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 1ia1_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 0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 6.444 127.668 121.223 0.002 0.000 2.282 2 L HA 0.586 4.943 4.340 0.029 0.000 0.288 2 L C -0.247 176.626 176.870 0.005 0.000 1.033 2 L CA 0.320 55.162 54.840 0.004 0.000 0.807 2 L CB 0.999 43.059 42.059 0.003 0.000 1.209 2 L HN 0.743 nan 8.230 nan 0.000 0.423 3 K N 3.895 124.300 120.400 0.008 0.000 3.540 3 K HA -0.150 4.188 4.320 0.029 0.000 0.274 3 K C -2.192 174.417 176.600 0.014 0.000 0.890 3 K CA 0.466 56.760 56.287 0.012 0.000 0.701 3 K CB -1.784 30.723 32.500 0.011 0.000 1.523 3 K HN 0.623 nan 8.250 nan 0.000 0.450 4 P HA 0.098 nan 4.420 nan 0.000 0.274 4 P C -0.072 177.244 177.300 0.027 0.000 1.237 4 P CA -0.311 62.794 63.100 0.009 0.000 0.793 4 P CB 0.605 32.303 31.700 -0.004 0.000 0.977 5 N N 0.078 118.801 118.700 0.038 0.000 2.488 5 N HA 0.247 5.005 4.740 0.029 0.000 0.274 5 N C -0.467 175.086 175.510 0.071 0.000 1.111 5 N CA -0.197 52.907 53.050 0.090 0.000 0.974 5 N CB 0.991 39.568 38.487 0.149 0.000 1.089 5 N HN 0.202 nan 8.380 nan 0.000 0.465 6 V N 0.564 120.539 119.914 0.101 0.000 2.769 6 V HA 0.846 4.983 4.120 0.029 0.000 0.312 6 V C -0.883 175.288 176.094 0.129 0.000 1.061 6 V CA -0.711 61.623 62.300 0.056 0.000 0.931 6 V CB 1.655 33.511 31.823 0.055 0.000 1.010 6 V HN 0.742 nan 8.190 nan 0.000 0.433 7 A N 6.289 129.151 122.820 0.070 0.000 2.350 7 A HA 0.841 5.178 4.320 0.029 0.000 0.324 7 A C -0.738 176.995 177.584 0.248 0.000 1.118 7 A CA -0.729 51.416 52.037 0.180 0.000 0.783 7 A CB 1.077 20.189 19.000 0.187 0.000 1.236 7 A HN 0.844 nan 8.150 nan 0.000 0.457 8 I N 1.889 122.591 120.570 0.221 0.000 2.428 8 I HA 0.438 4.626 4.170 0.029 0.000 0.296 8 I C -0.402 175.901 176.117 0.310 0.000 0.985 8 I CA -0.354 61.113 61.300 0.278 0.000 1.260 8 I CB 1.533 39.623 38.000 0.151 0.000 1.389 8 I HN 0.651 nan 8.210 nan 0.000 0.484 9 I N 7.207 128.023 120.570 0.410 0.000 2.466 9 I HA 0.656 4.844 4.170 0.029 0.000 0.289 9 I C -1.535 174.771 176.117 0.315 0.000 1.026 9 I CA -0.432 61.083 61.300 0.357 0.000 1.078 9 I CB 1.617 39.849 38.000 0.386 0.000 1.249 9 I HN 0.378 nan 8.210 nan 0.000 0.429 10 V N 6.416 126.427 119.914 0.162 0.000 3.178 10 V HA 0.879 5.016 4.120 0.029 0.000 0.302 10 V C -1.341 174.781 176.094 0.046 0.000 1.262 10 V CA -0.216 62.106 62.300 0.036 0.000 1.030 10 V CB 2.254 33.840 31.823 -0.395 0.000 1.074 10 V HN 0.867 nan 8.190 nan 0.000 0.438 11 A N 3.846 126.697 122.820 0.052 0.000 2.287 11 A HA 1.015 5.353 4.320 0.029 0.000 0.317 11 A C -0.247 177.374 177.584 0.061 0.000 1.220 11 A CA 0.102 52.159 52.037 0.034 0.000 0.835 11 A CB 1.210 20.245 19.000 0.059 0.000 1.180 11 A HN 2.106 nan 8.150 nan 0.000 0.500 12 A N 1.897 124.676 122.820 -0.068 0.000 2.475 12 A HA 0.701 5.038 4.320 0.029 0.000 0.301 12 A C -1.195 176.313 177.584 -0.126 0.000 1.059 12 A CA -0.537 51.485 52.037 -0.025 0.000 0.710 12 A CB 1.183 20.118 19.000 -0.109 0.000 1.288 12 A HN 1.420 nan 8.150 nan 0.000 0.408 13 L N 1.673 122.883 121.223 -0.022 0.000 2.265 13 L HA 0.399 4.756 4.340 0.029 0.000 0.288 13 L C 0.186 177.081 176.870 0.041 0.000 1.058 13 L CA 0.119 54.933 54.840 -0.043 0.000 0.809 13 L CB 0.454 42.574 42.059 0.101 0.000 1.179 13 L HN 0.660 nan 8.230 nan 0.000 0.429 14 K N 6.424 126.839 120.400 0.024 0.000 2.202 14 K HA 0.318 4.656 4.320 0.029 0.000 0.264 14 K C -1.758 174.882 176.600 0.067 0.000 1.010 14 K CA -1.310 55.004 56.287 0.045 0.000 0.940 14 K CB 0.729 33.253 32.500 0.039 0.000 0.983 14 K HN 0.482 nan 8.250 nan 0.000 0.475 15 P HA 0.075 nan 4.420 nan 0.000 0.252 15 P C 0.483 177.807 177.300 0.040 0.000 1.218 15 P CA 0.337 63.464 63.100 0.045 0.000 0.807 15 P CB 0.372 32.093 31.700 0.035 0.000 1.072 16 A N 0.548 123.408 122.820 0.067 0.000 2.167 16 A HA 0.119 4.457 4.320 0.029 0.000 0.214 16 A C 1.121 178.796 177.584 0.152 0.000 1.151 16 A CA 0.271 52.351 52.037 0.071 0.000 0.735 16 A CB -1.050 18.006 19.000 0.095 0.000 0.802 16 A HN 0.154 nan 8.150 nan 0.000 0.467 17 L N -1.984 119.312 121.223 0.121 0.000 3.512 17 L HA -0.177 4.180 4.340 0.029 0.000 0.446 17 L C 0.792 177.749 176.870 0.146 0.000 1.290 17 L CA -0.265 54.609 54.840 0.057 0.000 0.871 17 L CB -2.467 39.540 42.059 -0.087 0.000 1.767 17 L HN 0.439 nan 8.230 nan 0.000 0.855 18 G N 0.723 109.648 108.800 0.209 0.000 2.432 18 G HA2 0.511 4.488 3.960 0.029 0.000 0.257 18 G HA3 0.511 4.488 3.960 0.029 0.000 0.257 18 G C 0.843 175.735 174.900 -0.014 0.000 1.238 18 G CA 0.123 45.173 45.100 -0.083 0.000 0.838 18 G HN 0.633 nan 8.290 nan 0.000 0.547 19 I N -0.613 119.843 120.570 -0.189 0.000 4.557 19 I HA 0.566 4.753 4.170 0.029 0.000 0.333 19 I C 0.586 176.528 176.117 -0.292 0.000 1.332 19 I CA -0.151 61.079 61.300 -0.116 0.000 1.240 19 I CB 0.850 38.809 38.000 -0.068 0.000 1.312 19 I HN 0.659 nan 8.210 nan 0.000 0.457 20 G N 0.371 108.960 108.800 -0.352 0.000 2.576 20 G HA2 0.497 4.474 3.960 0.029 0.000 0.290 20 G HA3 0.497 4.474 3.960 0.029 0.000 0.290 20 G C -2.556 172.224 174.900 -0.201 0.000 1.442 20 G CA -0.564 44.345 45.100 -0.318 0.000 0.792 20 G HN 0.099 nan 8.290 nan 0.000 0.491 21 Y N 0.274 120.397 120.300 -0.296 0.000 2.323 21 Y HA 0.439 5.006 4.550 0.028 0.000 0.322 21 Y C 0.449 176.250 175.900 -0.164 0.000 1.133 21 Y CA 0.382 58.353 58.100 -0.216 0.000 1.093 21 Y CB 1.379 39.719 38.460 -0.200 0.000 1.203 21 Y HN 1.606 nan 8.280 nan 0.000 0.427 22 K N 3.213 123.242 120.400 -0.619 0.000 3.311 22 K HA -0.050 4.287 4.320 0.029 0.000 0.270 22 K C 1.100 177.550 176.600 -0.249 0.000 0.927 22 K CA 1.673 57.683 56.287 -0.463 0.000 0.706 22 K CB -2.567 29.569 32.500 -0.605 0.000 1.418 22 K HN 2.453 nan 8.250 nan 0.000 0.459 23 G N -1.877 106.804 108.800 -0.198 0.000 2.184 23 G HA2 -0.166 3.811 3.960 0.029 0.000 0.264 23 G HA3 -0.166 3.811 3.960 0.029 0.000 0.264 23 G C 0.171 174.989 174.900 -0.137 0.000 0.975 23 G CA 1.358 46.372 45.100 -0.144 0.000 0.642 23 G HN 2.115 nan 8.290 nan 0.000 0.536 24 K N -0.705 119.604 120.400 -0.153 0.000 2.395 24 K HA 0.865 5.203 4.320 0.029 0.000 0.245 24 K C -0.060 176.390 176.600 -0.251 0.000 1.017 24 K CA -1.450 54.739 56.287 -0.165 0.000 0.852 24 K CB 0.711 33.136 32.500 -0.124 0.000 1.311 24 K HN 0.091 nan 8.250 nan 0.000 0.452 25 M N 1.497 120.898 119.600 -0.333 0.000 2.235 25 M HA 0.254 4.752 4.480 0.029 0.000 0.351 25 M C -1.663 174.222 176.300 -0.690 0.000 1.178 25 M CA -1.787 53.139 55.300 -0.623 0.000 1.143 25 M CB 1.026 33.229 32.600 -0.662 0.000 1.530 25 M HN 0.484 nan 8.290 nan 0.000 0.461 26 P HA 0.049 nan 4.420 nan 0.000 0.253 26 P C -1.632 175.433 177.300 -0.392 0.000 1.281 26 P CA 0.485 63.201 63.100 -0.641 0.000 0.792 26 P CB -0.224 31.111 31.700 -0.609 0.000 1.193 27 W N -2.329 118.873 121.300 -0.163 0.000 3.066 27 W HA 0.543 5.221 4.660 0.029 0.000 0.330 27 W C -1.352 175.057 176.519 -0.183 0.000 1.253 27 W CA -1.144 56.061 57.345 -0.233 0.000 1.187 27 W CB 0.785 29.831 29.460 -0.691 0.000 1.434 27 W HN -0.479 nan 8.180 nan 0.000 0.572 28 R N 2.583 123.177 120.500 0.156 0.000 2.472 28 R HA 0.466 4.823 4.340 0.029 0.000 0.294 28 R C -1.800 174.562 176.300 0.103 0.000 1.243 28 R CA -0.573 55.584 56.100 0.096 0.000 1.023 28 R CB 0.610 30.946 30.300 0.061 0.000 1.157 28 R HN 0.811 nan 8.270 nan 0.000 0.530 29 L N 5.658 126.925 121.223 0.073 0.000 2.283 29 L HA 0.418 4.776 4.340 0.029 0.000 0.281 29 L C 1.526 178.437 176.870 0.069 0.000 1.033 29 L CA -0.861 53.980 54.840 0.001 0.000 0.848 29 L CB 1.404 43.267 42.059 -0.327 0.000 1.226 29 L HN 0.376 nan 8.230 nan 0.000 0.429 30 R N 1.833 122.400 120.500 0.111 0.000 2.091 30 R HA -0.123 4.235 4.340 0.029 0.000 0.238 30 R C 1.681 178.072 176.300 0.152 0.000 1.136 30 R CA 1.401 57.568 56.100 0.112 0.000 0.959 30 R CB -0.160 30.196 30.300 0.094 0.000 0.856 30 R HN 0.539 nan 8.270 nan 0.000 0.437 31 K N 0.411 120.938 120.400 0.212 0.000 2.097 31 K HA -0.116 4.222 4.320 0.029 0.000 0.205 31 K C 2.031 178.840 176.600 0.348 0.000 1.050 31 K CA 0.776 57.224 56.287 0.268 0.000 0.938 31 K CB -0.013 32.654 32.500 0.277 0.000 0.718 31 K HN 0.081 nan 8.250 nan 0.000 0.442 32 E N 1.376 121.774 120.200 0.330 0.000 2.072 32 E HA -0.150 4.217 4.350 0.029 0.000 0.191 32 E C 1.913 178.700 176.600 0.311 0.000 0.985 32 E CA 1.036 57.625 56.400 0.315 0.000 0.801 32 E CB -0.032 29.607 29.700 -0.101 0.000 0.750 32 E HN 0.286 nan 8.360 nan 0.000 0.452 33 I N 0.339 121.032 120.570 0.205 0.000 2.208 33 I HA -0.285 3.902 4.170 0.029 0.000 0.245 33 I C 2.872 179.138 176.117 0.249 0.000 1.097 33 I CA 1.204 62.631 61.300 0.212 0.000 1.363 33 I CB -0.362 37.710 38.000 0.121 0.000 1.051 33 I HN 0.034 nan 8.210 nan 0.000 0.413 34 R N 0.220 120.841 120.500 0.202 0.000 2.092 34 R HA -0.232 4.125 4.340 0.029 0.000 0.231 34 R C 2.545 178.927 176.300 0.137 0.000 1.119 34 R CA 1.530 57.717 56.100 0.145 0.000 0.970 34 R CB -0.433 29.944 30.300 0.128 0.000 0.864 34 R HN 0.382 nan 8.270 nan 0.000 0.440 35 Y N 0.276 120.615 120.300 0.064 0.000 2.097 35 Y HA -0.317 4.251 4.550 0.030 0.000 0.282 35 Y C 1.894 177.758 175.900 -0.060 0.000 1.152 35 Y CA 2.104 60.169 58.100 -0.059 0.000 1.136 35 Y CB -0.660 37.688 38.460 -0.187 0.000 0.975 35 Y HN 0.144 nan 8.280 nan 0.000 0.498 36 F N 1.527 121.448 119.950 -0.049 0.000 2.063 36 F HA -0.302 4.242 4.527 0.028 0.000 0.298 36 F C 2.508 178.166 175.800 -0.237 0.000 1.109 36 F CA 2.484 60.386 58.000 -0.163 0.000 1.212 36 F CB -0.518 38.486 39.000 0.007 0.000 0.973 36 F HN -0.028 nan 8.300 nan 0.000 0.480 37 K N 0.608 120.834 120.400 -0.290 0.000 2.026 37 K HA -0.205 4.133 4.320 0.029 0.000 0.208 37 K C 1.785 178.168 176.600 -0.362 0.000 1.048 37 K CA 2.128 58.207 56.287 -0.346 0.000 0.929 37 K CB -0.769 31.683 32.500 -0.081 0.000 0.713 37 K HN 0.329 nan 8.250 nan 0.000 0.439 38 D N 0.326 120.558 120.400 -0.281 0.000 2.097 38 D HA -0.134 4.523 4.640 0.029 0.000 0.195 38 D C 2.060 178.148 176.300 -0.352 0.000 0.989 38 D CA 1.059 54.907 54.000 -0.253 0.000 0.827 38 D CB -0.280 40.414 40.800 -0.178 0.000 0.966 38 D HN -0.009 nan 8.370 nan 0.000 0.456 39 V N 1.177 120.762 119.914 -0.547 0.000 2.295 39 V HA -0.236 3.902 4.120 0.029 0.000 0.246 39 V C 2.658 178.389 176.094 -0.605 0.000 1.049 39 V CA 2.286 64.251 62.300 -0.558 0.000 1.024 39 V CB -1.070 30.302 31.823 -0.752 0.000 0.648 39 V HN 0.388 nan 8.190 nan 0.000 0.447 40 T N -2.000 112.041 114.554 -0.856 0.000 3.035 40 T HA -0.137 4.231 4.350 0.029 0.000 0.268 40 T C 1.739 176.224 174.700 -0.359 0.000 1.109 40 T CA 1.625 63.187 62.100 -0.897 0.000 1.119 40 T CB -0.399 67.833 68.868 -1.060 0.000 0.900 40 T HN 0.650 nan 8.240 nan 0.000 0.503 41 T N -0.519 113.854 114.554 -0.302 0.000 2.983 41 T HA 0.210 4.578 4.350 0.029 0.000 0.250 41 T C 1.171 175.817 174.700 -0.089 0.000 1.037 41 T CA -0.447 61.562 62.100 -0.153 0.000 1.142 41 T CB -0.201 68.582 68.868 -0.142 0.000 0.876 41 T HN 0.161 nan 8.240 nan 0.000 0.455 42 R N 3.171 123.608 120.500 -0.105 0.000 2.570 42 R HA 0.341 4.698 4.340 0.029 0.000 0.277 42 R C 0.304 176.582 176.300 -0.037 0.000 1.039 42 R CA 0.525 56.584 56.100 -0.067 0.000 1.065 42 R CB 0.217 30.471 30.300 -0.077 0.000 0.964 42 R HN 0.705 nan 8.270 nan 0.000 0.428 43 T N -2.087 112.445 114.554 -0.035 0.000 2.901 43 T HA 0.353 4.721 4.350 0.029 0.000 0.293 43 T C 0.679 175.354 174.700 -0.042 0.000 1.084 43 T CA -0.818 61.261 62.100 -0.035 0.000 1.008 43 T CB 2.082 70.936 68.868 -0.023 0.000 1.170 43 T HN 0.373 nan 8.240 nan 0.000 0.509 44 T N -0.076 114.449 114.554 -0.048 0.000 3.046 44 T HA 0.364 4.731 4.350 0.029 0.000 0.242 44 T C 1.272 175.951 174.700 -0.034 0.000 1.018 44 T CA 0.881 62.955 62.100 -0.044 0.000 1.131 44 T CB -0.313 68.521 68.868 -0.057 0.000 0.904 44 T HN 1.017 nan 8.240 nan 0.000 0.459 45 K N 2.843 123.222 120.400 -0.034 0.000 2.180 45 K HA 0.359 4.697 4.320 0.029 0.000 0.251 45 K C -1.467 175.121 176.600 -0.020 0.000 1.014 45 K CA -1.209 55.062 56.287 -0.026 0.000 0.913 45 K CB -1.042 31.442 32.500 -0.027 0.000 1.008 45 K HN 0.125 nan 8.250 nan 0.000 0.490 46 P HA -0.126 nan 4.420 nan 0.000 0.212 46 P C -0.124 177.169 177.300 -0.011 0.000 1.179 46 P CA 1.084 64.177 63.100 -0.013 0.000 0.898 46 P CB 0.262 31.956 31.700 -0.011 0.000 0.775 47 N N 0.312 119.006 118.700 -0.010 0.000 2.546 47 N HA 0.103 4.860 4.740 0.029 0.000 0.286 47 N C 0.232 175.737 175.510 -0.007 0.000 1.259 47 N CA 0.089 53.135 53.050 -0.007 0.000 0.939 47 N CB 0.434 38.918 38.487 -0.006 0.000 1.243 47 N HN 0.347 nan 8.380 nan 0.000 0.511 48 T N -1.679 112.870 114.554 -0.009 0.000 2.949 48 T HA 0.633 5.000 4.350 0.029 0.000 0.287 48 T C 0.061 174.759 174.700 -0.004 0.000 1.034 48 T CA -0.736 61.359 62.100 -0.008 0.000 1.018 48 T CB 2.259 71.118 68.868 -0.014 0.000 1.135 48 T HN 0.075 nan 8.240 nan 0.000 0.532 49 R N 0.568 121.070 120.500 0.002 0.000 2.799 49 R HA 0.540 4.897 4.340 0.029 0.000 0.270 49 R C -0.888 175.428 176.300 0.026 0.000 1.010 49 R CA -1.109 54.999 56.100 0.012 0.000 0.916 49 R CB 1.256 31.567 30.300 0.018 0.000 1.228 49 R HN 0.557 nan 8.270 nan 0.000 0.469 50 N N -0.097 118.634 118.700 0.051 0.000 2.482 50 N HA 0.567 5.325 4.740 0.029 0.000 0.279 50 N C -1.017 174.557 175.510 0.105 0.000 1.182 50 N CA -0.493 52.616 53.050 0.099 0.000 0.969 50 N CB 1.764 40.383 38.487 0.220 0.000 1.201 50 N HN 0.642 nan 8.380 nan 0.000 0.523 51 A N 0.042 122.936 122.820 0.123 0.000 2.337 51 A HA 0.651 4.989 4.320 0.029 0.000 0.329 51 A C -0.440 177.264 177.584 0.200 0.000 1.146 51 A CA -0.665 51.442 52.037 0.118 0.000 0.800 51 A CB 0.712 19.753 19.000 0.068 0.000 1.220 51 A HN 0.418 nan 8.150 nan 0.000 0.472 52 V N 0.516 120.538 119.914 0.181 0.000 2.540 52 V HA 0.803 4.940 4.120 0.029 0.000 0.302 52 V C -0.497 175.701 176.094 0.174 0.000 1.035 52 V CA -0.725 61.711 62.300 0.228 0.000 0.873 52 V CB 0.869 32.827 31.823 0.225 0.000 0.992 52 V HN 1.153 nan 8.190 nan 0.000 0.428 53 I N 4.486 125.161 120.570 0.175 0.000 2.474 53 I HA 0.910 5.097 4.170 0.029 0.000 0.294 53 I C -0.412 175.765 176.117 0.101 0.000 1.005 53 I CA -0.799 60.569 61.300 0.112 0.000 1.113 53 I CB 1.871 39.921 38.000 0.084 0.000 1.289 53 I HN 1.061 nan 8.210 nan 0.000 0.436 54 M N 4.499 124.141 119.600 0.069 0.000 2.618 54 M HA 0.843 5.341 4.480 0.029 0.000 0.281 54 M C -0.331 175.973 176.300 0.007 0.000 1.267 54 M CA -0.728 54.598 55.300 0.043 0.000 0.845 54 M CB 1.534 34.206 32.600 0.120 0.000 1.732 54 M HN 0.745 nan 8.290 nan 0.000 0.461 55 G N 0.525 109.309 108.800 -0.027 0.000 2.537 55 G HA2 0.339 4.316 3.960 0.029 0.000 0.273 55 G HA3 0.339 4.316 3.960 0.029 0.000 0.273 55 G C 0.233 175.136 174.900 0.006 0.000 1.189 55 G CA -0.611 44.463 45.100 -0.044 0.000 0.881 55 G HN 1.002 nan 8.290 nan 0.000 0.535 56 R N 0.213 120.686 120.500 -0.045 0.000 2.091 56 R HA -0.105 4.252 4.340 0.029 0.000 0.238 56 R C 2.298 178.653 176.300 0.092 0.000 1.136 56 R CA 1.741 57.844 56.100 0.005 0.000 0.959 56 R CB -0.211 30.001 30.300 -0.147 0.000 0.856 56 R HN 0.591 nan 8.270 nan 0.000 0.437 57 K N -0.812 119.601 120.400 0.022 0.000 2.057 57 K HA -0.089 4.248 4.320 0.029 0.000 0.207 57 K C 2.063 178.687 176.600 0.039 0.000 1.049 57 K CA 1.961 58.259 56.287 0.019 0.000 0.931 57 K CB -0.112 32.372 32.500 -0.026 0.000 0.714 57 K HN 0.211 nan 8.250 nan 0.000 0.440 58 T N 0.836 115.415 114.554 0.043 0.000 2.708 58 T HA -0.202 4.166 4.350 0.029 0.000 0.266 58 T C 1.223 176.002 174.700 0.132 0.000 1.037 58 T CA 1.138 63.266 62.100 0.047 0.000 1.146 58 T CB -0.329 68.546 68.868 0.012 0.000 0.865 58 T HN 0.460 nan 8.240 nan 0.000 0.435 59 W N 2.231 123.531 121.300 0.001 0.000 2.317 59 W HA -0.205 4.472 4.660 0.028 0.000 0.318 59 W C 1.828 178.365 176.519 0.030 0.000 1.227 59 W CA 1.636 59.003 57.345 0.036 0.000 1.269 59 W CB -0.274 29.225 29.460 0.066 0.000 1.155 59 W HN 0.400 nan 8.180 nan 0.000 0.484 60 E N 0.091 120.373 120.200 0.137 0.000 2.265 60 E HA -0.203 4.165 4.350 0.029 0.000 0.196 60 E C 2.220 178.773 176.600 -0.078 0.000 0.996 60 E CA 1.617 58.015 56.400 -0.004 0.000 0.832 60 E CB -0.272 29.475 29.700 0.079 0.000 0.756 60 E HN 0.255 nan 8.360 nan 0.000 0.491 61 S N 0.348 116.014 115.700 -0.057 0.000 2.489 61 S HA -0.011 4.477 4.470 0.029 0.000 0.228 61 S C 0.909 175.456 174.600 -0.088 0.000 0.995 61 S CA -0.031 58.129 58.200 -0.066 0.000 0.934 61 S CB -0.232 62.936 63.200 -0.054 0.000 0.771 61 S HN 0.051 nan 8.310 nan 0.000 0.522 62 I N 2.850 123.332 120.570 -0.147 0.000 2.441 62 I HA 0.329 4.516 4.170 0.029 0.000 0.287 62 I C -2.473 173.541 176.117 -0.171 0.000 1.049 62 I CA -2.712 58.508 61.300 -0.134 0.000 1.381 62 I CB 0.782 38.653 38.000 -0.214 0.000 1.409 62 I HN -0.019 nan 8.210 nan 0.000 0.523 63 P HA -0.030 nan 4.420 nan 0.000 0.265 63 P C 0.299 177.411 177.300 -0.314 0.000 1.193 63 P CA -0.237 62.759 63.100 -0.173 0.000 0.765 63 P CB 0.480 32.103 31.700 -0.127 0.000 0.823 64 Q N 3.182 122.802 119.800 -0.300 0.000 2.173 64 Q HA -0.278 4.079 4.340 0.029 0.000 0.208 64 Q C 0.727 176.539 176.000 -0.314 0.000 0.989 64 Q CA 1.802 57.434 55.803 -0.285 0.000 0.872 64 Q CB -0.620 28.006 28.738 -0.188 0.000 0.909 64 Q HN 0.286 nan 8.270 nan 0.000 0.420 65 K N 0.159 120.277 120.400 -0.470 0.000 2.365 65 K HA -0.012 4.325 4.320 0.029 0.000 0.199 65 K C 0.621 176.943 176.600 -0.464 0.000 1.045 65 K CA 0.907 56.883 56.287 -0.517 0.000 0.962 65 K CB 0.053 32.109 32.500 -0.740 0.000 0.759 65 K HN 0.305 nan 8.250 nan 0.000 0.469 66 F N 1.317 121.210 119.950 -0.095 0.000 2.647 66 F HA 0.252 4.797 4.527 0.029 0.000 0.300 66 F C 0.265 175.996 175.800 -0.114 0.000 1.106 66 F CA -0.919 57.032 58.000 -0.082 0.000 1.313 66 F CB -0.189 38.772 39.000 -0.064 0.000 1.007 66 F HN -0.118 nan 8.300 nan 0.000 0.536 67 R N 0.617 121.065 120.500 -0.087 0.000 2.740 67 R HA 0.653 5.011 4.340 0.029 0.000 0.282 67 R C -3.088 173.202 176.300 -0.016 0.000 0.969 67 R CA -1.778 54.212 56.100 -0.184 0.000 0.918 67 R CB 1.044 30.909 30.300 -0.725 0.000 1.175 67 R HN -0.196 nan 8.270 nan 0.000 0.464 68 P HA 0.103 nan 4.420 nan 0.000 0.273 68 P C -0.232 177.173 177.300 0.176 0.000 1.250 68 P CA -0.517 62.758 63.100 0.290 0.000 0.793 68 P CB 0.599 32.506 31.700 0.344 0.000 1.011 69 L N 2.204 123.559 121.223 0.220 0.000 2.455 69 L HA 0.161 4.518 4.340 0.029 0.000 0.272 69 L C -1.606 175.334 176.870 0.117 0.000 1.174 69 L CA -1.613 53.320 54.840 0.154 0.000 0.869 69 L CB -0.219 41.949 42.059 0.182 0.000 1.130 69 L HN 0.280 nan 8.230 nan 0.000 0.474 70 P HA 0.042 nan 4.420 nan 0.000 0.271 70 P C -0.467 176.854 177.300 0.035 0.000 1.218 70 P CA -0.025 63.110 63.100 0.059 0.000 0.780 70 P CB 0.921 32.649 31.700 0.047 0.000 0.901 71 D N -1.056 119.363 120.400 0.030 0.000 2.946 71 D HA -0.155 4.502 4.640 0.029 0.000 0.202 71 D C 0.031 176.341 176.300 0.016 0.000 1.068 71 D CA 1.228 55.237 54.000 0.014 0.000 1.011 71 D CB -0.936 39.860 40.800 -0.007 0.000 1.105 71 D HN 0.572 nan 8.370 nan 0.000 0.425 72 R N -0.324 120.197 120.500 0.035 0.000 2.744 72 R HA 0.569 4.927 4.340 0.029 0.000 0.279 72 R C -0.514 175.827 176.300 0.067 0.000 0.977 72 R CA -0.976 55.153 56.100 0.048 0.000 0.906 72 R CB 1.803 32.132 30.300 0.047 0.000 1.197 72 R HN -0.035 nan 8.270 nan 0.000 0.463 73 L N 2.122 123.383 121.223 0.063 0.000 2.410 73 L HA 0.190 4.547 4.340 0.029 0.000 0.273 73 L C -0.662 176.256 176.870 0.080 0.000 1.144 73 L CA 0.560 55.435 54.840 0.059 0.000 0.863 73 L CB 0.270 42.354 42.059 0.041 0.000 1.140 73 L HN 0.526 nan 8.230 nan 0.000 0.463 74 N N 6.485 125.232 118.700 0.078 0.000 2.419 74 N HA 0.451 5.209 4.740 0.029 0.000 0.277 74 N C -1.056 174.455 175.510 0.002 0.000 1.006 74 N CA -0.518 52.586 53.050 0.090 0.000 0.923 74 N CB 1.574 40.166 38.487 0.176 0.000 1.140 74 N HN 0.513 nan 8.380 nan 0.000 0.488 75 I N 3.084 123.663 120.570 0.015 0.000 2.436 75 I HA 0.410 4.597 4.170 0.029 0.000 0.289 75 I C -0.787 175.306 176.117 -0.040 0.000 1.010 75 I CA -0.755 60.535 61.300 -0.017 0.000 1.098 75 I CB 1.587 39.600 38.000 0.022 0.000 1.266 75 I HN 0.289 nan 8.210 nan 0.000 0.434 76 I N 6.881 127.398 120.570 -0.087 0.000 2.436 76 I HA 0.407 4.594 4.170 0.029 0.000 0.289 76 I C -0.498 175.622 176.117 0.004 0.000 1.010 76 I CA -0.205 61.036 61.300 -0.098 0.000 1.098 76 I CB 1.577 39.385 38.000 -0.320 0.000 1.266 76 I HN 0.289 nan 8.210 nan 0.000 0.434 77 L N 4.862 126.065 121.223 -0.033 0.000 2.309 77 L HA 0.758 5.115 4.340 0.029 0.000 0.282 77 L C 0.061 176.784 176.870 -0.246 0.000 1.036 77 L CA -0.380 54.420 54.840 -0.066 0.000 0.806 77 L CB 1.735 43.764 42.059 -0.050 0.000 1.220 77 L HN 0.663 nan 8.230 nan 0.000 0.429 78 S N 1.510 116.973 115.700 -0.396 0.000 2.536 78 S HA 0.395 4.882 4.470 0.029 0.000 0.271 78 S C 0.444 174.841 174.600 -0.339 0.000 1.134 78 S CA -0.738 57.111 58.200 -0.586 0.000 0.897 78 S CB 1.915 64.253 63.200 -1.436 0.000 1.094 78 S HN 0.699 nan 8.310 nan 0.000 0.473 79 R N 1.598 121.958 120.500 -0.234 0.000 2.189 79 R HA 0.016 4.373 4.340 0.029 0.000 0.223 79 R C 1.488 177.722 176.300 -0.110 0.000 1.092 79 R CA 1.304 57.327 56.100 -0.129 0.000 0.989 79 R CB -0.245 29.999 30.300 -0.094 0.000 0.876 79 R HN 0.532 nan 8.270 nan 0.000 0.457 80 S N -0.428 115.170 115.700 -0.170 0.000 2.527 80 S HA 0.040 4.528 4.470 0.029 0.000 0.222 80 S C -0.279 174.346 174.600 0.042 0.000 0.985 80 S CA 0.293 58.444 58.200 -0.082 0.000 0.921 80 S CB 0.061 63.199 63.200 -0.103 0.000 0.772 80 S HN 0.131 nan 8.310 nan 0.000 0.529 81 Y N 2.669 122.924 120.300 -0.075 0.000 2.309 81 Y HA 0.403 4.970 4.550 0.029 0.000 0.327 81 Y C 0.850 176.735 175.900 -0.024 0.000 1.172 81 Y CA -1.668 56.391 58.100 -0.067 0.000 1.280 81 Y CB 0.244 38.609 38.460 -0.159 0.000 1.234 81 Y HN 0.001 nan 8.280 nan 0.000 0.512 82 E N 1.529 121.833 120.200 0.172 0.000 2.318 82 E HA 0.130 4.498 4.350 0.029 0.000 0.265 82 E C -0.537 176.107 176.600 0.073 0.000 1.069 82 E CA -0.620 55.831 56.400 0.086 0.000 0.893 82 E CB 0.523 30.254 29.700 0.052 0.000 1.076 82 E HN 0.479 nan 8.360 nan 0.000 0.414 83 N N 2.404 121.133 118.700 0.047 0.000 2.399 83 N HA 0.050 4.807 4.740 0.029 0.000 0.259 83 N C -0.258 175.257 175.510 0.008 0.000 1.160 83 N CA 0.296 53.365 53.050 0.033 0.000 0.946 83 N CB 0.648 39.150 38.487 0.025 0.000 1.156 83 N HN 0.423 nan 8.380 nan 0.000 0.489 84 E N 2.512 122.707 120.200 -0.007 0.000 2.308 84 E HA 0.323 4.690 4.350 0.029 0.000 0.275 84 E C -1.057 175.492 176.600 -0.085 0.000 0.890 84 E CA -0.627 55.742 56.400 -0.052 0.000 0.754 84 E CB 1.587 31.235 29.700 -0.086 0.000 1.207 84 E HN 0.348 nan 8.360 nan 0.000 0.426 85 I N 6.374 126.896 120.570 -0.081 0.000 2.337 85 I HA 0.122 4.309 4.170 0.029 0.000 0.291 85 I C 1.300 177.338 176.117 -0.132 0.000 1.046 85 I CA -0.142 61.104 61.300 -0.091 0.000 1.324 85 I CB 0.688 38.654 38.000 -0.057 0.000 1.409 85 I HN 0.689 nan 8.210 nan 0.000 0.494 86 I N 4.432 124.888 120.570 -0.190 0.000 2.162 86 I HA -0.133 4.055 4.170 0.029 0.000 0.238 86 I C 0.580 176.625 176.117 -0.120 0.000 1.076 86 I CA 1.305 62.478 61.300 -0.212 0.000 1.353 86 I CB -0.171 37.629 38.000 -0.333 0.000 1.063 86 I HN 0.703 nan 8.210 nan 0.000 0.408 87 D N -1.876 118.470 120.400 -0.090 0.000 2.812 87 D HA 0.048 4.706 4.640 0.029 0.000 0.318 87 D C 0.058 176.338 176.300 -0.034 0.000 1.234 87 D CA -0.540 53.431 54.000 -0.049 0.000 0.989 87 D CB 0.387 41.169 40.800 -0.030 0.000 1.442 87 D HN -0.166 nan 8.370 nan 0.000 0.537 88 D N -1.664 118.726 120.400 -0.017 0.000 2.309 88 D HA -0.050 4.607 4.640 0.029 0.000 0.212 88 D C 0.575 176.876 176.300 0.002 0.000 0.968 88 D CA 1.019 55.014 54.000 -0.008 0.000 0.882 88 D CB 0.105 40.904 40.800 -0.002 0.000 0.918 88 D HN 0.272 nan 8.370 nan 0.000 0.503 89 N N -0.773 117.932 118.700 0.010 0.000 2.220 89 N HA 0.172 4.930 4.740 0.029 0.000 0.195 89 N C -0.355 175.170 175.510 0.025 0.000 1.123 89 N CA 0.091 53.160 53.050 0.032 0.000 0.874 89 N CB 1.603 40.127 38.487 0.062 0.000 0.995 89 N HN 0.220 nan 8.380 nan 0.000 0.498 90 I N 1.248 121.806 120.570 -0.021 0.000 2.534 90 I HA 0.406 4.594 4.170 0.029 0.000 0.288 90 I C -0.875 175.166 176.117 -0.127 0.000 1.077 90 I CA -0.484 60.765 61.300 -0.085 0.000 1.051 90 I CB 2.478 40.407 38.000 -0.119 0.000 1.234 90 I HN -0.304 nan 8.210 nan 0.000 0.425 91 I N 4.753 125.256 120.570 -0.113 0.000 2.509 91 I HA 0.395 4.582 4.170 0.029 0.000 0.293 91 I C -0.518 175.585 176.117 -0.024 0.000 1.020 91 I CA -0.522 60.729 61.300 -0.082 0.000 1.088 91 I CB 1.966 39.945 38.000 -0.035 0.000 1.267 91 I HN 0.523 nan 8.210 nan 0.000 0.430 92 H N 3.969 122.912 119.070 -0.213 0.000 2.457 92 H HA 0.807 5.380 4.556 0.029 0.000 0.335 92 H C -0.642 174.654 175.328 -0.054 0.000 1.115 92 H CA -0.821 55.082 56.048 -0.241 0.000 1.219 92 H CB 2.108 31.529 29.762 -0.569 0.000 1.471 92 H HN 0.725 nan 8.280 nan 0.000 0.491 93 A N 1.069 123.982 122.820 0.155 0.000 2.610 93 A HA 0.294 4.631 4.320 0.029 0.000 0.291 93 A C 0.148 177.795 177.584 0.105 0.000 1.086 93 A CA -0.386 51.715 52.037 0.107 0.000 0.677 93 A CB 1.057 20.090 19.000 0.055 0.000 1.278 93 A HN 0.685 nan 8.150 nan 0.000 0.414 94 S N -0.573 115.162 115.700 0.059 0.000 2.539 94 S HA 0.442 4.929 4.470 0.029 0.000 0.221 94 S C 0.477 175.077 174.600 0.000 0.000 0.987 94 S CA 0.702 58.910 58.200 0.015 0.000 0.929 94 S CB -0.429 62.779 63.200 0.014 0.000 0.832 94 S HN 2.166 nan 8.310 nan 0.000 0.492 95 S N -0.173 115.534 115.700 0.012 0.000 2.537 95 S HA 0.537 5.024 4.470 0.029 0.000 0.270 95 S C 0.360 174.970 174.600 0.017 0.000 1.142 95 S CA -0.808 57.398 58.200 0.010 0.000 0.870 95 S CB 0.812 64.018 63.200 0.010 0.000 1.112 95 S HN 0.153 nan 8.310 nan 0.000 0.466 96 I N 1.324 121.905 120.570 0.018 0.000 2.127 96 I HA -0.170 4.017 4.170 0.029 0.000 0.241 96 I C 2.416 178.546 176.117 0.023 0.000 1.075 96 I CA 2.048 63.363 61.300 0.024 0.000 1.334 96 I CB -0.212 37.807 38.000 0.031 0.000 1.040 96 I HN 1.030 nan 8.210 nan 0.000 0.405 97 E N -0.131 120.082 120.200 0.020 0.000 2.077 97 E HA -0.256 4.111 4.350 0.029 0.000 0.193 97 E C 2.266 178.875 176.600 0.015 0.000 0.989 97 E CA 1.461 57.871 56.400 0.017 0.000 0.800 97 E CB -0.067 29.643 29.700 0.016 0.000 0.746 97 E HN 0.496 nan 8.360 nan 0.000 0.452 98 S N -0.050 115.659 115.700 0.015 0.000 2.370 98 S HA -0.208 4.280 4.470 0.029 0.000 0.226 98 S C 2.087 176.696 174.600 0.015 0.000 1.033 98 S CA 1.771 59.980 58.200 0.015 0.000 1.011 98 S CB -0.358 62.852 63.200 0.017 0.000 0.852 98 S HN 0.476 nan 8.310 nan 0.000 0.457 99 S N 1.363 117.074 115.700 0.018 0.000 2.382 99 S HA -0.019 4.468 4.470 0.029 0.000 0.228 99 S C 1.863 176.471 174.600 0.013 0.000 1.027 99 S CA 1.273 59.484 58.200 0.018 0.000 0.991 99 S CB -0.834 62.380 63.200 0.022 0.000 0.823 99 S HN 0.559 nan 8.310 nan 0.000 0.469 100 L N 1.633 122.864 121.223 0.014 0.000 2.275 100 L HA -0.017 4.341 4.340 0.029 0.000 0.215 100 L C 2.325 179.200 176.870 0.007 0.000 1.119 100 L CA 0.761 55.607 54.840 0.011 0.000 0.790 100 L CB -0.717 41.350 42.059 0.012 0.000 0.919 100 L HN 0.347 nan 8.230 nan 0.000 0.443 101 N N -0.047 118.658 118.700 0.007 0.000 2.381 101 N HA -0.089 4.669 4.740 0.029 0.000 0.182 101 N C 1.490 177.001 175.510 0.002 0.000 1.025 101 N CA 0.924 53.977 53.050 0.004 0.000 0.888 101 N CB 0.089 38.579 38.487 0.005 0.000 0.965 101 N HN 0.222 nan 8.380 nan 0.000 0.438 102 L N 0.557 121.781 121.223 0.001 0.000 2.558 102 L HA 0.138 4.495 4.340 0.029 0.000 0.225 102 L C 0.784 177.652 176.870 -0.003 0.000 1.128 102 L CA 0.317 55.156 54.840 -0.003 0.000 0.868 102 L CB -1.054 41.002 42.059 -0.005 0.000 1.006 102 L HN -0.096 nan 8.230 nan 0.000 0.454 103 V N -1.964 117.950 119.914 -0.000 0.000 2.667 103 V HA 0.905 5.042 4.120 0.029 0.000 0.308 103 V C -0.033 176.060 176.094 -0.002 0.000 1.048 103 V CA -0.503 61.796 62.300 -0.000 0.000 0.928 103 V CB 1.916 33.742 31.823 0.003 0.000 1.004 103 V HN 0.293 nan 8.190 nan 0.000 0.444 104 S N 0.837 116.536 115.700 -0.003 0.000 2.588 104 S HA 0.729 5.216 4.470 0.029 0.000 0.275 104 S C 0.095 174.693 174.600 -0.004 0.000 1.130 104 S CA 0.390 58.588 58.200 -0.004 0.000 0.855 104 S CB 1.195 64.393 63.200 -0.004 0.000 1.116 104 S HN 2.586 nan 8.310 nan 0.000 0.472 105 D N -1.458 118.938 120.400 -0.006 0.000 2.800 105 D HA -0.029 4.629 4.640 0.029 0.000 0.232 105 D C -0.174 176.123 176.300 -0.005 0.000 1.137 105 D CA 0.894 54.891 54.000 -0.006 0.000 0.718 105 D CB -2.239 38.558 40.800 -0.005 0.000 1.084 105 D HN 1.030 nan 8.370 nan 0.000 0.432 106 V N -0.475 119.435 119.914 -0.007 0.000 2.555 106 V HA 0.590 4.727 4.120 0.029 0.000 0.302 106 V C 1.244 177.326 176.094 -0.021 0.000 1.038 106 V CA 0.194 62.490 62.300 -0.007 0.000 0.887 106 V CB 1.817 33.639 31.823 -0.002 0.000 0.991 106 V HN 0.523 nan 8.190 nan 0.000 0.434 107 E N 4.003 124.188 120.200 -0.025 0.000 2.048 107 E HA 0.194 4.561 4.350 0.029 0.000 0.193 107 E C 0.652 177.201 176.600 -0.084 0.000 0.956 107 E CA 0.239 56.610 56.400 -0.049 0.000 0.846 107 E CB 0.475 30.146 29.700 -0.048 0.000 0.827 107 E HN 0.583 nan 8.360 nan 0.000 0.466 108 R N 0.004 120.443 120.500 -0.103 0.000 2.828 108 R HA 0.506 4.863 4.340 0.029 0.000 0.264 108 R C -1.332 174.820 176.300 -0.247 0.000 1.022 108 R CA -0.686 55.269 56.100 -0.242 0.000 1.021 108 R CB 2.489 32.553 30.300 -0.393 0.000 1.163 108 R HN 0.109 nan 8.270 nan 0.000 0.494 109 V N 2.793 122.481 119.914 -0.377 0.000 2.531 109 V HA 0.577 4.714 4.120 0.029 0.000 0.301 109 V C -1.694 174.179 176.094 -0.370 0.000 1.034 109 V CA -0.507 61.664 62.300 -0.216 0.000 0.865 109 V CB 1.154 32.943 31.823 -0.057 0.000 0.995 109 V HN 0.555 nan 8.190 nan 0.000 0.424 110 F N 6.003 126.016 119.950 0.104 0.000 2.495 110 F HA 0.624 5.168 4.527 0.028 0.000 0.327 110 F C 0.205 176.098 175.800 0.154 0.000 1.103 110 F CA -0.702 57.385 58.000 0.145 0.000 0.949 110 F CB 2.017 41.099 39.000 0.138 0.000 1.142 110 F HN 0.320 nan 8.300 nan 0.000 0.457 111 I N 4.784 125.567 120.570 0.355 0.000 2.325 111 I HA 0.253 4.440 4.170 0.029 0.000 0.291 111 I C 0.919 177.252 176.117 0.361 0.000 1.019 111 I CA -0.146 61.320 61.300 0.277 0.000 1.302 111 I CB 1.174 39.316 38.000 0.237 0.000 1.401 111 I HN 0.674 nan 8.210 nan 0.000 0.485 112 I N 3.032 123.752 120.570 0.250 0.000 4.018 112 I HA 0.637 4.825 4.170 0.029 0.000 0.337 112 I C 0.634 176.759 176.117 0.014 0.000 1.327 112 I CA -0.155 61.308 61.300 0.272 0.000 1.100 112 I CB 0.154 38.378 38.000 0.373 0.000 1.025 112 I HN 0.678 nan 8.210 nan 0.000 0.396 113 G N 0.322 108.881 108.800 -0.401 0.000 2.343 113 G HA2 0.239 4.217 3.960 0.029 0.000 0.465 113 G HA3 0.239 4.217 3.960 0.029 0.000 0.465 113 G C -0.317 174.317 174.900 -0.444 0.000 1.282 113 G CA -0.558 44.008 45.100 -0.890 0.000 0.996 113 G HN 0.479 nan 8.290 nan 0.000 0.521 114 G N -1.245 107.344 108.800 -0.352 0.000 2.714 114 G HA2 0.698 4.676 3.960 0.029 0.000 0.197 114 G HA3 0.698 4.676 3.960 0.029 0.000 0.197 114 G C 1.661 176.371 174.900 -0.316 0.000 1.449 114 G CA 1.310 46.201 45.100 -0.350 0.000 1.065 114 G HN 1.943 nan 8.290 nan 0.000 0.575 115 A N -0.893 121.905 122.820 -0.036 0.000 1.908 115 A HA -0.099 4.238 4.320 0.029 0.000 0.218 115 A C 2.108 179.747 177.584 0.091 0.000 1.181 115 A CA 2.352 54.455 52.037 0.110 0.000 0.627 115 A CB -0.699 18.331 19.000 0.049 0.000 0.818 115 A HN 0.710 nan 8.150 nan 0.000 0.445 116 E N -0.474 119.736 120.200 0.016 0.000 2.077 116 E HA -0.161 4.206 4.350 0.029 0.000 0.193 116 E C 1.909 178.529 176.600 0.033 0.000 0.989 116 E CA 1.134 57.549 56.400 0.025 0.000 0.800 116 E CB -0.135 29.561 29.700 -0.008 0.000 0.746 116 E HN 0.521 nan 8.360 nan 0.000 0.452 117 I N 0.681 121.233 120.570 -0.030 0.000 2.127 117 I HA -0.290 3.898 4.170 0.029 0.000 0.241 117 I C 2.253 178.414 176.117 0.073 0.000 1.075 117 I CA 1.499 62.776 61.300 -0.039 0.000 1.334 117 I CB -1.351 36.563 38.000 -0.143 0.000 1.040 117 I HN 0.237 nan 8.210 nan 0.000 0.405 118 Y N 1.531 121.903 120.300 0.120 0.000 2.128 118 Y HA -0.209 4.360 4.550 0.032 0.000 0.284 118 Y C 2.515 178.582 175.900 0.278 0.000 1.154 118 Y CA 1.267 59.503 58.100 0.226 0.000 1.149 118 Y CB -1.140 37.490 38.460 0.283 0.000 0.976 118 Y HN 0.295 nan 8.280 nan 0.000 0.505 119 N N -0.075 118.861 118.700 0.395 0.000 2.381 119 N HA -0.132 4.625 4.740 0.029 0.000 0.182 119 N C 1.732 177.354 175.510 0.187 0.000 1.025 119 N CA 1.159 54.389 53.050 0.299 0.000 0.888 119 N CB -0.132 38.478 38.487 0.205 0.000 0.965 119 N HN 0.466 nan 8.380 nan 0.000 0.438 120 E N 0.037 120.324 120.200 0.144 0.000 2.057 120 E HA 0.097 4.465 4.350 0.029 0.000 0.190 120 E C 1.393 178.042 176.600 0.081 0.000 0.969 120 E CA 0.341 56.795 56.400 0.091 0.000 0.812 120 E CB 0.053 29.790 29.700 0.061 0.000 0.777 120 E HN 0.008 nan 8.360 nan 0.000 0.455 121 L N 0.727 122.005 121.223 0.092 0.000 2.465 121 L HA -0.005 4.353 4.340 0.029 0.000 0.224 121 L C 1.960 178.858 176.870 0.046 0.000 1.145 121 L CA 0.626 55.511 54.840 0.074 0.000 0.834 121 L CB -0.422 41.685 42.059 0.080 0.000 0.944 121 L HN 0.270 nan 8.230 nan 0.000 0.451 122 I N -0.000 120.570 120.570 -0.000 0.000 2.454 122 I HA -0.223 3.965 4.170 0.029 0.000 0.254 122 I C 1.681 177.809 176.117 0.018 0.000 1.156 122 I CA 1.356 62.568 61.300 -0.147 0.000 1.433 122 I CB -0.307 37.424 38.000 -0.448 0.000 1.082 122 I HN 0.317 nan 8.210 nan 0.000 0.432 123 N N 0.971 119.698 118.700 0.044 0.000 2.314 123 N HA -0.002 4.756 4.740 0.029 0.000 0.200 123 N C 0.122 175.663 175.510 0.052 0.000 1.135 123 N CA 0.072 53.158 53.050 0.060 0.000 0.835 123 N CB -0.499 38.021 38.487 0.055 0.000 0.989 123 N HN 0.364 nan 8.380 nan 0.000 0.478 124 N N 1.111 119.844 118.700 0.055 0.000 2.419 124 N HA 0.019 4.776 4.740 0.029 0.000 0.264 124 N C 0.999 176.540 175.510 0.051 0.000 1.031 124 N CA 0.011 53.089 53.050 0.047 0.000 0.951 124 N CB 1.052 39.567 38.487 0.047 0.000 1.101 124 N HN 0.010 nan 8.380 nan 0.000 0.488 125 S N 3.666 119.383 115.700 0.029 0.000 2.500 125 S HA -0.074 4.413 4.470 0.029 0.000 0.239 125 S C 1.880 176.497 174.600 0.028 0.000 0.989 125 S CA 0.365 58.574 58.200 0.014 0.000 0.951 125 S CB -0.254 62.941 63.200 -0.009 0.000 0.759 125 S HN 0.634 nan 8.310 nan 0.000 0.523 126 L N 1.138 122.386 121.223 0.042 0.000 2.141 126 L HA 0.055 4.412 4.340 0.029 0.000 0.209 126 L C 0.609 177.530 176.870 0.085 0.000 1.094 126 L CA 0.347 55.218 54.840 0.052 0.000 0.763 126 L CB -0.524 41.563 42.059 0.047 0.000 0.908 126 L HN 0.231 nan 8.230 nan 0.000 0.437 127 V N 0.886 120.864 119.914 0.107 0.000 2.446 127 V HA -0.040 4.097 4.120 0.029 0.000 0.276 127 V C 1.221 177.454 176.094 0.233 0.000 1.030 127 V CA 0.802 63.206 62.300 0.173 0.000 1.033 127 V CB 0.947 32.868 31.823 0.163 0.000 0.993 127 V HN 0.411 nan 8.190 nan 0.000 0.477 128 S N 2.750 118.595 115.700 0.241 0.000 2.520 128 S HA 0.252 4.739 4.470 0.029 0.000 0.219 128 S C 0.278 174.928 174.600 0.082 0.000 1.028 128 S CA -0.226 58.051 58.200 0.128 0.000 0.921 128 S CB 0.206 63.457 63.200 0.085 0.000 0.844 128 S HN 0.769 nan 8.310 nan 0.000 0.495 129 H N 0.131 119.387 119.070 0.310 0.000 2.806 129 H HA 0.684 5.258 4.556 0.030 0.000 0.367 129 H C -1.322 174.053 175.328 0.078 0.000 1.136 129 H CA -0.664 55.524 56.048 0.233 0.000 1.178 129 H CB 1.580 31.360 29.762 0.029 0.000 1.718 129 H HN 0.104 nan 8.280 nan 0.000 0.540 130 L N 3.110 124.406 121.223 0.121 0.000 2.333 130 L HA 0.404 4.762 4.340 0.029 0.000 0.280 130 L C -1.074 175.881 176.870 0.142 0.000 1.004 130 L CA -0.915 53.898 54.840 -0.045 0.000 0.820 130 L CB 1.379 43.178 42.059 -0.433 0.000 1.247 130 L HN 0.259 nan 8.230 nan 0.000 0.416 131 L N 5.329 126.640 121.223 0.148 0.000 2.283 131 L HA 0.488 4.845 4.340 0.029 0.000 0.281 131 L C -0.260 176.747 176.870 0.228 0.000 1.033 131 L CA 0.145 55.117 54.840 0.219 0.000 0.848 131 L CB 0.969 43.168 42.059 0.233 0.000 1.226 131 L HN 0.427 nan 8.230 nan 0.000 0.429 132 I N 2.062 122.783 120.570 0.251 0.000 2.355 132 I HA 0.287 4.474 4.170 0.029 0.000 0.288 132 I C 0.169 176.411 176.117 0.208 0.000 0.999 132 I CA -0.312 61.091 61.300 0.171 0.000 1.163 132 I CB 1.588 39.632 38.000 0.073 0.000 1.316 132 I HN 0.427 nan 8.210 nan 0.000 0.454 133 T N 5.927 120.574 114.554 0.155 0.000 2.761 133 T HA 0.174 4.542 4.350 0.029 0.000 0.296 133 T C -0.008 174.687 174.700 -0.010 0.000 0.934 133 T CA -0.372 61.787 62.100 0.099 0.000 1.091 133 T CB 0.178 69.090 68.868 0.074 0.000 0.896 133 T HN 0.461 nan 8.240 nan 0.000 0.515 134 E N 3.564 123.766 120.200 0.004 0.000 2.081 134 E HA 0.313 4.680 4.350 0.029 0.000 0.281 134 E C -0.236 176.332 176.600 -0.054 0.000 0.986 134 E CA -0.317 56.077 56.400 -0.010 0.000 0.796 134 E CB 1.038 30.774 29.700 0.059 0.000 1.085 134 E HN 0.563 nan 8.360 nan 0.000 0.398 135 I N 2.547 123.034 120.570 -0.138 0.000 2.428 135 I HA 0.230 4.417 4.170 0.029 0.000 0.296 135 I C 0.322 176.421 176.117 -0.029 0.000 0.985 135 I CA -0.354 60.848 61.300 -0.164 0.000 1.260 135 I CB 1.130 38.791 38.000 -0.564 0.000 1.389 135 I HN 0.380 nan 8.210 nan 0.000 0.484 136 E N 3.912 124.153 120.200 0.069 0.000 2.288 136 E HA 0.472 4.839 4.350 0.029 0.000 0.268 136 E C -1.177 175.534 176.600 0.185 0.000 0.885 136 E CA -0.804 55.656 56.400 0.101 0.000 0.767 136 E CB 2.672 32.400 29.700 0.046 0.000 1.220 136 E HN 0.474 nan 8.360 nan 0.000 0.427 137 H N 2.261 121.346 119.070 0.026 0.000 2.961 137 H HA 0.222 4.795 4.556 0.028 0.000 0.371 137 H C -2.127 173.159 175.328 -0.069 0.000 1.190 137 H CA -2.021 53.978 56.048 -0.081 0.000 1.138 137 H CB 2.204 31.887 29.762 -0.132 0.000 1.816 137 H HN 0.343 nan 8.280 nan 0.000 0.551 138 P HA -0.058 nan 4.420 nan 0.000 0.220 138 P C 0.351 177.703 177.300 0.086 0.000 1.148 138 P CA 0.645 63.700 63.100 -0.075 0.000 0.803 138 P CB 0.647 32.235 31.700 -0.187 0.000 0.782 139 S N -0.004 115.900 115.700 0.340 0.000 2.216 139 S HA 0.337 4.824 4.470 0.029 0.000 0.156 139 S C -1.864 172.813 174.600 0.128 0.000 1.665 139 S CA -1.466 56.859 58.200 0.208 0.000 1.262 139 S CB 0.558 63.852 63.200 0.156 0.000 1.207 139 S HN -0.084 nan 8.310 nan 0.000 0.427 140 P HA -0.127 nan 4.420 nan 0.000 0.216 140 P C 0.489 177.783 177.300 -0.010 0.000 1.150 140 P CA 1.130 64.240 63.100 0.017 0.000 0.837 140 P CB -0.066 31.681 31.700 0.079 0.000 0.786 141 E N 0.903 121.111 120.200 0.014 0.000 2.261 141 E HA 0.142 4.509 4.350 0.029 0.000 0.308 141 E C 0.376 176.969 176.600 -0.011 0.000 1.400 141 E CA -0.263 56.144 56.400 0.011 0.000 1.542 141 E CB -0.868 28.844 29.700 0.021 0.000 1.369 141 E HN 0.332 nan 8.360 nan 0.000 0.493 142 S N -0.244 115.426 115.700 -0.050 0.000 2.290 142 S HA 0.173 4.660 4.470 0.029 0.000 0.266 142 S C 0.256 174.787 174.600 -0.115 0.000 0.995 142 S CA -0.436 57.722 58.200 -0.069 0.000 1.482 142 S CB -0.654 62.520 63.200 -0.044 0.000 1.176 142 S HN 0.164 nan 8.310 nan 0.000 0.599 143 I N 3.916 124.405 120.570 -0.135 0.000 2.304 143 I HA 0.408 4.595 4.170 0.029 0.000 0.291 143 I C -0.452 175.585 176.117 -0.133 0.000 1.018 143 I CA -0.381 60.846 61.300 -0.123 0.000 1.260 143 I CB 0.939 38.910 38.000 -0.047 0.000 1.390 143 I HN 0.074 nan 8.210 nan 0.000 0.475 144 E N 8.762 128.791 120.200 -0.285 0.000 2.324 144 E HA 0.359 4.726 4.350 0.029 0.000 0.271 144 E C -0.316 175.985 176.600 -0.499 0.000 1.028 144 E CA 0.070 56.191 56.400 -0.466 0.000 0.890 144 E CB 0.831 30.122 29.700 -0.682 0.000 1.004 144 E HN 0.572 nan 8.360 nan 0.000 0.431 145 M N 0.298 119.843 119.600 -0.091 0.000 2.465 145 M HA 0.404 4.901 4.480 0.029 0.000 0.284 145 M C -0.908 175.471 176.300 0.131 0.000 1.212 145 M CA -0.802 54.532 55.300 0.055 0.000 0.910 145 M CB 2.359 34.850 32.600 -0.182 0.000 1.725 145 M HN 0.115 nan 8.290 nan 0.000 0.477 146 D N -0.235 120.165 120.400 0.000 0.000 2.500 146 D HA 0.202 4.860 4.640 0.029 0.000 0.217 146 D C -0.580 175.630 176.300 -0.149 0.000 1.159 146 D CA 0.187 54.194 54.000 0.012 0.000 0.828 146 D CB 0.717 41.505 40.800 -0.020 0.000 1.039 146 D HN 0.632 nan 8.370 nan 0.000 0.512 147 T N 0.380 114.606 114.554 -0.548 0.000 2.879 147 T HA 0.589 4.956 4.350 0.029 0.000 0.290 147 T C -1.120 173.142 174.700 -0.731 0.000 0.993 147 T CA -0.449 61.406 62.100 -0.408 0.000 0.975 147 T CB 1.217 69.937 68.868 -0.248 0.000 0.981 147 T HN -0.085 nan 8.240 nan 0.000 0.439 148 F N 1.024 120.957 119.950 -0.029 0.000 2.613 148 F HA 0.581 5.126 4.527 0.030 0.000 0.314 148 F C -0.229 175.497 175.800 -0.123 0.000 1.075 148 F CA -1.392 56.568 58.000 -0.066 0.000 0.945 148 F CB 1.340 40.310 39.000 -0.049 0.000 1.310 148 F HN 0.249 nan 8.300 nan 0.000 0.467 149 L N 2.078 123.256 121.223 -0.075 0.000 2.397 149 L HA 0.375 4.732 4.340 0.029 0.000 0.271 149 L C -0.237 176.535 176.870 -0.163 0.000 1.148 149 L CA -0.520 54.100 54.840 -0.368 0.000 0.825 149 L CB 0.829 42.303 42.059 -0.975 0.000 1.117 149 L HN 0.639 nan 8.230 nan 0.000 0.456 150 K N 2.530 122.898 120.400 -0.054 0.000 2.606 150 K HA 0.453 4.790 4.320 0.029 0.000 0.196 150 K C -1.383 175.366 176.600 0.249 0.000 1.048 150 K CA -0.491 55.843 56.287 0.077 0.000 1.017 150 K CB 0.389 32.944 32.500 0.092 0.000 1.413 150 K HN 0.092 nan 8.250 nan 0.000 0.568 151 F N 2.620 122.526 119.950 -0.073 0.000 2.443 151 F HA 0.334 4.876 4.527 0.024 0.000 0.335 151 F C -1.800 173.960 175.800 -0.067 0.000 1.104 151 F CA -3.310 54.618 58.000 -0.120 0.000 1.013 151 F CB 1.273 40.097 39.000 -0.294 0.000 1.136 151 F HN 0.277 nan 8.300 nan 0.000 0.470 152 P HA 0.206 nan 4.420 nan 0.000 0.231 152 P C 0.688 178.129 177.300 0.235 0.000 1.811 152 P CA 0.112 63.313 63.100 0.169 0.000 1.051 152 P CB 0.027 31.827 31.700 0.167 0.000 1.951 153 L N 1.177 122.484 121.223 0.141 0.000 2.353 153 L HA -0.161 4.196 4.340 0.029 0.000 0.220 153 L C 2.226 179.265 176.870 0.283 0.000 1.133 153 L CA 0.991 55.917 54.840 0.143 0.000 0.798 153 L CB -0.638 41.357 42.059 -0.106 0.000 0.922 153 L HN 0.203 nan 8.230 nan 0.000 0.445 154 E N -0.893 119.433 120.200 0.209 0.000 2.338 154 E HA -0.125 4.242 4.350 0.029 0.000 0.197 154 E C 1.689 178.389 176.600 0.166 0.000 1.007 154 E CA 0.767 57.273 56.400 0.176 0.000 0.849 154 E CB -0.456 29.314 29.700 0.118 0.000 0.774 154 E HN 0.269 nan 8.360 nan 0.000 0.506 155 S N -0.314 115.499 115.700 0.188 0.000 2.556 155 S HA 0.151 4.638 4.470 0.029 0.000 0.216 155 S C -0.483 174.057 174.600 -0.099 0.000 0.970 155 S CA -0.342 57.875 58.200 0.028 0.000 0.912 155 S CB -0.040 63.136 63.200 -0.040 0.000 0.790 155 S HN 0.247 nan 8.310 nan 0.000 0.504 156 W N 0.686 122.058 121.300 0.119 0.000 2.799 156 W HA 0.512 5.184 4.660 0.020 0.000 0.349 156 W C -0.404 176.298 176.519 0.305 0.000 1.100 156 W CA -0.597 56.869 57.345 0.201 0.000 1.174 156 W CB 1.082 30.681 29.460 0.232 0.000 1.427 156 W HN -0.307 nan 8.180 nan 0.000 0.547 157 T N 2.008 116.850 114.554 0.480 0.000 2.812 157 T HA 0.250 4.617 4.350 0.029 0.000 0.282 157 T C -0.647 174.088 174.700 0.057 0.000 0.990 157 T CA -0.931 61.308 62.100 0.231 0.000 0.960 157 T CB 1.243 70.160 68.868 0.083 0.000 0.948 157 T HN 0.217 nan 8.240 nan 0.000 0.438 158 K N 3.438 123.588 120.400 -0.416 0.000 2.339 158 K HA 0.171 4.508 4.320 0.029 0.000 0.286 158 K C -0.026 176.325 176.600 -0.415 0.000 1.050 158 K CA -0.527 55.176 56.287 -0.973 0.000 0.956 158 K CB 0.495 32.122 32.500 -1.455 0.000 0.990 158 K HN 0.440 nan 8.250 nan 0.000 0.475 159 Q N 3.437 123.068 119.800 -0.283 0.000 2.256 159 Q HA 0.328 4.685 4.340 0.029 0.000 0.232 159 Q C -2.088 173.844 176.000 -0.113 0.000 0.965 159 Q CA -1.945 53.787 55.803 -0.119 0.000 0.908 159 Q CB 0.554 29.278 28.738 -0.023 0.000 1.209 159 Q HN 0.599 nan 8.270 nan 0.000 0.489 160 P HA 0.067 nan 4.420 nan 0.000 0.272 160 P C 0.376 177.672 177.300 -0.007 0.000 1.230 160 P CA -0.146 62.932 63.100 -0.036 0.000 0.788 160 P CB 0.766 32.458 31.700 -0.013 0.000 0.949 161 K N 1.037 121.438 120.400 0.001 0.000 2.152 161 K HA -0.161 4.176 4.320 0.029 0.000 0.206 161 K C 1.847 178.480 176.600 0.054 0.000 1.048 161 K CA 1.941 58.247 56.287 0.032 0.000 0.933 161 K CB -0.326 32.192 32.500 0.030 0.000 0.721 161 K HN 0.540 nan 8.250 nan 0.000 0.447 162 S N 0.631 116.357 115.700 0.044 0.000 2.383 162 S HA -0.148 4.339 4.470 0.029 0.000 0.229 162 S C 1.641 176.287 174.600 0.076 0.000 1.030 162 S CA 1.010 59.243 58.200 0.054 0.000 1.002 162 S CB -0.220 63.004 63.200 0.040 0.000 0.829 162 S HN 0.307 nan 8.310 nan 0.000 0.467 163 E N 1.070 121.316 120.200 0.077 0.000 2.107 163 E HA 0.027 4.395 4.350 0.029 0.000 0.191 163 E C 2.050 178.747 176.600 0.160 0.000 0.982 163 E CA 0.673 57.141 56.400 0.114 0.000 0.809 163 E CB -0.540 29.220 29.700 0.100 0.000 0.756 163 E HN 0.507 nan 8.360 nan 0.000 0.459 164 L N 1.547 122.852 121.223 0.136 0.000 2.017 164 L HA -0.233 4.125 4.340 0.029 0.000 0.208 164 L C 2.480 179.479 176.870 0.215 0.000 1.073 164 L CA 1.967 56.911 54.840 0.174 0.000 0.745 164 L CB -0.728 41.421 42.059 0.150 0.000 0.894 164 L HN 0.002 nan 8.230 nan 0.000 0.432 165 Q N -0.018 119.877 119.800 0.158 0.000 2.096 165 Q HA -0.254 4.103 4.340 0.029 0.000 0.204 165 Q C 2.218 178.299 176.000 0.136 0.000 0.982 165 Q CA 2.176 58.062 55.803 0.138 0.000 0.850 165 Q CB -0.163 28.634 28.738 0.099 0.000 0.901 165 Q HN 0.538 nan 8.270 nan 0.000 0.422 166 K N -0.980 119.501 120.400 0.135 0.000 2.097 166 K HA -0.143 4.194 4.320 0.029 0.000 0.206 166 K C 1.891 178.574 176.600 0.139 0.000 1.049 166 K CA 1.335 57.691 56.287 0.115 0.000 0.933 166 K CB -0.322 32.245 32.500 0.112 0.000 0.717 166 K HN 0.205 nan 8.250 nan 0.000 0.442 167 F N 1.095 121.076 119.950 0.052 0.000 2.146 167 F HA -0.186 4.361 4.527 0.032 0.000 0.298 167 F C 1.927 177.749 175.800 0.036 0.000 1.096 167 F CA 1.252 59.273 58.000 0.037 0.000 1.275 167 F CB -0.047 38.984 39.000 0.053 0.000 1.008 167 F HN -0.151 nan 8.300 nan 0.000 0.480 168 V N -1.664 118.411 119.914 0.269 0.000 3.129 168 V HA 0.347 4.485 4.120 0.029 0.000 0.259 168 V C 1.611 177.728 176.094 0.039 0.000 1.116 168 V CA 0.731 63.119 62.300 0.148 0.000 1.127 168 V CB -0.803 31.125 31.823 0.176 0.000 0.742 168 V HN 0.687 nan 8.190 nan 0.000 0.474 169 G N 0.834 109.656 108.800 0.036 0.000 2.557 169 G HA2 -0.410 3.567 3.960 0.029 0.000 0.292 169 G HA3 -0.410 3.567 3.960 0.029 0.000 0.292 169 G C 0.649 175.562 174.900 0.022 0.000 1.162 169 G CA 0.631 45.736 45.100 0.009 0.000 0.964 169 G HN 0.385 nan 8.290 nan 0.000 0.541 170 D N 1.654 122.058 120.400 0.007 0.000 2.144 170 D HA 0.014 4.671 4.640 0.029 0.000 0.199 170 D C 1.650 177.964 176.300 0.023 0.000 0.984 170 D CA 1.534 55.541 54.000 0.011 0.000 0.834 170 D CB -0.730 40.068 40.800 -0.003 0.000 0.955 170 D HN 0.536 nan 8.370 nan 0.000 0.465 171 T N 1.351 115.919 114.554 0.022 0.000 2.849 171 T HA 0.025 4.393 4.350 0.029 0.000 0.289 171 T C 0.499 175.244 174.700 0.075 0.000 1.010 171 T CA -0.234 61.888 62.100 0.037 0.000 1.161 171 T CB 1.176 70.055 68.868 0.017 0.000 0.989 171 T HN -0.223 nan 8.240 nan 0.000 0.523 172 V N 5.427 125.388 119.914 0.079 0.000 2.555 172 V HA 0.185 4.323 4.120 0.029 0.000 0.286 172 V C 0.458 176.634 176.094 0.137 0.000 1.044 172 V CA -0.122 62.233 62.300 0.092 0.000 1.026 172 V CB 0.389 32.258 31.823 0.077 0.000 0.981 172 V HN 0.672 nan 8.190 nan 0.000 0.480 173 L N 5.732 127.038 121.223 0.138 0.000 2.366 173 L HA 0.483 4.840 4.340 0.029 0.000 0.266 173 L C 0.253 177.206 176.870 0.138 0.000 1.010 173 L CA -0.230 54.727 54.840 0.194 0.000 0.879 173 L CB 1.150 43.327 42.059 0.196 0.000 1.228 173 L HN 0.634 nan 8.230 nan 0.000 0.439 174 E N 1.921 122.202 120.200 0.135 0.000 2.349 174 E HA 0.204 4.572 4.350 0.029 0.000 0.265 174 E C -0.943 175.626 176.600 -0.052 0.000 1.064 174 E CA -0.546 55.870 56.400 0.026 0.000 0.886 174 E CB 1.452 31.154 29.700 0.002 0.000 1.036 174 E HN 0.391 nan 8.360 nan 0.000 0.413 175 D N 1.799 122.148 120.400 -0.086 0.000 2.181 175 D HA 0.084 4.741 4.640 0.029 0.000 0.248 175 D C -0.569 175.619 176.300 -0.187 0.000 1.020 175 D CA -0.247 53.676 54.000 -0.128 0.000 0.891 175 D CB 1.019 41.774 40.800 -0.075 0.000 1.187 175 D HN 0.357 nan 8.370 nan 0.000 0.443 176 D N 1.030 121.293 120.400 -0.229 0.000 2.697 176 D HA -0.189 4.468 4.640 0.029 0.000 0.235 176 D C 0.087 176.204 176.300 -0.304 0.000 1.167 176 D CA 0.600 54.459 54.000 -0.234 0.000 0.656 176 D CB -1.100 39.615 40.800 -0.142 0.000 1.025 176 D HN 0.427 nan 8.370 nan 0.000 0.419 177 I N -0.131 120.129 120.570 -0.516 0.000 2.598 177 I HA -0.032 4.155 4.170 0.029 0.000 0.284 177 I C 0.937 176.720 176.117 -0.556 0.000 1.140 177 I CA 0.469 61.392 61.300 -0.630 0.000 1.420 177 I CB 0.441 37.811 38.000 -1.050 0.000 1.387 177 I HN -0.143 nan 8.210 nan 0.000 0.553 178 K N 6.370 126.612 120.400 -0.264 0.000 2.292 178 K HA 0.472 4.809 4.320 0.029 0.000 0.257 178 K C -1.080 175.526 176.600 0.010 0.000 0.940 178 K CA -0.447 55.783 56.287 -0.095 0.000 0.811 178 K CB 1.254 33.710 32.500 -0.073 0.000 1.120 178 K HN 0.510 nan 8.250 nan 0.000 0.428 179 E N 3.046 123.326 120.200 0.133 0.000 2.361 179 E HA 0.358 4.725 4.350 0.029 0.000 0.270 179 E C -0.292 176.442 176.600 0.223 0.000 0.911 179 E CA -0.238 56.278 56.400 0.193 0.000 0.818 179 E CB 1.271 31.142 29.700 0.286 0.000 1.332 179 E HN 0.902 nan 8.360 nan 0.000 0.402 180 G N 3.769 112.640 108.800 0.119 0.000 2.556 180 G HA2 -0.331 3.646 3.960 0.029 0.000 0.283 180 G HA3 -0.331 3.646 3.960 0.029 0.000 0.283 180 G C 0.363 175.243 174.900 -0.034 0.000 1.177 180 G CA 0.327 45.469 45.100 0.071 0.000 0.978 180 G HN 0.610 nan 8.290 nan 0.000 0.554 181 D N 0.547 120.836 120.400 -0.184 0.000 2.350 181 D HA 0.212 4.870 4.640 0.029 0.000 0.213 181 D C 0.646 176.696 176.300 -0.417 0.000 1.031 181 D CA 0.380 54.136 54.000 -0.408 0.000 0.861 181 D CB 0.066 40.453 40.800 -0.688 0.000 0.926 181 D HN 0.155 nan 8.370 nan 0.000 0.520 182 F N 1.082 121.032 119.950 0.000 0.000 2.384 182 F HA 0.250 4.793 4.527 0.027 0.000 0.338 182 F C 1.022 176.842 175.800 0.033 0.000 1.103 182 F CA -0.155 57.864 58.000 0.033 0.000 1.157 182 F CB 1.198 40.224 39.000 0.043 0.000 1.167 182 F HN -0.432 nan 8.300 nan 0.000 0.529 183 T N 3.451 118.123 114.554 0.196 0.000 2.824 183 T HA 0.563 4.930 4.350 0.029 0.000 0.282 183 T C -1.262 173.487 174.700 0.081 0.000 0.993 183 T CA -0.628 61.498 62.100 0.043 0.000 0.967 183 T CB 0.903 69.748 68.868 -0.038 0.000 0.960 183 T HN 0.460 nan 8.240 nan 0.000 0.441 184 Y N 0.679 120.882 120.300 -0.163 0.000 2.615 184 Y HA 0.822 5.388 4.550 0.027 0.000 0.341 184 Y C -1.071 174.616 175.900 -0.355 0.000 1.089 184 Y CA -1.461 56.483 58.100 -0.259 0.000 1.049 184 Y CB 1.394 39.663 38.460 -0.319 0.000 1.296 184 Y HN 0.535 nan 8.280 nan 0.000 0.470 185 N N -0.199 118.368 118.700 -0.221 0.000 2.277 185 N HA 0.417 5.174 4.740 0.029 0.000 0.286 185 N C -2.153 173.171 175.510 -0.310 0.000 1.140 185 N CA -0.819 52.017 53.050 -0.357 0.000 0.799 185 N CB 1.678 40.064 38.487 -0.169 0.000 1.596 185 N HN 0.509 nan 8.380 nan 0.000 0.473 186 Y N 0.345 120.601 120.300 -0.074 0.000 2.299 186 Y HA 0.504 5.071 4.550 0.029 0.000 0.326 186 Y C 0.962 176.871 175.900 0.013 0.000 1.164 186 Y CA -0.598 57.447 58.100 -0.092 0.000 1.234 186 Y CB 1.100 39.395 38.460 -0.276 0.000 1.219 186 Y HN 0.439 nan 8.280 nan 0.000 0.497 187 T N 0.827 115.528 114.554 0.245 0.000 2.896 187 T HA 0.702 5.070 4.350 0.029 0.000 0.297 187 T C -1.621 173.215 174.700 0.226 0.000 1.108 187 T CA -0.897 61.306 62.100 0.172 0.000 1.004 187 T CB 1.808 70.777 68.868 0.169 0.000 1.159 187 T HN 0.484 nan 8.240 nan 0.000 0.499 188 L N 1.082 122.362 121.223 0.094 0.000 2.362 188 L HA 0.917 5.274 4.340 0.029 0.000 0.271 188 L C -2.138 174.787 176.870 0.091 0.000 1.002 188 L CA -0.513 54.411 54.840 0.141 0.000 0.818 188 L CB 1.616 43.705 42.059 0.051 0.000 1.298 188 L HN 0.875 nan 8.230 nan 0.000 0.420 189 W N 2.531 123.882 121.300 0.084 0.000 2.936 189 W HA 0.782 5.449 4.660 0.012 0.000 0.338 189 W C -0.473 176.221 176.519 0.292 0.000 1.121 189 W CA -0.316 57.132 57.345 0.172 0.000 1.209 189 W CB 2.247 31.785 29.460 0.130 0.000 1.420 189 W HN 0.721 nan 8.180 nan 0.000 0.516 190 T N -1.408 113.458 114.554 0.521 0.000 2.887 190 T HA 0.671 5.038 4.350 0.029 0.000 0.292 190 T C -0.398 174.358 174.700 0.093 0.000 1.087 190 T CA -1.307 60.960 62.100 0.277 0.000 1.009 190 T CB 1.626 70.497 68.868 0.006 0.000 1.203 190 T HN 0.367 nan 8.240 nan 0.000 0.518 191 R N 1.293 121.542 120.500 -0.419 0.000 2.490 191 R HA 0.329 4.686 4.340 0.029 0.000 0.280 191 R C 0.856 176.951 176.300 -0.342 0.000 1.077 191 R CA -0.755 54.877 56.100 -0.780 0.000 1.065 191 R CB 0.763 30.553 30.300 -0.850 0.000 1.003 191 R HN 0.711 nan 8.270 nan 0.000 0.470 192 K N 0.000 120.224 120.400 -0.294 0.000 2.780 192 K HA 0.000 4.337 4.320 0.029 0.000 0.191 192 K CA 0.000 56.199 56.287 -0.146 0.000 0.838 192 K CB 0.000 32.455 32.500 -0.075 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543