0.000 1.144 58 T CB -0.255 68.622 68.868 0.015 0.000 0.866 58 T HN 0.452 nan 8.240 nan 0.000 0.434 59 W N 2.255 123.558 121.300 0.005 0.000 2.317 59 W HA -0.192 4.485 4.660 0.029 0.000 0.318 59 W C 1.809 178.349 176.519 0.035 0.000 1.227 59 W CA 1.531 58.901 57.345 0.040 0.000 1.269 59 W CB -0.245 29.256 29.460 0.068 0.000 1.155 59 W HN 0.391 nan 8.180 nan 0.000 0.484 60 E N -0.037 120.261 120.200 0.162 0.000 2.267 60 E HA -0.174 4.194 4.350 0.030 0.000 0.197 60 E C 2.142 178.705 176.600 -0.062 0.000 0.998 60 E CA 1.475 57.890 56.400 0.025 0.000 0.830 60 E CB -0.283 29.472 29.700 0.092 0.000 0.751 60 E HN 0.081 nan 8.360 nan 0.000 0.491 61 S N 0.291 115.962 115.700 -0.049 0.000 2.522 61 S HA 0.056 4.544 4.470 0.030 0.000 0.227 61 S C 0.769 175.320 174.600 -0.082 0.000 0.986 61 S CA 0.201 58.364 58.200 -0.061 0.000 0.929 61 S CB 0.101 63.270 63.200 -0.051 0.000 0.769 61 S HN 0.130 nan 8.310 nan 0.000 0.529 62 I N 2.741 123.228 120.570 -0.139 0.000 2.428 62 I HA 0.241 4.429 4.170 0.030 0.000 0.289 62 I C -2.503 173.526 176.117 -0.146 0.000 1.019 62 I CA -2.670 58.553 61.300 -0.127 0.000 1.351 62 I CB 0.920 38.783 38.000 -0.228 0.000 1.412 62 I HN -0.152 nan 8.210 nan 0.000 0.513 63 P HA -0.037 nan 4.420 nan 0.000 0.265 63 P C 0.271 177.444 177.300 -0.212 0.000 1.193 63 P CA -0.178 62.869 63.100 -0.087 0.000 0.765 63 P CB 0.465 32.182 31.700 0.029 0.000 0.823 64 Q N 3.235 122.894 119.800 -0.236 0.000 2.217 64 Q HA -0.268 4.090 4.340 0.030 0.000 0.209 64 Q C 0.695 176.536 176.000 -0.265 0.000 0.988 64 Q CA 1.798 57.455 55.803 -0.243 0.000 0.878 64 Q CB -0.517 28.123 28.738 -0.162 0.000 0.909 64 Q HN 0.280 nan 8.270 nan 0.000 0.424 65 K N -0.090 120.071 120.400 -0.398 0.000 2.366 65 K HA 0.011 4.349 4.320 0.030 0.000 0.198 65 K C 0.631 176.973 176.600 -0.431 0.000 1.044 65 K CA 0.839 56.836 56.287 -0.484 0.000 0.973 65 K CB 0.114 32.143 32.500 -0.784 0.000 0.767 65 K HN 0.257 nan 8.250 nan 0.000 0.475 66 F N 1.358 121.249 119.950 -0.097 0.000 2.664 66 F HA 0.222 4.767 4.527 0.030 0.000 0.303 66 F C 0.241 175.968 175.800 -0.121 0.000 1.092 66 F CA -0.757 57.190 58.000 -0.088 0.000 1.305 66 F CB -0.076 38.880 39.000 -0.073 0.000 1.054 66 F HN -0.117 nan 8.300 nan 0.000 0.565 67 R N 0.789 121.246 120.500 -0.071 0.000 2.670 67 R HA 0.625 4.983 4.340 0.030 0.000 0.289 67 R C -3.138 173.149 176.300 -0.021 0.000 0.965 67 R CA -1.766 54.220 56.100 -0.190 0.000 0.899 67 R CB 1.163 31.006 30.300 -0.762 0.000 1.173 67 R HN -0.190 nan 8.270 nan 0.000 0.456 68 P HA 0.160 nan 4.420 nan 0.000 0.276 68 P C -0.234 177.168 177.300 0.169 0.000 1.252 68 P CA -0.633 62.631 63.100 0.273 0.000 0.802 68 P CB 0.790 32.710 31.700 0.367 0.000 1.035 69 L N 2.467 123.810 121.223 0.201 0.000 2.559 69 L HA 0.112 4.470 4.340 0.030 0.000 0.274 69 L C -1.696 175.241 176.870 0.111 0.000 1.205 69 L CA -1.505 53.420 54.840 0.142 0.000 0.907 69 L CB -0.512 41.648 42.059 0.168 0.000 1.153 69 L HN 0.274 nan 8.230 nan 0.000 0.490 70 P HA 0.053 nan 4.420 nan 0.000 0.272 70 P C -0.342 176.978 177.300 0.033 0.000 1.223 70 P CA -0.057 63.077 63.100 0.057 0.000 0.784 70 P CB 0.589 32.318 31.700 0.048 0.000 0.923 71 D N -1.129 119.288 120.400 0.028 0.000 3.079 71 D HA -0.178 4.480 4.640 0.030 0.000 0.214 71 D C -0.074 176.233 176.300 0.010 0.000 1.145 71 D CA 1.236 55.243 54.000 0.012 0.000 0.958 71 D CB -0.999 39.797 40.800 -0.007 0.000 1.117 71 D HN 0.559 nan 8.370 nan 0.000 0.416 72 R N -0.453 120.064 120.500 0.029 0.000 2.725 72 R HA 0.543 4.901 4.340 0.030 0.000 0.277 72 R C -0.634 175.703 176.300 0.061 0.000 0.987 72 R CA -0.986 55.137 56.100 0.038 0.000 0.901 72 R CB 1.833 32.152 30.300 0.032 0.000 1.207 72 R HN -0.024 nan 8.270 nan 0.000 0.463 73 L N 2.272 123.530 121.223 0.058 0.000 2.360 73 L HA 0.245 4.603 4.340 0.030 0.000 0.276 73 L C -0.680 176.235 176.870 0.076 0.000 1.121 73 L CA 0.481 55.354 54.840 0.056 0.000 0.845 73 L CB 0.392 42.475 42.059 0.039 0.000 1.143 73 L HN 0.514 nan 8.230 nan 0.000 0.452 74 N N 6.404 125.152 118.700 0.081 0.000 2.421 74 N HA 0.460 5.218 4.740 0.030 0.000 0.285 74 N C -1.057 174.457 175.510 0.006 0.000 1.027 74 N CA -0.517 52.590 53.050 0.096 0.000 0.918 74 N CB 1.645 40.241 38.487 0.182 0.000 1.152 74 N HN 0.515 nan 8.380 nan 0.000 0.485 75 I N 2.886 123.467 120.570 0.018 0.000 2.465 75 I HA 0.383 4.571 4.170 0.030 0.000 0.291 75 I C -0.879 175.215 176.117 -0.039 0.000 1.014 75 I CA -0.764 60.528 61.300 -0.013 0.000 1.093 75 I CB 1.676 39.690 38.000 0.023 0.000 1.267 75 I HN 0.300 nan 8.210 nan 0.000 0.431 76 I N 7.072 127.591 120.570 -0.085 0.000 2.389 76 I HA 0.387 4.575 4.170 0.030 0.000 0.288 76 I C -0.407 175.709 176.117 -0.001 0.000 0.999 76 I CA -0.129 61.108 61.300 -0.105 0.000 1.129 76 I CB 1.315 39.109 38.000 -0.343 0.000 1.288 76 I HN 0.273 nan 8.210 nan 0.000 0.444 77 L N 4.828 126.031 121.223 -0.033 0.000 2.334 77 L HA 0.803 5.161 4.340 0.030 0.000 0.275 77 L C 0.181 176.906 176.870 -0.242 0.000 1.036 77 L CA -0.465 54.338 54.840 -0.062 0.000 0.807 77 L CB 1.705 43.735 42.059 -0.048 0.000 1.231 77 L HN 0.656 nan 8.230 nan 0.000 0.438 78 S N 0.885 116.359 115.700 -0.376 0.000 2.543 78 S HA 0.357 4.845 4.470 0.030 0.000 0.273 78 S C 0.316 174.711 174.600 -0.343 0.000 1.152 78 S CA -0.761 57.095 58.200 -0.572 0.000 0.910 78 S CB 1.683 64.051 63.200 -1.387 0.000 1.105 78 S HN 0.697 nan 8.310 nan 0.000 0.465 79 R N 1.570 121.933 120.500 -0.230 0.000 2.241 79 R HA -0.033 4.325 4.340 0.030 0.000 0.224 79 R C 1.913 178.149 176.300 -0.107 0.000 1.101 79 R CA 1.501 57.526 56.100 -0.125 0.000 0.995 79 R CB -0.199 30.047 30.300 -0.090 0.000 0.870 79 R HN 0.724 nan 8.270 nan 0.000 0.463 80 S N -0.788 114.810 115.700 -0.170 0.000 2.558 80 S HA 0.050 4.537 4.470 0.030 0.000 0.217 80 S C 0.114 174.738 174.600 0.040 0.000 0.975 80 S CA -0.285 57.864 58.200 -0.086 0.000 0.912 80 S CB 0.101 63.246 63.200 -0.092 0.000 0.776 80 S HN 0.046 nan 8.310 nan 0.000 0.526 81 Y N 2.444 122.702 120.300 -0.070 0.000 2.320 81 Y HA 0.614 5.182 4.550 0.030 0.000 0.324 81 Y C 0.749 176.638 175.900 -0.019 0.000 1.190 81 Y CA -1.999 56.065 58.100 -0.060 0.000 1.215 81 Y CB 0.351 38.724 38.460 -0.145 0.000 1.221 81 Y HN 0.116 nan 8.280 nan 0.000 0.486 82 E N 1.378 121.684 120.200 0.177 0.000 2.349 82 E HA 0.133 4.501 4.350 0.030 0.000 0.265 82 E C -0.600 176.045 176.600 0.074 0.000 1.064 82 E CA -0.609 55.844 56.400 0.088 0.000 0.886 82 E CB 0.518 30.248 29.700 0.051 0.000 1.036 82 E HN 0.476 nan 8.360 nan 0.000 0.413 83 N N 2.408 121.137 118.700 0.048 0.000 2.405 83 N HA 0.066 4.823 4.740 0.030 0.000 0.260 83 N C -0.261 175.255 175.510 0.009 0.000 1.152 83 N CA 0.340 53.410 53.050 0.034 0.000 0.948 83 N CB 0.582 39.084 38.487 0.025 0.000 1.111 83 N HN 0.422 nan 8.380 nan 0.000 0.485 84 E N 2.076 122.272 120.200 -0.006 0.000 2.352 84 E HA 0.325 4.693 4.350 0.030 0.000 0.280 84 E C -1.166 175.384 176.600 -0.082 0.000 0.930 84 E CA -0.603 55.767 56.400 -0.049 0.000 0.765 84 E CB 1.549 31.201 29.700 -0.079 0.000 1.219 84 E HN 0.349 nan 8.360 nan 0.000 0.434 85 I N 6.318 126.841 120.570 -0.080 0.000 2.322 85 I HA 0.138 4.326 4.170 0.030 0.000 0.292 85 I C 1.219 177.258 176.117 -0.129 0.000 1.060 85 I CA -0.155 61.092 61.300 -0.089 0.000 1.309 85 I CB 0.601 38.568 38.000 -0.056 0.000 1.415 85 I HN 0.671 nan 8.210 nan 0.000 0.492 86 I N 4.362 124.820 120.570 -0.186 0.000 2.206 86 I HA -0.112 4.076 4.170 0.030 0.000 0.239 86 I C 0.606 176.651 176.117 -0.119 0.000 1.078 86 I CA 1.253 62.428 61.300 -0.209 0.000 1.367 86 I CB -0.234 37.562 38.000 -0.339 0.000 1.078 86 I HN 0.687 nan 8.210 nan 0.000 0.413 87 D N -1.732 118.615 120.400 -0.090 0.000 2.825 87 D HA 0.047 4.705 4.640 0.030 0.000 0.327 87 D C 0.018 176.298 176.300 -0.033 0.000 1.277 87 D CA -0.534 53.437 54.000 -0.048 0.000 0.950 87 D CB 0.453 41.234 40.800 -0.030 0.000 1.438 87 D HN -0.184 nan 8.370 nan 0.000 0.526 88 D N -1.735 118.656 120.400 -0.015 0.000 2.310 88 D HA -0.014 4.644 4.640 0.030 0.000 0.212 88 D C 0.569 176.870 176.300 0.003 0.000 0.965 88 D CA 0.911 54.907 54.000 -0.007 0.000 0.879 88 D CB 0.115 40.914 40.800 -0.001 0.000 0.921 88 D HN 0.264 nan 8.370 nan 0.000 0.510 89 N N -0.726 117.980 118.700 0.011 0.000 2.250 89 N HA 0.168 4.926 4.740 0.030 0.000 0.190 89 N C -0.277 175.249 175.510 0.028 0.000 1.116 89 N CA 0.114 53.184 53.050 0.033 0.000 0.881 89 N CB 1.603 40.127 38.487 0.062 0.000 1.006 89 N HN 0.221 nan 8.380 nan 0.000 0.491 90 I N 1.250 121.809 120.570 -0.018 0.000 2.533 90 I HA 0.414 4.602 4.170 0.030 0.000 0.290 90 I C -0.856 175.189 176.117 -0.120 0.000 1.056 90 I CA -0.537 60.716 61.300 -0.078 0.000 1.057 90 I CB 2.518 40.450 38.000 -0.113 0.000 1.240 90 I HN -0.310 nan 8.210 nan 0.000 0.423 91 I N 4.684 125.192 120.570 -0.104 0.000 2.569 91 I HA 0.395 4.583 4.170 0.030 0.000 0.296 91 I C -0.542 175.567 176.117 -0.013 0.000 1.028 91 I CA -0.510 60.747 61.300 -0.072 0.000 1.082 91 I CB 2.063 40.045 38.000 -0.030 0.000 1.264 91 I HN 0.526 nan 8.210 nan 0.000 0.429 92 H N 3.891 122.841 119.070 -0.200 0.000 2.469 92 H HA 0.810 5.384 4.556 0.030 0.000 0.342 92 H C -0.679 174.623 175.328 -0.044 0.000 1.115 92 H CA -0.857 55.060 56.048 -0.219 0.000 1.204 92 H CB 2.143 31.573 29.762 -0.553 0.000 1.492 92 H HN 0.715 nan 8.280 nan 0.000 0.499 93 A N 1.040 123.956 122.820 0.161 0.000 2.612 93 A HA 0.293 4.631 4.320 0.030 0.000 0.293 93 A C 0.168 177.814 177.584 0.104 0.000 1.075 93 A CA -0.386 51.716 52.037 0.108 0.000 0.680 93 A CB 1.074 20.108 19.000 0.057 0.000 1.279 93 A HN 0.689 nan 8.150 nan 0.000 0.411 94 S N -0.551 115.184 115.700 0.059 0.000 2.524 94 S HA 0.418 4.905 4.470 0.030 0.000 0.215 94 S C 0.560 175.161 174.600 0.002 0.000 0.986 94 S CA 0.722 58.931 58.200 0.016 0.000 0.911 94 S CB -0.416 62.793 63.200 0.015 0.000 0.805 94 S HN 2.120 nan 8.310 nan 0.000 0.501 95 S N -0.202 115.507 115.700 0.014 0.000 2.556 95 S HA 0.575 5.063 4.470 0.030 0.000 0.271 95 S C 0.423 175.034 174.600 0.018 0.000 1.135 95 S CA -0.841 57.366 58.200 0.012 0.000 0.858 95 S CB 0.959 64.166 63.200 0.012 0.000 1.114 95 S HN 0.139 nan 8.310 nan 0.000 0.468 96 I N 1.149 121.731 120.570 0.019 0.000 2.127 96 I HA -0.146 4.042 4.170 0.030 0.000 0.241 96 I C 2.463 178.594 176.117 0.023 0.000 1.075 96 I CA 1.963 63.278 61.300 0.025 0.000 1.334 96 I CB -0.206 37.813 38.000 0.032 0.000 1.040 96 I HN 1.033 nan 8.210 nan 0.000 0.405 97 E N 0.025 120.237 120.200 0.021 0.000 2.110 97 E HA -0.201 4.167 4.350 0.030 0.000 0.193 97 E C 2.170 178.779 176.600 0.015 0.000 0.988 97 E CA 1.494 57.904 56.400 0.018 0.000 0.804 97 E CB 0.079 29.789 29.700 0.016 0.000 0.745 97 E HN 0.507 nan 8.360 nan 0.000 0.458 98 S N 0.158 115.867 115.700 0.016 0.000 2.382 98 S HA -0.186 4.302 4.470 0.030 0.000 0.228 98 S C 2.115 176.725 174.600 0.016 0.000 1.027 98 S CA 1.206 59.415 58.200 0.016 0.000 0.991 98 S CB -0.290 62.921 63.200 0.018 0.000 0.823 98 S HN 0.450 nan 8.310 nan 0.000 0.469 99 S N 2.383 118.095 115.700 0.020 0.000 2.368 99 S HA -0.024 4.463 4.470 0.030 0.000 0.225 99 S C 1.793 176.401 174.600 0.014 0.000 1.030 99 S CA 0.940 59.152 58.200 0.019 0.000 0.999 99 S CB -0.802 62.412 63.200 0.024 0.000 0.844 99 S HN 0.460 nan 8.310 nan 0.000 0.459 100 L N 1.574 122.805 121.223 0.015 0.000 2.275 100 L HA -0.018 4.340 4.340 0.030 0.000 0.215 100 L C 2.168 179.042 176.870 0.007 0.000 1.119 100 L CA 0.791 55.638 54.840 0.011 0.000 0.790 100 L CB -0.769 41.297 42.059 0.013 0.000 0.919 100 L HN 0.317 nan 8.230 nan 0.000 0.443 101 N N -0.112 118.592 118.700 0.007 0.000 2.459 101 N HA -0.066 4.692 4.740 0.030 0.000 0.181 101 N C 1.417 176.928 175.510 0.002 0.000 1.046 101 N CA 0.849 53.902 53.050 0.005 0.000 0.904 101 N CB 0.093 38.583 38.487 0.005 0.000 0.964 101 N HN 0.214 nan 8.380 nan 0.000 0.444 102 L N 0.371 121.595 121.223 0.002 0.000 2.592 102 L HA 0.183 4.541 4.340 0.030 0.000 0.227 102 L C 0.737 177.605 176.870 -0.003 0.000 1.127 102 L CA 0.184 55.023 54.840 -0.002 0.000 0.884 102 L CB -1.124 40.932 42.059 -0.004 0.000 1.065 102 L HN -0.097 nan 8.230 nan 0.000 0.457 103 V N -1.546 118.369 119.914 0.000 0.000 2.612 103 V HA 0.895 5.032 4.120 0.030 0.000 0.301 103 V C 0.054 176.148 176.094 -0.001 0.000 1.046 103 V CA -0.451 61.850 62.300 0.000 0.000 0.946 103 V CB 1.853 33.678 31.823 0.004 0.000 1.003 103 V HN 0.328 nan 8.190 nan 0.000 0.459 104 S N 0.976 116.675 115.700 -0.002 0.000 2.588 104 S HA 0.702 5.190 4.470 0.030 0.000 0.275 104 S C 0.089 174.688 174.600 -0.003 0.000 1.130 104 S CA 0.344 58.542 58.200 -0.003 0.000 0.855 104 S CB 1.169 64.367 63.200 -0.004 0.000 1.116 104 S HN 2.561 nan 8.310 nan 0.000 0.472 105 D N -1.334 119.063 120.400 -0.005 0.000 2.723 105 D HA -0.037 4.621 4.640 0.030 0.000 0.236 105 D C -0.160 176.138 176.300 -0.004 0.000 1.138 105 D CA 0.969 54.966 54.000 -0.006 0.000 0.676 105 D CB -2.191 38.607 40.800 -0.005 0.000 1.069 105 D HN 1.006 nan 8.370 nan 0.000 0.430 106 V N -0.395 119.515 119.914 -0.006 0.000 2.513 106 V HA 0.552 4.690 4.120 0.030 0.000 0.299 106 V C 1.289 177.372 176.094 -0.017 0.000 1.035 106 V CA 0.237 62.534 62.300 -0.005 0.000 0.889 106 V CB 1.815 33.639 31.823 0.000 0.000 0.988 106 V HN 0.542 nan 8.190 nan 0.000 0.440 107 E N 4.340 124.529 120.200 -0.020 0.000 2.035 107 E HA 0.163 4.531 4.350 0.030 0.000 0.191 107 E C 0.630 177.186 176.600 -0.072 0.000 0.966 107 E CA 0.371 56.745 56.400 -0.042 0.000 0.823 107 E CB 0.460 30.134 29.700 -0.042 0.000 0.791 107 E HN 0.578 nan 8.360 nan 0.000 0.459 108 R N 0.134 120.587 120.500 -0.078 0.000 2.854 108 R HA 0.463 4.821 4.340 0.030 0.000 0.271 108 R C -1.326 174.849 176.300 -0.207 0.000 0.996 108 R CA -0.677 55.302 56.100 -0.202 0.000 0.961 108 R CB 2.575 32.698 30.300 -0.295 0.000 1.182 108 R HN 0.106 nan 8.270 nan 0.000 0.479 109 V N 2.779 122.495 119.914 -0.329 0.000 2.495 109 V HA 0.640 4.777 4.120 0.030 0.000 0.298 109 V C -1.591 174.294 176.094 -0.348 0.000 1.031 109 V CA -0.441 61.745 62.300 -0.190 0.000 0.871 109 V CB 1.107 32.897 31.823 -0.056 0.000 0.988 109 V HN 0.579 nan 8.190 nan 0.000 0.432 110 F N 5.639 125.642 119.950 0.089 0.000 2.540 110 F HA 0.628 5.172 4.527 0.028 0.000 0.317 110 F C 0.083 175.968 175.800 0.141 0.000 1.104 110 F CA -0.669 57.406 58.000 0.125 0.000 0.913 110 F CB 2.116 41.180 39.000 0.106 0.000 1.170 110 F HN 0.340 nan 8.300 nan 0.000 0.450 111 I N 4.685 125.460 120.570 0.342 0.000 2.315 111 I HA 0.283 4.471 4.170 0.030 0.000 0.291 111 I C 0.904 177.234 176.117 0.355 0.000 1.006 111 I CA -0.250 61.211 61.300 0.269 0.000 1.265 111 I CB 1.317 39.457 38.000 0.233 0.000 1.387 111 I HN 0.677 nan 8.210 nan 0.000 0.475 112 I N 2.902 123.624 120.570 0.253 0.000 3.956 112 I HA 0.621 4.809 4.170 0.030 0.000 0.333 112 I C 0.659 176.785 176.117 0.015 0.000 1.302 112 I CA -0.130 61.342 61.300 0.287 0.000 1.122 112 I CB 0.095 38.340 38.000 0.408 0.000 1.013 112 I HN 0.693 nan 8.210 nan 0.000 0.405 113 G N 0.352 108.896 108.800 -0.426 0.000 2.343 113 G HA2 0.225 4.202 3.960 0.030 0.000 0.465 113 G HA3 0.225 4.202 3.960 0.030 0.000 0.465 113 G C -0.297 174.335 174.900 -0.446 0.000 1.282 113 G CA -0.565 43.975 45.100 -0.932 0.000 0.996 113 G HN 0.478 nan 8.290 nan 0.000 0.521 114 G N -1.207 107.386 108.800 -0.346 0.000 2.630 114 G HA2 0.683 4.661 3.960 0.030 0.000 0.223 114 G HA3 0.683 4.661 3.960 0.030 0.000 0.223 114 G C 1.676 176.372 174.900 -0.339 0.000 1.434 114 G CA 1.290 46.179 45.100 -0.352 0.000 1.057 114 G HN 1.958 nan 8.290 nan 0.000 0.570 115 A N -0.949 121.841 122.820 -0.049 0.000 1.917 115 A HA -0.115 4.223 4.320 0.030 0.000 0.219 115 A C 2.113 179.754 177.584 0.096 0.000 1.182 115 A CA 2.393 54.498 52.037 0.114 0.000 0.633 115 A CB -0.667 18.365 19.000 0.053 0.000 0.819 115 A HN 0.728 nan 8.150 nan 0.000 0.448 116 E N -0.513 119.698 120.200 0.018 0.000 2.047 116 E HA -0.151 4.217 4.350 0.030 0.000 0.191 116 E C 1.919 178.542 176.600 0.038 0.000 0.987 116 E CA 1.101 57.517 56.400 0.026 0.000 0.799 116 E CB -0.141 29.555 29.700 -0.008 0.000 0.752 116 E HN 0.497 nan 8.360 nan 0.000 0.449 117 I N 0.746 121.302 120.570 -0.023 0.000 2.118 117 I HA -0.295 3.892 4.170 0.030 0.000 0.241 117 I C 2.271 178.442 176.117 0.091 0.000 1.070 117 I CA 1.511 62.797 61.300 -0.024 0.000 1.327 117 I CB -1.287 36.636 38.000 -0.129 0.000 1.034 117 I HN 0.255 nan 8.210 nan 0.000 0.405 118 Y N 1.525 121.899 120.300 0.123 0.000 2.097 118 Y HA -0.230 4.340 4.550 0.033 0.000 0.282 118 Y C 2.519 178.586 175.900 0.278 0.000 1.152 118 Y CA 1.348 59.582 58.100 0.224 0.000 1.136 118 Y CB -1.192 37.421 38.460 0.254 0.000 0.975 118 Y HN 0.294 nan 8.280 nan 0.000 0.498 119 N N -0.113 118.824 118.700 0.396 0.000 2.381 119 N HA -0.134 4.624 4.740 0.030 0.000 0.182 119 N C 1.721 177.345 175.510 0.191 0.000 1.025 119 N CA 1.188 54.413 53.050 0.292 0.000 0.888 119 N CB -0.122 38.483 38.487 0.196 0.000 0.965 119 N HN 0.476 nan 8.380 nan 0.000 0.438 120 E N -0.270 120.020 120.200 0.150 0.000 2.099 120 E HA 0.126 4.494 4.350 0.030 0.000 0.191 120 E C 1.331 177.984 176.600 0.088 0.000 0.962 120 E CA 0.204 56.661 56.400 0.096 0.000 0.826 120 E CB 0.091 29.830 29.700 0.065 0.000 0.788 120 E HN -0.006 nan 8.360 nan 0.000 0.461 121 L N 0.768 122.051 121.223 0.100 0.000 2.376 121 L HA 0.009 4.367 4.340 0.030 0.000 0.219 121 L C 1.926 178.829 176.870 0.055 0.000 1.133 121 L CA 0.610 55.499 54.840 0.080 0.000 0.816 121 L CB -0.407 41.703 42.059 0.085 0.000 0.933 121 L HN 0.276 nan 8.230 nan 0.000 0.449 122 I N 0.119 120.702 120.570 0.020 0.000 2.423 122 I HA -0.252 3.936 4.170 0.030 0.000 0.254 122 I C 1.820 177.958 176.117 0.036 0.000 1.151 122 I CA 1.409 62.641 61.300 -0.113 0.000 1.421 122 I CB -0.355 37.425 38.000 -0.368 0.000 1.079 122 I HN 0.340 nan 8.210 nan 0.000 0.431 123 N N 0.719 119.454 118.700 0.058 0.000 2.398 123 N HA -0.032 4.725 4.740 0.030 0.000 0.188 123 N C 0.354 175.898 175.510 0.056 0.000 1.122 123 N CA 0.094 53.185 53.050 0.068 0.000 0.866 123 N CB -0.525 37.999 38.487 0.061 0.000 0.970 123 N HN 0.387 nan 8.380 nan 0.000 0.462 124 N N 1.336 120.071 118.700 0.058 0.000 2.458 124 N HA -0.001 4.757 4.740 0.030 0.000 0.270 124 N C 1.003 176.544 175.510 0.051 0.000 1.102 124 N CA 0.092 53.171 53.050 0.048 0.000 0.967 124 N CB 0.965 39.481 38.487 0.048 0.000 1.078 124 N HN 0.038 nan 8.380 nan 0.000 0.471 125 S N 3.655 119.372 115.700 0.028 0.000 2.507 125 S HA -0.069 4.419 4.470 0.030 0.000 0.235 125 S C 1.898 176.513 174.600 0.025 0.000 0.988 125 S CA 0.347 58.554 58.200 0.012 0.000 0.944 125 S CB -0.230 62.964 63.200 -0.010 0.000 0.762 125 S HN 0.635 nan 8.310 nan 0.000 0.526 126 L N 1.160 122.407 121.223 0.039 0.000 2.201 126 L HA 0.069 4.427 4.340 0.030 0.000 0.212 126 L C 0.500 177.418 176.870 0.079 0.000 1.105 126 L CA 0.309 55.178 54.840 0.048 0.000 0.775 126 L CB -0.447 41.638 42.059 0.043 0.000 0.913 126 L HN 0.228 nan 8.230 nan 0.000 0.440 127 V N 0.663 120.639 119.914 0.103 0.000 2.415 127 V HA -0.001 4.137 4.120 0.030 0.000 0.267 127 V C 1.176 177.408 176.094 0.231 0.000 1.042 127 V CA 0.659 63.059 62.300 0.168 0.000 1.000 127 V CB 1.054 32.975 31.823 0.163 0.000 1.015 127 V HN 0.371 nan 8.190 nan 0.000 0.478 128 S N 2.894 118.739 115.700 0.241 0.000 2.524 128 S HA 0.237 4.725 4.470 0.030 0.000 0.222 128 S C 0.343 175.013 174.600 0.117 0.000 1.040 128 S CA -0.149 58.134 58.200 0.139 0.000 0.915 128 S CB 0.201 63.457 63.200 0.094 0.000 0.831 128 S HN 0.755 nan 8.310 nan 0.000 0.492 129 H N 0.073 119.320 119.070 0.294 0.000 2.806 129 H HA 0.688 5.262 4.556 0.030 0.000 0.367 129 H C -1.310 174.054 175.328 0.060 0.000 1.136 129 H CA -0.670 55.510 56.048 0.219 0.000 1.178 129 H CB 1.587 31.369 29.762 0.034 0.000 1.718 129 H HN 0.100 nan 8.280 nan 0.000 0.540 130 L N 3.246 124.527 121.223 0.097 0.000 2.325 130 L HA 0.401 4.759 4.340 0.030 0.000 0.281 130 L C -1.039 175.908 176.870 0.127 0.000 1.004 130 L CA -0.824 53.983 54.840 -0.056 0.000 0.823 130 L CB 1.391 43.203 42.059 -0.412 0.000 1.236 130 L HN 0.275 nan 8.230 nan 0.000 0.415 131 L N 5.205 126.509 121.223 0.136 0.000 2.277 131 L HA 0.493 4.850 4.340 0.030 0.000 0.284 131 L C -0.295 176.713 176.870 0.230 0.000 1.028 131 L CA 0.226 55.193 54.840 0.212 0.000 0.835 131 L CB 1.142 43.339 42.059 0.230 0.000 1.215 131 L HN 0.429 nan 8.230 nan 0.000 0.425 132 I N 2.145 122.869 120.570 0.257 0.000 2.378 132 I HA 0.318 4.506 4.170 0.030 0.000 0.291 132 I C 0.082 176.329 176.117 0.217 0.000 0.992 132 I CA -0.325 61.084 61.300 0.181 0.000 1.154 132 I CB 1.748 39.811 38.000 0.105 0.000 1.315 132 I HN 0.431 nan 8.210 nan 0.000 0.448 133 T N 5.739 120.386 114.554 0.155 0.000 2.728 133 T HA 0.205 4.573 4.350 0.030 0.000 0.296 133 T C -0.113 174.585 174.700 -0.003 0.000 0.940 133 T CA -0.503 61.659 62.100 0.103 0.000 1.013 133 T CB 0.256 69.174 68.868 0.082 0.000 0.912 133 T HN 0.457 nan 8.240 nan 0.000 0.484 134 E N 3.570 123.776 120.200 0.009 0.000 2.089 134 E HA 0.283 4.651 4.350 0.030 0.000 0.284 134 E C -0.278 176.287 176.600 -0.058 0.000 1.023 134 E CA -0.275 56.121 56.400 -0.008 0.000 0.819 134 E CB 0.875 30.611 29.700 0.061 0.000 1.076 134 E HN 0.561 nan 8.360 nan 0.000 0.396 135 I N 2.677 123.160 120.570 -0.145 0.000 2.385 135 I HA 0.184 4.371 4.170 0.030 0.000 0.294 135 I C 0.537 176.633 176.117 -0.035 0.000 0.988 135 I CA -0.262 60.938 61.300 -0.167 0.000 1.265 135 I CB 0.975 38.637 38.000 -0.564 0.000 1.388 135 I HN 0.338 nan 8.210 nan 0.000 0.480 136 E N 4.454 124.690 120.200 0.061 0.000 2.256 136 E HA 0.442 4.810 4.350 0.030 0.000 0.267 136 E C -1.222 175.482 176.600 0.173 0.000 0.892 136 E CA -0.791 55.665 56.400 0.093 0.000 0.775 136 E CB 2.712 32.436 29.700 0.041 0.000 1.207 136 E HN 0.493 nan 8.360 nan 0.000 0.420 137 H N 2.718 121.797 119.070 0.015 0.000 2.996 137 H HA 0.196 4.769 4.556 0.028 0.000 0.368 137 H C -2.138 173.145 175.328 -0.076 0.000 1.185 137 H CA -1.853 54.143 56.048 -0.086 0.000 1.160 137 H CB 2.224 31.904 29.762 -0.136 0.000 1.820 137 H HN 0.281 nan 8.280 nan 0.000 0.547 138 P HA -0.110 nan 4.420 nan 0.000 0.216 138 P C 0.449 177.771 177.300 0.038 0.000 1.150 138 P CA 0.870 63.889 63.100 -0.134 0.000 0.837 138 P CB 0.534 32.085 31.700 -0.248 0.000 0.786 139 S N -0.425 115.431 115.700 0.261 0.000 2.204 139 S HA 0.326 4.814 4.470 0.030 0.000 0.147 139 S C -1.868 172.850 174.600 0.197 0.000 1.711 139 S CA -1.433 56.893 58.200 0.210 0.000 1.274 139 S CB 0.482 63.767 63.200 0.142 0.000 1.257 139 S HN -0.090 nan 8.310 nan 0.000 0.404 140 P HA -0.150 nan 4.420 nan 0.000 0.219 140 P C 1.227 178.532 177.300 0.008 0.000 1.146 140 P CA 1.074 64.195 63.100 0.036 0.000 0.808 140 P CB 0.096 31.849 31.700 0.088 0.000 0.779 141 E N 0.823 121.039 120.200 0.026 0.000 2.347 141 E HA -0.088 4.280 4.350 0.030 0.000 0.196 141 E C 1.658 178.255 176.600 -0.005 0.000 1.008 141 E CA 1.294 57.707 56.400 0.021 0.000 0.852 141 E CB -1.095 28.620 29.700 0.025 0.000 0.783 141 E HN 0.372 nan 8.360 nan 0.000 0.505 142 S N 0.621 116.307 115.700 -0.024 0.000 2.489 142 S HA 0.067 4.555 4.470 0.030 0.000 0.228 142 S C 1.169 175.718 174.600 -0.085 0.000 0.995 142 S CA -0.238 57.938 58.200 -0.040 0.000 0.934 142 S CB -0.519 62.675 63.200 -0.009 0.000 0.771 142 S HN 0.149 nan 8.310 nan 0.000 0.522 143 I N 3.262 123.764 120.570 -0.113 0.000 2.337 143 I HA 0.228 4.415 4.170 0.030 0.000 0.291 143 I C -0.247 175.792 176.117 -0.131 0.000 1.046 143 I CA -0.446 60.787 61.300 -0.112 0.000 1.324 143 I CB 0.699 38.667 38.000 -0.053 0.000 1.409 143 I HN 0.040 nan 8.210 nan 0.000 0.494 144 E N 7.545 127.581 120.200 -0.274 0.000 2.344 144 E HA 0.394 4.762 4.350 0.030 0.000 0.270 144 E C -0.605 175.727 176.600 -0.446 0.000 1.021 144 E CA 0.069 56.197 56.400 -0.452 0.000 0.887 144 E CB 1.293 30.468 29.700 -0.873 0.000 0.997 144 E HN 0.490 nan 8.360 nan 0.000 0.429 145 M N 1.860 121.395 119.600 -0.108 0.000 2.465 145 M HA 0.119 4.617 4.480 0.030 0.000 0.284 145 M C -1.145 175.235 176.300 0.134 0.000 1.212 145 M CA -0.342 54.960 55.300 0.003 0.000 0.910 145 M CB 1.945 34.461 32.600 -0.141 0.000 1.725 145 M HN 0.340 nan 8.290 nan 0.000 0.477 146 D N -0.273 120.146 120.400 0.031 0.000 2.520 146 D HA 0.214 4.872 4.640 0.030 0.000 0.223 146 D C -0.713 175.526 176.300 -0.101 0.000 1.186 146 D CA 0.083 54.113 54.000 0.050 0.000 0.821 146 D CB 0.723 41.526 40.800 0.004 0.000 1.072 146 D HN 0.434 nan 8.370 nan 0.000 0.518 147 T N 0.247 114.503 114.554 -0.497 0.000 2.921 147 T HA 0.593 4.960 4.350 0.030 0.000 0.297 147 T C -1.271 172.974 174.700 -0.758 0.000 1.013 147 T CA -0.460 61.405 62.100 -0.393 0.000 0.990 147 T CB 1.284 70.013 68.868 -0.232 0.000 1.023 147 T HN -0.070 nan 8.240 nan 0.000 0.447 148 F N 0.981 120.912 119.950 -0.032 0.000 2.613 148 F HA 0.607 5.153 4.527 0.031 0.000 0.314 148 F C -0.394 175.328 175.800 -0.130 0.000 1.075 148 F CA -1.373 56.584 58.000 -0.071 0.000 0.945 148 F CB 1.306 40.272 39.000 -0.057 0.000 1.310 148 F HN 0.240 nan 8.300 nan 0.000 0.467 149 L N 2.016 123.199 121.223 -0.067 0.000 2.350 149 L HA 0.424 4.782 4.340 0.030 0.000 0.275 149 L C -0.079 176.674 176.870 -0.195 0.000 1.099 149 L CA -0.588 54.025 54.840 -0.378 0.000 0.808 149 L CB 1.104 42.577 42.059 -0.976 0.000 1.149 149 L HN 0.660 nan 8.230 nan 0.000 0.442 150 K N 2.221 122.560 120.400 -0.102 0.000 2.682 150 K HA 0.407 4.744 4.320 0.030 0.000 0.189 150 K C -1.340 175.386 176.600 0.210 0.000 1.062 150 K CA -0.498 55.817 56.287 0.047 0.000 0.997 150 K CB 0.362 32.906 32.500 0.073 0.000 1.405 150 K HN 0.093 nan 8.250 nan 0.000 0.588 151 F N 2.560 122.466 119.950 -0.074 0.000 2.421 151 F HA 0.355 4.897 4.527 0.025 0.000 0.337 151 F C -1.793 173.967 175.800 -0.067 0.000 1.105 151 F CA -3.164 54.765 58.000 -0.119 0.000 1.049 151 F CB 1.286 40.111 39.000 -0.291 0.000 1.139 151 F HN 0.297 nan 8.300 nan 0.000 0.479 152 P HA 0.234 nan 4.420 nan 0.000 0.225 152 P C 0.523 177.973 177.300 0.250 0.000 1.830 152 P CA 0.057 63.264 63.100 0.179 0.000 1.051 152 P CB 0.123 31.927 31.700 0.172 0.000 1.929 153 L N 1.304 122.616 121.223 0.149 0.000 2.456 153 L HA -0.134 4.223 4.340 0.030 0.000 0.224 153 L C 2.176 179.218 176.870 0.288 0.000 1.148 153 L CA 0.865 55.798 54.840 0.154 0.000 0.825 153 L CB -0.596 41.403 42.059 -0.101 0.000 0.937 153 L HN 0.207 nan 8.230 nan 0.000 0.450 154 E N -0.988 119.340 120.200 0.214 0.000 2.418 154 E HA -0.103 4.265 4.350 0.030 0.000 0.197 154 E C 1.637 178.335 176.600 0.163 0.000 1.026 154 E CA 0.638 57.144 56.400 0.177 0.000 0.862 154 E CB -0.355 29.416 29.700 0.119 0.000 0.799 154 E HN 0.239 nan 8.360 nan 0.000 0.518 155 S N -0.346 115.465 115.700 0.187 0.000 2.540 155 S HA 0.173 4.660 4.470 0.030 0.000 0.218 155 S C -0.510 174.035 174.600 -0.093 0.000 0.977 155 S CA -0.412 57.808 58.200 0.032 0.000 0.918 155 S CB 0.029 63.214 63.200 -0.024 0.000 0.806 155 S HN 0.241 nan 8.310 nan 0.000 0.496 156 W N 0.711 122.081 121.300 0.116 0.000 2.799 156 W HA 0.529 5.202 4.660 0.021 0.000 0.349 156 W C -0.399 176.299 176.519 0.297 0.000 1.100 156 W CA -0.598 56.866 57.345 0.198 0.000 1.174 156 W CB 1.049 30.641 29.460 0.220 0.000 1.427 156 W HN -0.307 nan 8.180 nan 0.000 0.547 157 T N 1.941 116.798 114.554 0.504 0.000 2.812 157 T HA 0.233 4.601 4.350 0.030 0.000 0.282 157 T C -0.660 174.072 174.700 0.054 0.000 0.990 157 T CA -0.928 61.314 62.100 0.237 0.000 0.960 157 T CB 1.191 70.114 68.868 0.091 0.000 0.948 157 T HN 0.207 nan 8.240 nan 0.000 0.438 158 K N 3.537 123.690 120.400 -0.411 0.000 2.339 158 K HA 0.168 4.506 4.320 0.030 0.000 0.286 158 K C -0.010 176.343 176.600 -0.412 0.000 1.050 158 K CA -0.465 55.237 56.287 -0.974 0.000 0.956 158 K CB 0.499 32.124 32.500 -1.458 0.000 0.990 158 K HN 0.464 nan 8.250 nan 0.000 0.475 159 Q N 3.564 123.190 119.800 -0.291 0.000 2.256 159 Q HA 0.340 4.697 4.340 0.030 0.000 0.232 159 Q C -2.067 173.866 176.000 -0.112 0.000 0.965 159 Q CA -1.871 53.861 55.803 -0.118 0.000 0.908 159 Q CB 0.705 29.428 28.738 -0.025 0.000 1.209 159 Q HN 0.617 nan 8.270 nan 0.000 0.489 160 P HA 0.040 nan 4.420 nan 0.000 0.270 160 P C 0.271 177.567 177.300 -0.006 0.000 1.223 160 P CA -0.063 63.016 63.100 -0.034 0.000 0.785 160 P CB 0.857 32.549 31.700 -0.012 0.000 0.923 161 K N 1.066 121.468 120.400 0.003 0.000 2.211 161 K HA -0.142 4.196 4.320 0.030 0.000 0.204 161 K C 1.906 178.539 176.600 0.055 0.000 1.047 161 K CA 1.803 58.111 56.287 0.035 0.000 0.935 161 K CB -0.254 32.266 32.500 0.034 0.000 0.728 161 K HN 0.546 nan 8.250 nan 0.000 0.452 162 S N 0.827 116.553 115.700 0.044 0.000 2.370 162 S HA -0.158 4.330 4.470 0.030 0.000 0.226 162 S C 1.626 176.272 174.600 0.077 0.000 1.033 162 S CA 1.028 59.261 58.200 0.054 0.000 1.011 162 S CB -0.262 62.962 63.200 0.040 0.000 0.852 162 S HN 0.308 nan 8.310 nan 0.000 0.457 163 E N 1.098 121.345 120.200 0.077 0.000 2.106 163 E HA -0.006 4.362 4.350 0.030 0.000 0.192 163 E C 2.060 178.756 176.600 0.160 0.000 0.984 163 E CA 0.702 57.170 56.400 0.114 0.000 0.806 163 E CB -0.532 29.226 29.700 0.098 0.000 0.750 163 E HN 0.491 nan 8.360 nan 0.000 0.458 164 L N 1.468 122.773 121.223 0.136 0.000 2.017 164 L HA -0.200 4.158 4.340 0.030 0.000 0.208 164 L C 2.435 179.436 176.870 0.219 0.000 1.073 164 L CA 1.824 56.771 54.840 0.177 0.000 0.745 164 L CB -0.721 41.428 42.059 0.150 0.000 0.894 164 L HN -0.015 nan 8.230 nan 0.000 0.432 165 Q N 0.134 120.029 119.800 0.159 0.000 2.077 165 Q HA -0.264 4.094 4.340 0.030 0.000 0.206 165 Q C 2.230 178.313 176.000 0.137 0.000 0.989 165 Q CA 2.229 58.116 55.803 0.139 0.000 0.853 165 Q CB -0.169 28.628 28.738 0.098 0.000 0.907 165 Q HN 0.520 nan 8.270 nan 0.000 0.418 166 K N -1.006 119.474 120.400 0.134 0.000 2.097 166 K HA -0.141 4.196 4.320 0.030 0.000 0.206 166 K C 1.887 178.564 176.600 0.128 0.000 1.049 166 K CA 1.292 57.645 56.287 0.111 0.000 0.933 166 K CB -0.350 32.213 32.500 0.104 0.000 0.717 166 K HN 0.188 nan 8.250 nan 0.000 0.442 167 F N 1.179 121.159 119.950 0.050 0.000 2.075 167 F HA -0.219 4.327 4.527 0.033 0.000 0.297 167 F C 1.936 177.756 175.800 0.033 0.000 1.113 167 F CA 1.551 59.573 58.000 0.036 0.000 1.218 167 F CB -0.200 38.833 39.000 0.056 0.000 0.984 167 F HN -0.134 nan 8.300 nan 0.000 0.472 168 V N -1.248 118.825 119.914 0.265 0.000 3.461 168 V HA 0.319 4.457 4.120 0.030 0.000 0.267 168 V C 1.524 177.637 176.094 0.031 0.000 1.186 168 V CA 0.601 62.983 62.300 0.137 0.000 1.154 168 V CB -0.995 30.933 31.823 0.174 0.000 0.802 168 V HN 0.754 nan 8.190 nan 0.000 0.474 169 G N 1.268 110.084 108.800 0.027 0.000 2.565 169 G HA2 -0.397 3.581 3.960 0.030 0.000 0.295 169 G HA3 -0.397 3.581 3.960 0.030 0.000 0.295 169 G C 0.526 175.438 174.900 0.021 0.000 1.165 169 G CA 0.631 45.733 45.100 0.004 0.000 0.977 169 G HN 0.422 nan 8.290 nan 0.000 0.546 170 D N 1.479 121.883 120.400 0.007 0.000 2.219 170 D HA 0.042 4.699 4.640 0.030 0.000 0.205 170 D C 1.598 177.912 176.300 0.023 0.000 0.970 170 D CA 1.398 55.406 54.000 0.012 0.000 0.851 170 D CB -0.618 40.181 40.800 0.000 0.000 0.943 170 D HN 0.478 nan 8.370 nan 0.000 0.488 171 T N 1.549 116.115 114.554 0.020 0.000 2.891 171 T HA 0.036 4.404 4.350 0.030 0.000 0.296 171 T C 0.543 175.289 174.700 0.076 0.000 1.025 171 T CA -0.148 61.973 62.100 0.034 0.000 1.149 171 T CB 1.247 70.118 68.868 0.005 0.000 1.007 171 T HN -0.219 nan 8.240 nan 0.000 0.528 172 V N 5.628 125.592 119.914 0.083 0.000 2.555 172 V HA 0.189 4.327 4.120 0.030 0.000 0.286 172 V C 0.435 176.617 176.094 0.147 0.000 1.044 172 V CA -0.163 62.196 62.300 0.098 0.000 1.026 172 V CB 0.454 32.326 31.823 0.080 0.000 0.981 172 V HN 0.649 nan 8.190 nan 0.000 0.480 173 L N 5.747 127.059 121.223 0.148 0.000 2.337 173 L HA 0.488 4.846 4.340 0.030 0.000 0.269 173 L C 0.348 177.306 176.870 0.147 0.000 1.018 173 L CA -0.207 54.755 54.840 0.203 0.000 0.876 173 L CB 0.971 43.151 42.059 0.201 0.000 1.236 173 L HN 0.630 nan 8.230 nan 0.000 0.436 174 E N 1.837 122.125 120.200 0.146 0.000 2.345 174 E HA 0.234 4.602 4.350 0.030 0.000 0.259 174 E C -0.926 175.653 176.600 -0.035 0.000 1.117 174 E CA -0.516 55.906 56.400 0.036 0.000 0.913 174 E CB 1.245 30.950 29.700 0.008 0.000 1.057 174 E HN 0.415 nan 8.360 nan 0.000 0.432 175 D N 1.312 121.666 120.400 -0.077 0.000 2.252 175 D HA 0.107 4.765 4.640 0.030 0.000 0.245 175 D C -0.850 175.345 176.300 -0.176 0.000 1.009 175 D CA -0.324 53.605 54.000 -0.118 0.000 0.870 175 D CB 1.213 41.971 40.800 -0.070 0.000 1.251 175 D HN 0.331 nan 8.370 nan 0.000 0.460 176 D N 1.117 121.386 120.400 -0.218 0.000 2.735 176 D HA -0.183 4.475 4.640 0.030 0.000 0.235 176 D C 0.061 176.176 176.300 -0.309 0.000 1.175 176 D CA 0.655 54.516 54.000 -0.232 0.000 0.683 176 D CB -1.145 39.570 40.800 -0.143 0.000 1.008 176 D HN 0.417 nan 8.370 nan 0.000 0.416 177 I N 0.350 120.603 120.570 -0.528 0.000 2.556 177 I HA -0.022 4.165 4.170 0.030 0.000 0.284 177 I C 1.150 176.932 176.117 -0.559 0.000 1.114 177 I CA 0.520 61.440 61.300 -0.635 0.000 1.418 177 I CB 0.480 37.861 38.000 -1.030 0.000 1.394 177 I HN -0.203 nan 8.210 nan 0.000 0.552 178 K N 6.610 126.844 120.400 -0.276 0.000 2.292 178 K HA 0.564 4.902 4.320 0.030 0.000 0.257 178 K C -0.903 175.694 176.600 -0.005 0.000 0.940 178 K CA -0.715 55.506 56.287 -0.110 0.000 0.811 178 K CB 1.845 34.298 32.500 -0.078 0.000 1.120 178 K HN 0.496 nan 8.250 nan 0.000 0.428 179 E N 1.755 122.030 120.200 0.125 0.000 2.409 179 E HA 0.256 4.624 4.350 0.030 0.000 0.259 179 E C -0.030 176.702 176.600 0.221 0.000 0.932 179 E CA -0.482 56.031 56.400 0.188 0.000 0.809 179 E CB 1.614 31.476 29.700 0.269 0.000 1.341 179 E HN 0.864 nan 8.360 nan 0.000 0.405 180 G N 3.760 112.631 108.800 0.118 0.000 2.536 180 G HA2 -0.339 3.639 3.960 0.030 0.000 0.280 180 G HA3 -0.339 3.639 3.960 0.030 0.000 0.280 180 G C 0.398 175.283 174.900 -0.025 0.000 1.152 180 G CA 0.334 45.477 45.100 0.071 0.000 0.970 180 G HN 0.593 nan 8.290 nan 0.000 0.549 181 D N 0.623 120.929 120.400 -0.156 0.000 2.350 181 D HA 0.224 4.882 4.640 0.030 0.000 0.213 181 D C 0.726 176.797 176.300 -0.381 0.000 1.031 181 D CA 0.357 54.132 54.000 -0.374 0.000 0.861 181 D CB 0.051 40.482 40.800 -0.615 0.000 0.926 181 D HN 0.165 nan 8.370 nan 0.000 0.520 182 F N 0.957 120.927 119.950 0.032 0.000 2.384 182 F HA 0.265 4.808 4.527 0.027 0.000 0.338 182 F C 1.059 176.877 175.800 0.030 0.000 1.103 182 F CA -0.115 57.917 58.000 0.053 0.000 1.157 182 F CB 1.186 40.219 39.000 0.056 0.000 1.167 182 F HN -0.441 nan 8.300 nan 0.000 0.529 183 T N 3.089 117.757 114.554 0.190 0.000 2.824 183 T HA 0.582 4.950 4.350 0.030 0.000 0.282 183 T C -1.378 173.367 174.700 0.074 0.000 0.993 183 T CA -0.629 61.491 62.100 0.034 0.000 0.967 183 T CB 1.014 69.858 68.868 -0.040 0.000 0.960 183 T HN 0.467 nan 8.240 nan 0.000 0.441 184 Y N 0.498 120.701 120.300 -0.161 0.000 2.597 184 Y HA 0.800 5.367 4.550 0.028 0.000 0.340 184 Y C -1.157 174.525 175.900 -0.364 0.000 1.097 184 Y CA -1.367 56.579 58.100 -0.257 0.000 1.037 184 Y CB 1.267 39.537 38.460 -0.317 0.000 1.305 184 Y HN 0.518 nan 8.280 nan 0.000 0.463 185 N N -0.001 118.581 118.700 -0.196 0.000 2.284 185 N HA 0.477 5.234 4.740 0.030 0.000 0.289 185 N C -2.126 173.204 175.510 -0.299 0.000 1.179 185 N CA -0.882 51.968 53.050 -0.334 0.000 0.774 185 N CB 1.677 40.072 38.487 -0.154 0.000 1.548 185 N HN 0.528 nan 8.380 nan 0.000 0.473 186 Y N 0.052 120.313 120.300 -0.065 0.000 2.308 186 Y HA 0.535 5.102 4.550 0.030 0.000 0.329 186 Y C 0.882 176.790 175.900 0.012 0.000 1.111 186 Y CA -0.700 57.346 58.100 -0.090 0.000 1.179 186 Y CB 1.243 39.529 38.460 -0.289 0.000 1.201 186 Y HN 0.449 nan 8.280 nan 0.000 0.483 187 T N 0.733 115.430 114.554 0.239 0.000 2.901 187 T HA 0.728 5.096 4.350 0.030 0.000 0.293 187 T C -1.625 173.196 174.700 0.201 0.000 1.084 187 T CA -0.884 61.313 62.100 0.161 0.000 1.008 187 T CB 1.843 70.820 68.868 0.182 0.000 1.170 187 T HN 0.471 nan 8.240 nan 0.000 0.509 188 L N 1.011 122.276 121.223 0.070 0.000 2.381 188 L HA 0.889 5.247 4.340 0.030 0.000 0.268 188 L C -2.127 174.778 176.870 0.058 0.000 0.997 188 L CA -0.605 54.302 54.840 0.112 0.000 0.818 188 L CB 1.628 43.710 42.059 0.039 0.000 1.310 188 L HN 0.872 nan 8.230 nan 0.000 0.416 189 W N 2.657 124.000 121.300 0.073 0.000 2.915 189 W HA 0.772 5.440 4.660 0.012 0.000 0.337 189 W C -0.474 176.215 176.519 0.283 0.000 1.102 189 W CA -0.341 57.099 57.345 0.159 0.000 1.224 189 W CB 2.303 31.825 29.460 0.103 0.000 1.416 189 W HN 0.699 nan 8.180 nan 0.000 0.503 190 T N -1.188 113.672 114.554 0.509 0.000 2.901 190 T HA 0.660 5.028 4.350 0.030 0.000 0.293 190 T C -0.328 174.436 174.700 0.106 0.000 1.084 190 T CA -1.324 60.942 62.100 0.277 0.000 1.008 190 T CB 1.577 70.450 68.868 0.008 0.000 1.170 190 T HN 0.363 nan 8.240 nan 0.000 0.509 191 R N 1.400 121.658 120.500 -0.404 0.000 2.543 191 R HA 0.309 4.667 4.340 0.030 0.000 0.277 191 R C 0.779 176.879 176.300 -0.333 0.000 1.074 191 R CA -0.723 54.931 56.100 -0.744 0.000 1.076 191 R CB 0.727 30.522 30.300 -0.842 0.000 0.993 191 R HN 0.684 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.235 120.400 -0.276 0.000 2.780 192 K HA 0.000 4.338 4.320 0.030 0.000 0.191 192 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 192 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543