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 1yt2_1_A DATA FIRST_RESID 73 DATA SEQUENCE SEKFAFQAEV NRMMKLIINS LYKNKEIFLR ELISNASDAL DKIRLISLTD DATA SEQUENCE ENALAGNEEL TVKIKCDKEK NLLHVTDTGV GMTREELVKN LGTIAKSGTS DATA SEQUENCE EFLNKMTEAQ EDGQSTSELI GQFGVGFYSA FLVADKVIVT SKHNNDTQHI DATA SEQUENCE WESDSNEFSV IADPRGNTLG RGTTITLVLK EEASDYLELD TIKNLVKKYS DATA SEQUENCE QFINFPIYVW SSKTXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXEKTVWD WELMN 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 73 S HA 0.000 nan 4.470 nan 0.000 0.327 73 S C 0.000 174.581 174.600 -0.031 0.000 1.055 73 S CA 0.000 58.200 58.200 0.000 0.000 1.107 73 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 74 E N 2.502 122.687 120.200 -0.025 0.000 2.278 74 E HA 0.627 4.979 4.350 0.004 0.000 0.272 74 E C -0.484 175.967 176.600 -0.248 0.000 0.890 74 E CA -0.611 55.686 56.400 -0.172 0.000 0.770 74 E CB 1.396 30.980 29.700 -0.193 0.000 1.212 74 E HN 0.733 nan 8.360 nan 0.000 0.415 75 K N 2.576 122.749 120.400 -0.378 0.000 2.087 75 K HA 0.680 5.002 4.320 0.004 0.000 0.255 75 K C -1.164 175.043 176.600 -0.655 0.000 0.988 75 K CA -0.013 56.063 56.287 -0.351 0.000 0.915 75 K CB 0.575 32.929 32.500 -0.243 0.000 1.043 75 K HN 0.350 nan 8.250 nan 0.000 0.457 76 F N -1.208 118.326 119.950 -0.693 0.000 2.715 76 F HA 0.714 5.243 4.527 0.003 0.000 0.318 76 F C 0.185 175.565 175.800 -0.699 0.000 1.141 76 F CA -1.027 56.522 58.000 -0.753 0.000 0.950 76 F CB 2.074 40.353 39.000 -1.202 0.000 1.374 76 F HN 0.659 nan 8.300 nan 0.000 0.477 77 A N 0.347 123.064 122.820 -0.171 0.000 2.374 77 A HA 0.800 5.122 4.320 0.004 0.000 0.317 77 A C -1.390 176.279 177.584 0.141 0.000 1.094 77 A CA -0.575 51.449 52.037 -0.020 0.000 0.765 77 A CB 0.546 19.575 19.000 0.049 0.000 1.268 77 A HN 0.501 nan 8.150 nan 0.000 0.438 78 F N 0.879 121.015 119.950 0.310 0.000 2.450 78 F HA 0.231 4.759 4.527 0.003 0.000 0.339 78 F C 1.370 177.291 175.800 0.202 0.000 1.146 78 F CA 0.732 58.938 58.000 0.343 0.000 1.267 78 F CB 0.711 39.865 39.000 0.257 0.000 1.178 78 F HN 0.714 nan 8.300 nan 0.000 0.585 79 Q N 1.256 121.279 119.800 0.372 0.000 2.474 79 Q HA 0.163 4.505 4.340 0.004 0.000 0.256 79 Q C 1.024 177.132 176.000 0.179 0.000 1.048 79 Q CA 0.189 56.125 55.803 0.220 0.000 0.922 79 Q CB 1.089 29.933 28.738 0.176 0.000 1.288 79 Q HN 0.882 nan 8.270 nan 0.000 0.484 80 A N 2.785 125.674 122.820 0.115 0.000 1.851 80 A HA -0.260 4.062 4.320 0.004 0.000 0.216 80 A C 1.680 179.293 177.584 0.049 0.000 1.195 80 A CA 2.060 54.142 52.037 0.076 0.000 0.622 80 A CB -0.722 18.309 19.000 0.052 0.000 0.831 80 A HN 0.927 nan 8.150 nan 0.000 0.444 81 E N -0.408 119.818 120.200 0.045 0.000 2.147 81 E HA -0.145 4.207 4.350 0.004 0.000 0.199 81 E C 1.789 178.384 176.600 -0.009 0.000 1.005 81 E CA 1.302 57.715 56.400 0.022 0.000 0.810 81 E CB -0.469 29.251 29.700 0.032 0.000 0.736 81 E HN 0.336 nan 8.360 nan 0.000 0.460 82 V N 1.440 121.359 119.914 0.008 0.000 2.809 82 V HA -0.172 3.950 4.120 0.004 0.000 0.256 82 V C 1.611 177.586 176.094 -0.200 0.000 1.080 82 V CA 1.261 63.505 62.300 -0.093 0.000 1.102 82 V CB -0.356 31.507 31.823 0.067 0.000 0.705 82 V HN 0.318 nan 8.190 nan 0.000 0.475 83 N N 0.197 118.843 118.700 -0.091 0.000 2.250 83 N HA -0.039 4.703 4.740 0.004 0.000 0.181 83 N C 1.985 177.420 175.510 -0.126 0.000 1.017 83 N CA 0.901 53.869 53.050 -0.137 0.000 0.866 83 N CB -0.113 38.349 38.487 -0.042 0.000 0.985 83 N HN 0.493 nan 8.380 nan 0.000 0.429 84 R N 0.837 121.291 120.500 -0.076 0.000 2.061 84 R HA -0.019 4.323 4.340 0.004 0.000 0.230 84 R C 2.268 178.532 176.300 -0.059 0.000 1.140 84 R CA 1.056 57.124 56.100 -0.054 0.000 0.940 84 R CB -0.534 29.750 30.300 -0.026 0.000 0.839 84 R HN 0.219 nan 8.270 nan 0.000 0.429 85 M N 0.545 120.105 119.600 -0.067 0.000 2.267 85 M HA -0.164 4.318 4.480 0.004 0.000 0.263 85 M C 2.132 178.369 176.300 -0.106 0.000 1.063 85 M CA 1.551 56.830 55.300 -0.035 0.000 1.090 85 M CB 0.024 32.600 32.600 -0.040 0.000 1.392 85 M HN 0.156 nan 8.290 nan 0.000 0.422 86 M N 0.014 119.469 119.600 -0.242 0.000 2.117 86 M HA -0.229 4.253 4.480 0.004 0.000 0.262 86 M C 1.977 178.237 176.300 -0.066 0.000 1.065 86 M CA 1.889 57.057 55.300 -0.219 0.000 1.114 86 M CB -0.297 32.110 32.600 -0.322 0.000 1.361 86 M HN 0.260 nan 8.290 nan 0.000 0.408 87 K N 0.327 120.682 120.400 -0.074 0.000 2.025 87 K HA -0.086 4.236 4.320 0.004 0.000 0.207 87 K C 1.883 178.487 176.600 0.007 0.000 1.049 87 K CA 1.130 57.395 56.287 -0.037 0.000 0.933 87 K CB -0.324 32.144 32.500 -0.054 0.000 0.714 87 K HN 0.269 nan 8.250 nan 0.000 0.438 88 L N 1.016 122.251 121.223 0.020 0.000 1.978 88 L HA -0.276 4.066 4.340 0.004 0.000 0.218 88 L C 2.477 179.404 176.870 0.094 0.000 1.075 88 L CA 1.540 56.410 54.840 0.051 0.000 0.767 88 L CB -0.644 41.457 42.059 0.069 0.000 0.890 88 L HN 0.203 nan 8.230 nan 0.000 0.434 89 I N -0.207 120.444 120.570 0.134 0.000 2.151 89 I HA -0.347 3.825 4.170 0.004 0.000 0.243 89 I C 2.445 178.645 176.117 0.139 0.000 1.080 89 I CA 1.602 63.000 61.300 0.164 0.000 1.339 89 I CB -0.247 37.857 38.000 0.174 0.000 1.039 89 I HN 0.229 nan 8.210 nan 0.000 0.409 90 I N 0.543 121.184 120.570 0.118 0.000 2.493 90 I HA -0.281 3.891 4.170 0.004 0.000 0.254 90 I C 2.389 178.603 176.117 0.162 0.000 1.160 90 I CA 1.091 62.475 61.300 0.139 0.000 1.445 90 I CB -0.560 37.505 38.000 0.108 0.000 1.086 90 I HN 0.436 nan 8.210 nan 0.000 0.433 91 N N 0.379 119.142 118.700 0.104 0.000 2.173 91 N HA -0.178 4.564 4.740 0.004 0.000 0.184 91 N C 2.032 177.619 175.510 0.129 0.000 1.025 91 N CA 1.523 54.624 53.050 0.085 0.000 0.852 91 N CB 0.070 38.572 38.487 0.024 0.000 0.998 91 N HN 0.183 nan 8.380 nan 0.000 0.427 92 S N 0.822 116.591 115.700 0.116 0.000 2.365 92 S HA -0.069 4.403 4.470 0.004 0.000 0.225 92 S C 1.757 176.436 174.600 0.133 0.000 1.039 92 S CA 0.992 59.261 58.200 0.115 0.000 1.033 92 S CB -0.314 62.960 63.200 0.122 0.000 0.887 92 S HN 0.404 nan 8.310 nan 0.000 0.447 93 L N 0.436 121.748 121.223 0.147 0.000 2.685 93 L HA 0.257 4.600 4.340 0.004 0.000 0.233 93 L C 1.453 178.407 176.870 0.141 0.000 1.173 93 L CA -0.092 54.826 54.840 0.131 0.000 0.961 93 L CB -0.465 41.662 42.059 0.113 0.000 1.217 93 L HN 0.307 nan 8.230 nan 0.000 0.478 94 Y N 1.668 122.004 120.300 0.060 0.000 2.365 94 Y HA -0.236 4.316 4.550 0.003 0.000 0.287 94 Y C 1.863 177.801 175.900 0.063 0.000 1.162 94 Y CA 1.509 59.643 58.100 0.056 0.000 1.260 94 Y CB 0.028 38.513 38.460 0.042 0.000 0.976 94 Y HN 0.138 nan 8.280 nan 0.000 0.548 95 K N -0.690 119.705 120.400 -0.009 0.000 2.387 95 K HA 0.178 4.500 4.320 0.004 0.000 0.203 95 K C -0.126 176.471 176.600 -0.006 0.000 1.030 95 K CA 0.060 56.316 56.287 -0.052 0.000 1.099 95 K CB 0.405 32.924 32.500 0.033 0.000 0.863 95 K HN 0.163 nan 8.250 nan 0.000 0.529 96 N N 1.177 119.892 118.700 0.025 0.000 2.642 96 N HA 0.110 4.852 4.740 0.004 0.000 0.308 96 N C -0.013 175.556 175.510 0.099 0.000 1.914 96 N CA -0.018 53.074 53.050 0.071 0.000 0.893 96 N CB 0.999 39.535 38.487 0.080 0.000 1.322 96 N HN 0.017 nan 8.380 nan 0.000 0.490 97 K N 1.122 121.577 120.400 0.092 0.000 2.089 97 K HA -0.222 4.100 4.320 0.004 0.000 0.210 97 K C 1.778 178.559 176.600 0.302 0.000 1.048 97 K CA 1.450 57.828 56.287 0.152 0.000 0.926 97 K CB 0.094 32.670 32.500 0.125 0.000 0.714 97 K HN 0.381 nan 8.250 nan 0.000 0.448 98 E N 1.514 121.917 120.200 0.338 0.000 2.284 98 E HA -0.244 4.108 4.350 0.004 0.000 0.200 98 E C 1.670 178.304 176.600 0.056 0.000 1.008 98 E CA 1.353 57.956 56.400 0.339 0.000 0.829 98 E CB -0.656 29.260 29.700 0.360 0.000 0.744 98 E HN 0.480 nan 8.360 nan 0.000 0.491 99 I N 1.395 121.985 120.570 0.034 0.000 2.700 99 I HA -0.213 3.959 4.170 0.004 0.000 0.261 99 I C 2.313 178.282 176.117 -0.247 0.000 1.219 99 I CA 1.065 62.258 61.300 -0.178 0.000 1.463 99 I CB -0.615 37.344 38.000 -0.067 0.000 1.092 99 I HN 0.078 nan 8.210 nan 0.000 0.452 100 F N 0.441 120.300 119.950 -0.153 0.000 2.269 100 F HA -0.184 4.345 4.527 0.003 0.000 0.301 100 F C 1.971 177.659 175.800 -0.187 0.000 1.082 100 F CA 1.047 58.938 58.000 -0.182 0.000 1.360 100 F CB -0.622 38.250 39.000 -0.214 0.000 1.041 100 F HN -0.024 nan 8.300 nan 0.000 0.512 101 L N 0.904 121.340 121.223 -1.311 0.000 2.209 101 L HA 0.120 4.462 4.340 0.004 0.000 0.207 101 L C 2.673 179.236 176.870 -0.511 0.000 1.094 101 L CA 1.216 55.493 54.840 -0.938 0.000 0.790 101 L CB -0.960 40.597 42.059 -0.837 0.000 0.932 101 L HN 0.238 nan 8.230 nan 0.000 0.447 102 R N -0.489 119.563 120.500 -0.746 0.000 2.080 102 R HA -0.171 4.171 4.340 0.004 0.000 0.236 102 R C 2.032 178.107 176.300 -0.375 0.000 1.137 102 R CA 1.688 57.288 56.100 -0.834 0.000 0.943 102 R CB -0.103 29.436 30.300 -1.269 0.000 0.846 102 R HN 0.312 nan 8.270 nan 0.000 0.431 103 E N 0.949 120.966 120.200 -0.305 0.000 2.058 103 E HA -0.206 4.146 4.350 0.004 0.000 0.194 103 E C 2.131 178.661 176.600 -0.116 0.000 0.997 103 E CA 1.155 57.456 56.400 -0.165 0.000 0.801 103 E CB -0.420 29.210 29.700 -0.118 0.000 0.746 103 E HN 0.427 nan 8.360 nan 0.000 0.450 104 L N 0.434 121.588 121.223 -0.116 0.000 2.189 104 L HA -0.181 4.161 4.340 0.004 0.000 0.214 104 L C 2.487 179.325 176.870 -0.053 0.000 1.097 104 L CA 0.872 55.680 54.840 -0.054 0.000 0.764 104 L CB -0.394 41.649 42.059 -0.026 0.000 0.900 104 L HN 0.129 nan 8.230 nan 0.000 0.436 105 I N -1.254 119.271 120.570 -0.074 0.000 2.277 105 I HA -0.213 3.959 4.170 0.004 0.000 0.243 105 I C 2.610 178.710 176.117 -0.029 0.000 1.094 105 I CA 0.758 62.037 61.300 -0.035 0.000 1.393 105 I CB -0.106 37.886 38.000 -0.014 0.000 1.078 105 I HN 0.144 nan 8.210 nan 0.000 0.417 106 S N 1.211 116.882 115.700 -0.049 0.000 2.359 106 S HA -0.214 4.258 4.470 0.004 0.000 0.222 106 S C 1.741 176.319 174.600 -0.036 0.000 1.038 106 S CA 1.731 59.910 58.200 -0.036 0.000 1.051 106 S CB -0.539 62.628 63.200 -0.055 0.000 0.944 106 S HN 0.422 nan 8.310 nan 0.000 0.433 107 N N 2.049 120.717 118.700 -0.054 0.000 2.049 107 N HA -0.189 4.553 4.740 0.004 0.000 0.198 107 N C 1.825 177.294 175.510 -0.068 0.000 1.030 107 N CA 1.617 54.626 53.050 -0.069 0.000 0.870 107 N CB -0.932 37.505 38.487 -0.083 0.000 1.045 107 N HN 0.453 nan 8.380 nan 0.000 0.434 108 A N 0.413 123.197 122.820 -0.059 0.000 1.892 108 A HA -0.204 4.118 4.320 0.004 0.000 0.218 108 A C 2.501 180.045 177.584 -0.067 0.000 1.188 108 A CA 2.304 54.298 52.037 -0.072 0.000 0.631 108 A CB -1.198 17.771 19.000 -0.052 0.000 0.822 108 A HN 0.360 nan 8.150 nan 0.000 0.447 109 S N -0.139 115.560 115.700 -0.002 0.000 2.377 109 S HA -0.274 4.198 4.470 0.004 0.000 0.224 109 S C 1.750 176.392 174.600 0.069 0.000 1.042 109 S CA 2.046 60.301 58.200 0.092 0.000 1.086 109 S CB -0.710 62.547 63.200 0.095 0.000 0.995 109 S HN 0.596 nan 8.310 nan 0.000 0.428 110 D N 1.408 121.821 120.400 0.020 0.000 2.170 110 D HA -0.140 4.502 4.640 0.004 0.000 0.193 110 D C 2.153 178.436 176.300 -0.028 0.000 1.004 110 D CA 1.534 55.535 54.000 0.002 0.000 0.860 110 D CB -0.827 39.955 40.800 -0.030 0.000 0.931 110 D HN 0.517 nan 8.370 nan 0.000 0.448 111 A N 0.278 123.054 122.820 -0.074 0.000 1.933 111 A HA -0.106 4.216 4.320 0.004 0.000 0.218 111 A C 2.392 179.881 177.584 -0.158 0.000 1.175 111 A CA 0.927 52.896 52.037 -0.114 0.000 0.628 111 A CB -0.679 18.241 19.000 -0.135 0.000 0.814 111 A HN 0.237 nan 8.150 nan 0.000 0.444 112 L N -0.733 120.347 121.223 -0.238 0.000 2.156 112 L HA -0.122 4.220 4.340 0.004 0.000 0.208 112 L C 1.975 178.739 176.870 -0.176 0.000 1.095 112 L CA 1.011 55.562 54.840 -0.480 0.000 0.770 112 L CB -0.492 40.776 42.059 -1.319 0.000 0.914 112 L HN 0.314 nan 8.230 nan 0.000 0.439 113 D N 0.693 121.149 120.400 0.092 0.000 2.097 113 D HA -0.181 4.461 4.640 0.004 0.000 0.197 113 D C 2.422 178.757 176.300 0.059 0.000 0.984 113 D CA 1.814 55.927 54.000 0.188 0.000 0.826 113 D CB 0.038 40.923 40.800 0.143 0.000 0.973 113 D HN 0.263 nan 8.370 nan 0.000 0.460 114 K N 1.114 121.514 120.400 0.000 0.000 2.034 114 K HA -0.211 4.111 4.320 0.004 0.000 0.214 114 K C 2.098 178.674 176.600 -0.039 0.000 1.051 114 K CA 1.683 57.955 56.287 -0.025 0.000 0.931 114 K CB -1.210 31.260 32.500 -0.048 0.000 0.715 114 K HN 0.161 nan 8.250 nan 0.000 0.446 115 I N 0.448 120.975 120.570 -0.072 0.000 2.286 115 I HA -0.078 4.094 4.170 0.004 0.000 0.245 115 I C 2.622 178.715 176.117 -0.040 0.000 1.104 115 I CA 1.381 62.629 61.300 -0.086 0.000 1.397 115 I CB -0.171 37.748 38.000 -0.136 0.000 1.072 115 I HN 0.452 nan 8.210 nan 0.000 0.417 116 R N 0.438 120.940 120.500 0.003 0.000 2.094 116 R HA -0.194 4.148 4.340 0.004 0.000 0.239 116 R C 2.299 178.618 176.300 0.031 0.000 1.137 116 R CA 2.128 58.260 56.100 0.054 0.000 0.943 116 R CB -0.616 29.784 30.300 0.167 0.000 0.850 116 R HN 0.393 nan 8.270 nan 0.000 0.433 117 L N 0.642 121.882 121.223 0.028 0.000 2.013 117 L HA -0.230 4.112 4.340 0.004 0.000 0.212 117 L C 2.576 179.446 176.870 0.001 0.000 1.073 117 L CA 1.484 56.332 54.840 0.014 0.000 0.753 117 L CB -0.423 41.642 42.059 0.011 0.000 0.890 117 L HN 0.321 nan 8.230 nan 0.000 0.432 118 I N -0.260 120.304 120.570 -0.011 0.000 2.361 118 I HA -0.276 3.896 4.170 0.004 0.000 0.251 118 I C 2.696 178.802 176.117 -0.018 0.000 1.133 118 I CA 1.472 62.760 61.300 -0.019 0.000 1.413 118 I CB -0.378 37.599 38.000 -0.039 0.000 1.073 118 I HN 0.366 nan 8.210 nan 0.000 0.424 119 S N 0.990 116.681 115.700 -0.015 0.000 2.507 119 S HA -0.065 4.407 4.470 0.004 0.000 0.235 119 S C 1.879 176.476 174.600 -0.005 0.000 0.988 119 S CA 0.657 58.850 58.200 -0.012 0.000 0.944 119 S CB -0.514 62.682 63.200 -0.006 0.000 0.762 119 S HN 0.451 nan 8.310 nan 0.000 0.526 120 L N 1.517 122.739 121.223 -0.002 0.000 2.109 120 L HA -0.015 4.328 4.340 0.004 0.000 0.207 120 L C 2.975 179.844 176.870 -0.002 0.000 1.086 120 L CA 1.624 56.464 54.840 -0.001 0.000 0.760 120 L CB -0.810 41.250 42.059 0.001 0.000 0.910 120 L HN 0.625 nan 8.230 nan 0.000 0.437 121 T N -5.083 109.469 114.554 -0.004 0.000 3.060 121 T HA 0.042 4.395 4.350 0.004 0.000 0.249 121 T C 0.156 174.854 174.700 -0.005 0.000 1.079 121 T CA -0.236 61.862 62.100 -0.004 0.000 1.013 121 T CB 0.129 68.996 68.868 -0.003 0.000 0.975 121 T HN 0.070 nan 8.240 nan 0.000 0.518 122 D N -0.189 120.206 120.400 -0.008 0.000 2.896 122 D HA 0.521 5.163 4.640 0.004 0.000 0.241 122 D C 0.829 177.123 176.300 -0.010 0.000 1.188 122 D CA -0.021 53.973 54.000 -0.009 0.000 0.879 122 D CB 1.836 42.628 40.800 -0.012 0.000 1.553 122 D HN 0.057 nan 8.370 nan 0.000 0.515 123 E N 2.632 122.827 120.200 -0.008 0.000 2.285 123 E HA -0.091 4.262 4.350 0.004 0.000 0.194 123 E C 0.839 177.432 176.600 -0.011 0.000 0.997 123 E CA 0.903 57.298 56.400 -0.008 0.000 0.845 123 E CB -0.428 29.268 29.700 -0.006 0.000 0.782 123 E HN 0.494 nan 8.360 nan 0.000 0.491 124 N N -0.514 118.178 118.700 -0.013 0.000 2.230 124 N HA 0.281 5.023 4.740 0.004 0.000 0.202 124 N C 1.755 177.250 175.510 -0.026 0.000 1.119 124 N CA 0.710 53.750 53.050 -0.016 0.000 0.851 124 N CB 0.832 39.312 38.487 -0.012 0.000 0.990 124 N HN 0.410 nan 8.380 nan 0.000 0.497 125 A N 1.030 123.831 122.820 -0.031 0.000 1.917 125 A HA -0.101 4.221 4.320 0.004 0.000 0.219 125 A C 1.844 179.392 177.584 -0.059 0.000 1.182 125 A CA 1.142 53.150 52.037 -0.049 0.000 0.633 125 A CB -0.491 18.481 19.000 -0.047 0.000 0.819 125 A HN 0.276 nan 8.150 nan 0.000 0.448 126 L N -1.095 120.100 121.223 -0.046 0.000 2.628 126 L HA 0.177 4.519 4.340 0.004 0.000 0.229 126 L C 2.522 179.367 176.870 -0.041 0.000 1.137 126 L CA 0.303 55.114 54.840 -0.049 0.000 0.909 126 L CB -0.334 41.702 42.059 -0.038 0.000 1.137 126 L HN 0.390 nan 8.230 nan 0.000 0.470 127 A N 1.047 123.846 122.820 -0.034 0.000 1.986 127 A HA -0.166 4.156 4.320 0.004 0.000 0.220 127 A C 2.362 179.929 177.584 -0.029 0.000 1.171 127 A CA 1.962 53.983 52.037 -0.026 0.000 0.640 127 A CB -0.863 18.125 19.000 -0.020 0.000 0.811 127 A HN 0.449 nan 8.150 nan 0.000 0.451 128 G N -1.548 107.230 108.800 -0.037 0.000 2.422 128 G HA2 -0.032 3.930 3.960 0.004 0.000 0.218 128 G HA3 -0.032 3.930 3.960 0.004 0.000 0.218 128 G C 0.613 175.488 174.900 -0.042 0.000 1.140 128 G CA 0.914 45.992 45.100 -0.037 0.000 0.775 128 G HN 0.539 nan 8.290 nan 0.000 0.545 129 N N -0.911 117.759 118.700 -0.051 0.000 2.812 129 N HA 0.219 4.961 4.740 0.004 0.000 0.262 129 N C 0.467 175.943 175.510 -0.056 0.000 1.241 129 N CA 0.534 53.551 53.050 -0.055 0.000 0.854 129 N CB 0.709 39.155 38.487 -0.068 0.000 1.506 129 N HN 0.125 nan 8.380 nan 0.000 0.576 130 E N 0.825 120.999 120.200 -0.043 0.000 2.533 130 E HA 0.033 4.385 4.350 0.004 0.000 0.203 130 E C 0.598 177.177 176.600 -0.036 0.000 1.101 130 E CA 1.483 57.862 56.400 -0.035 0.000 0.894 130 E CB -0.562 29.124 29.700 -0.023 0.000 0.843 130 E HN 0.841 nan 8.360 nan 0.000 0.552 131 E N -0.636 119.532 120.200 -0.053 0.000 2.227 131 E HA 0.748 5.100 4.350 0.004 0.000 0.268 131 E C -0.172 176.382 176.600 -0.078 0.000 0.990 131 E CA -0.513 55.856 56.400 -0.053 0.000 0.856 131 E CB 1.079 30.737 29.700 -0.071 0.000 1.159 131 E HN 0.422 nan 8.360 nan 0.000 0.401 132 L N 2.528 123.716 121.223 -0.058 0.000 2.488 132 L HA 0.447 4.789 4.340 0.004 0.000 0.250 132 L C -0.197 176.609 176.870 -0.105 0.000 1.280 132 L CA -0.549 54.200 54.840 -0.151 0.000 0.929 132 L CB 1.005 43.017 42.059 -0.078 0.000 1.200 132 L HN 0.829 nan 8.230 nan 0.000 0.495 133 T N -1.975 112.506 114.554 -0.121 0.000 2.887 133 T HA 0.742 5.094 4.350 0.004 0.000 0.292 133 T C -0.635 174.015 174.700 -0.084 0.000 1.087 133 T CA -0.832 61.251 62.100 -0.028 0.000 1.009 133 T CB 2.784 71.694 68.868 0.070 0.000 1.203 133 T HN -0.093 nan 8.240 nan 0.000 0.518 134 V N 1.448 121.343 119.914 -0.031 0.000 2.483 134 V HA 0.552 4.674 4.120 0.004 0.000 0.297 134 V C -0.711 175.393 176.094 0.017 0.000 1.027 134 V CA -0.762 61.520 62.300 -0.030 0.000 0.855 134 V CB 1.648 33.463 31.823 -0.014 0.000 0.995 134 V HN 0.877 nan 8.190 nan 0.000 0.424 135 K N 5.523 125.927 120.400 0.006 0.000 2.559 135 K HA 0.566 4.888 4.320 0.004 0.000 0.249 135 K C -1.059 175.706 176.600 0.275 0.000 0.958 135 K CA -0.601 55.723 56.287 0.061 0.000 0.901 135 K CB 1.943 34.172 32.500 -0.451 0.000 1.124 135 K HN 0.407 nan 8.250 nan 0.000 0.437 136 I N 2.363 123.156 120.570 0.373 0.000 2.823 136 I HA 0.236 4.409 4.170 0.004 0.000 0.290 136 I C -0.065 176.348 176.117 0.493 0.000 1.091 136 I CA 0.105 61.621 61.300 0.361 0.000 1.365 136 I CB 0.594 38.760 38.000 0.277 0.000 1.427 136 I HN 0.452 nan 8.210 nan 0.000 0.583 137 K N 3.503 124.138 120.400 0.391 0.000 2.579 137 K HA 0.454 4.776 4.320 0.004 0.000 0.257 137 K C -1.971 174.819 176.600 0.317 0.000 0.950 137 K CA -0.445 56.063 56.287 0.368 0.000 0.862 137 K CB 1.015 33.693 32.500 0.296 0.000 1.317 137 K HN 0.684 nan 8.250 nan 0.000 0.436 138 C N 2.093 121.570 119.300 0.295 0.000 2.365 138 C HA 0.482 4.944 4.460 0.004 0.000 0.351 138 C C -0.271 174.850 174.990 0.218 0.000 1.240 138 C CA -0.498 58.661 59.018 0.235 0.000 2.062 138 C CB 0.751 28.628 27.740 0.228 0.000 2.387 138 C HN 0.756 nan 8.230 nan 0.000 0.537 139 D N 1.056 121.553 120.400 0.162 0.000 2.513 139 D HA 0.155 4.797 4.640 0.004 0.000 0.295 139 D C 0.925 177.284 176.300 0.098 0.000 1.202 139 D CA -0.219 53.858 54.000 0.128 0.000 0.849 139 D CB 0.340 41.226 40.800 0.145 0.000 1.116 139 D HN 0.517 nan 8.370 nan 0.000 0.502 140 K N 0.366 120.830 120.400 0.107 0.000 2.089 140 K HA -0.205 4.117 4.320 0.004 0.000 0.210 140 K C 1.477 178.118 176.600 0.068 0.000 1.048 140 K CA 1.315 57.656 56.287 0.091 0.000 0.926 140 K CB 0.353 32.914 32.500 0.101 0.000 0.714 140 K HN 0.426 nan 8.250 nan 0.000 0.448 141 E N 0.782 121.018 120.200 0.060 0.000 2.058 141 E HA -0.181 4.171 4.350 0.004 0.000 0.194 141 E C 1.504 178.129 176.600 0.042 0.000 0.997 141 E CA 1.247 57.674 56.400 0.045 0.000 0.801 141 E CB 0.014 29.733 29.700 0.032 0.000 0.746 141 E HN 0.284 nan 8.360 nan 0.000 0.450 142 K N 0.487 120.915 120.400 0.047 0.000 2.417 142 K HA 0.042 4.364 4.320 0.004 0.000 0.196 142 K C 0.117 176.743 176.600 0.042 0.000 1.023 142 K CA 0.047 56.361 56.287 0.046 0.000 1.122 142 K CB 0.068 32.602 32.500 0.057 0.000 0.850 142 K HN 0.035 nan 8.250 nan 0.000 0.521 143 N N 1.339 120.065 118.700 0.044 0.000 2.740 143 N HA -0.177 4.565 4.740 0.004 0.000 0.248 143 N C -1.307 174.210 175.510 0.013 0.000 1.062 143 N CA 0.502 53.574 53.050 0.037 0.000 0.704 143 N CB -1.094 37.413 38.487 0.033 0.000 0.968 143 N HN 0.172 nan 8.380 nan 0.000 0.547 144 L N -0.323 120.899 121.223 -0.000 0.000 2.341 144 L HA 0.744 5.086 4.340 0.004 0.000 0.267 144 L C -0.457 176.325 176.870 -0.147 0.000 1.009 144 L CA -1.231 53.546 54.840 -0.106 0.000 0.819 144 L CB 1.660 43.639 42.059 -0.133 0.000 1.323 144 L HN 0.069 nan 8.230 nan 0.000 0.425 145 L N 1.757 122.821 121.223 -0.266 0.000 2.406 145 L HA 0.509 4.852 4.340 0.004 0.000 0.272 145 L C -1.024 175.678 176.870 -0.280 0.000 0.980 145 L CA -0.046 54.711 54.840 -0.137 0.000 0.831 145 L CB 1.323 43.397 42.059 0.024 0.000 1.253 145 L HN 0.425 nan 8.230 nan 0.000 0.406 146 H N 4.449 123.595 119.070 0.126 0.000 2.495 146 H HA 0.668 5.226 4.556 0.003 0.000 0.348 146 H C -1.089 174.317 175.328 0.129 0.000 1.113 146 H CA -0.677 55.439 56.048 0.114 0.000 1.195 146 H CB 2.448 32.271 29.762 0.101 0.000 1.521 146 H HN 0.354 nan 8.280 nan 0.000 0.509 147 V N 3.637 123.679 119.914 0.214 0.000 2.454 147 V HA 0.105 4.227 4.120 0.004 0.000 0.267 147 V C -0.007 176.144 176.094 0.095 0.000 0.993 147 V CA -0.555 61.833 62.300 0.147 0.000 0.836 147 V CB 1.143 33.029 31.823 0.105 0.000 1.055 147 V HN 0.764 nan 8.190 nan 0.000 0.452 148 T N 3.517 118.121 114.554 0.082 0.000 2.837 148 T HA 0.581 4.934 4.350 0.004 0.000 0.285 148 T C -0.427 174.252 174.700 -0.035 0.000 0.984 148 T CA -0.346 61.763 62.100 0.016 0.000 1.049 148 T CB 1.344 70.212 68.868 -0.000 0.000 0.947 148 T HN 0.880 nan 8.240 nan 0.000 0.472 149 D N -0.109 120.250 120.400 -0.067 0.000 2.575 149 D HA 0.383 5.025 4.640 0.004 0.000 0.236 149 D C 0.201 176.418 176.300 -0.139 0.000 1.075 149 D CA -0.882 53.049 54.000 -0.115 0.000 0.860 149 D CB 0.942 41.665 40.800 -0.128 0.000 1.475 149 D HN 0.359 nan 8.370 nan 0.000 0.474 150 T N -0.603 113.845 114.554 -0.177 0.000 3.268 150 T HA 0.484 4.837 4.350 0.004 0.000 0.244 150 T C 1.049 175.624 174.700 -0.208 0.000 0.915 150 T CA -0.568 61.430 62.100 -0.170 0.000 0.935 150 T CB -0.319 68.453 68.868 -0.161 0.000 1.110 150 T HN 0.541 nan 8.240 nan 0.000 0.573 151 G N 0.663 109.336 108.800 -0.212 0.000 2.479 151 G HA2 0.234 4.196 3.960 0.004 0.000 0.275 151 G HA3 0.234 4.196 3.960 0.004 0.000 0.275 151 G C 1.194 175.979 174.900 -0.191 0.000 1.421 151 G CA -0.119 44.846 45.100 -0.225 0.000 1.059 151 G HN 0.243 nan 8.290 nan 0.000 0.535 152 V N 0.125 119.931 119.914 -0.181 0.000 2.490 152 V HA 0.291 4.413 4.120 0.004 0.000 0.250 152 V C 1.538 177.491 176.094 -0.235 0.000 1.061 152 V CA 2.584 64.755 62.300 -0.216 0.000 1.064 152 V CB -1.227 30.494 31.823 -0.170 0.000 0.670 152 V HN 2.147 nan 8.190 nan 0.000 0.461 153 G N -0.331 108.394 108.800 -0.125 0.000 2.814 153 G HA2 -0.209 3.754 3.960 0.004 0.000 0.677 153 G HA3 -0.209 3.754 3.960 0.004 0.000 0.677 153 G C -0.672 174.280 174.900 0.087 0.000 1.429 153 G CA 0.054 45.126 45.100 -0.048 0.000 0.868 153 G HN 0.513 nan 8.290 nan 0.000 0.553 154 M N 1.111 120.741 119.600 0.051 0.000 2.464 154 M HA 0.494 4.976 4.480 0.004 0.000 0.308 154 M C 0.942 177.188 176.300 -0.089 0.000 1.127 154 M CA -0.442 54.851 55.300 -0.011 0.000 0.913 154 M CB 2.444 34.965 32.600 -0.131 0.000 1.689 154 M HN 1.060 nan 8.290 nan 0.000 0.445 155 T N -1.620 112.780 114.554 -0.257 0.000 2.770 155 T HA 0.313 4.665 4.350 0.004 0.000 0.281 155 T C 0.986 175.493 174.700 -0.321 0.000 0.981 155 T CA -0.501 61.406 62.100 -0.321 0.000 0.955 155 T CB 1.232 69.859 68.868 -0.403 0.000 1.060 155 T HN 0.841 nan 8.240 nan 0.000 0.531 156 R N 0.113 120.335 120.500 -0.463 0.000 2.073 156 R HA -0.123 4.219 4.340 0.004 0.000 0.234 156 R C 2.382 178.581 176.300 -0.168 0.000 1.134 156 R CA 1.805 57.652 56.100 -0.422 0.000 0.952 156 R CB -0.422 29.573 30.300 -0.508 0.000 0.850 156 R HN 0.911 nan 8.270 nan 0.000 0.433 157 E N 0.329 120.442 120.200 -0.145 0.000 2.118 157 E HA -0.221 4.131 4.350 0.004 0.000 0.195 157 E C 1.549 178.085 176.600 -0.107 0.000 0.992 157 E CA 1.621 57.970 56.400 -0.085 0.000 0.804 157 E CB 0.087 29.742 29.700 -0.074 0.000 0.741 157 E HN 0.516 nan 8.360 nan 0.000 0.458 158 E N 0.179 120.288 120.200 -0.152 0.000 2.208 158 E HA -0.133 4.219 4.350 0.004 0.000 0.193 158 E C 2.243 178.725 176.600 -0.197 0.000 0.988 158 E CA 0.415 56.718 56.400 -0.160 0.000 0.828 158 E CB 0.034 29.630 29.700 -0.174 0.000 0.763 158 E HN 0.319 nan 8.360 nan 0.000 0.478 159 L N 0.519 121.628 121.223 -0.190 0.000 2.056 159 L HA -0.157 4.185 4.340 0.004 0.000 0.207 159 L C 2.348 179.099 176.870 -0.199 0.000 1.078 159 L CA 0.763 55.461 54.840 -0.237 0.000 0.749 159 L CB -0.155 41.859 42.059 -0.075 0.000 0.901 159 L HN 0.057 nan 8.230 nan 0.000 0.433 160 V N -0.052 119.806 119.914 -0.093 0.000 2.488 160 V HA -0.197 3.925 4.120 0.004 0.000 0.246 160 V C 2.839 178.875 176.094 -0.097 0.000 1.046 160 V CA 2.098 64.337 62.300 -0.102 0.000 1.053 160 V CB -0.691 31.011 31.823 -0.202 0.000 0.679 160 V HN 0.511 nan 8.190 nan 0.000 0.458 161 K N 0.167 120.514 120.400 -0.088 0.000 2.128 161 K HA -0.024 4.298 4.320 0.004 0.000 0.202 161 K C 1.776 178.337 176.600 -0.065 0.000 1.050 161 K CA 1.289 57.549 56.287 -0.046 0.000 0.966 161 K CB -0.828 31.652 32.500 -0.033 0.000 0.759 161 K HN 0.522 nan 8.250 nan 0.000 0.454 162 N N 0.396 119.017 118.700 -0.131 0.000 2.244 162 N HA 0.044 4.787 4.740 0.004 0.000 0.183 162 N C 1.566 176.963 175.510 -0.188 0.000 1.016 162 N CA 1.187 54.144 53.050 -0.155 0.000 0.866 162 N CB 0.077 38.435 38.487 -0.215 0.000 0.980 162 N HN 0.383 nan 8.380 nan 0.000 0.430 163 L N -1.751 119.293 121.223 -0.298 0.000 2.357 163 L HA 0.269 4.611 4.340 0.004 0.000 0.211 163 L C 1.923 178.811 176.870 0.029 0.000 1.075 163 L CA 0.529 55.179 54.840 -0.316 0.000 0.830 163 L CB -0.050 41.457 42.059 -0.921 0.000 0.996 163 L HN 0.161 nan 8.230 nan 0.000 0.467 164 G N -0.567 108.166 108.800 -0.111 0.000 2.986 164 G HA2 0.082 4.045 3.960 0.004 0.000 0.213 164 G HA3 0.082 4.045 3.960 0.004 0.000 0.213 164 G C 0.621 175.658 174.900 0.229 0.000 1.156 164 G CA 0.807 45.920 45.100 0.021 0.000 0.763 164 G HN 0.352 nan 8.290 nan 0.000 0.547 165 T N -2.704 111.944 114.554 0.156 0.000 2.696 165 T HA 0.578 4.930 4.350 0.004 0.000 0.291 165 T C -0.871 173.900 174.700 0.117 0.000 1.095 165 T CA -0.776 61.410 62.100 0.144 0.000 1.026 165 T CB 1.793 70.722 68.868 0.102 0.000 1.390 165 T HN -0.203 nan 8.240 nan 0.000 0.513 166 I N 2.130 122.755 120.570 0.091 0.000 2.318 166 I HA 0.380 4.552 4.170 0.004 0.000 0.285 166 I C 1.556 177.705 176.117 0.054 0.000 1.127 166 I CA -0.635 60.709 61.300 0.073 0.000 1.243 166 I CB -0.424 37.613 38.000 0.063 0.000 1.498 166 I HN 0.946 nan 8.210 nan 0.000 0.535 167 A N 4.632 127.478 122.820 0.043 0.000 1.897 167 A HA -0.019 4.303 4.320 0.004 0.000 0.215 167 A C 1.702 179.302 177.584 0.026 0.000 1.181 167 A CA 1.361 53.413 52.037 0.025 0.000 0.620 167 A CB -0.196 18.805 19.000 0.002 0.000 0.821 167 A HN 0.527 nan 8.150 nan 0.000 0.443 168 K N -0.707 119.713 120.400 0.033 0.000 2.117 168 K HA 0.471 4.793 4.320 0.004 0.000 0.240 168 K C 1.183 177.815 176.600 0.053 0.000 1.031 168 K CA 0.292 56.605 56.287 0.042 0.000 0.909 168 K CB 0.091 32.623 32.500 0.053 0.000 1.097 168 K HN 0.373 nan 8.250 nan 0.000 0.492 169 S N -0.807 114.929 115.700 0.061 0.000 2.439 169 S HA 0.057 4.529 4.470 0.004 0.000 0.224 169 S C 2.020 176.673 174.600 0.088 0.000 1.029 169 S CA 1.362 59.600 58.200 0.063 0.000 0.946 169 S CB -0.306 62.930 63.200 0.059 0.000 0.797 169 S HN 0.953 nan 8.310 nan 0.000 0.504 170 G N 0.341 109.224 108.800 0.140 0.000 2.534 170 G HA2 -0.019 3.943 3.960 0.004 0.000 0.217 170 G HA3 -0.019 3.943 3.960 0.004 0.000 0.217 170 G C 1.297 176.296 174.900 0.166 0.000 1.128 170 G CA 1.131 46.382 45.100 0.252 0.000 0.784 170 G HN 0.539 nan 8.290 nan 0.000 0.542 171 T N 0.917 115.535 114.554 0.105 0.000 2.812 171 T HA -0.073 4.279 4.350 0.004 0.000 0.264 171 T C 2.829 177.548 174.700 0.032 0.000 1.042 171 T CA 1.404 63.541 62.100 0.062 0.000 1.140 171 T CB -0.163 68.743 68.868 0.064 0.000 0.870 171 T HN 0.258 nan 8.240 nan 0.000 0.445 172 S N 1.018 116.730 115.700 0.019 0.000 2.382 172 S HA -0.119 4.353 4.470 0.004 0.000 0.228 172 S C 2.021 176.585 174.600 -0.060 0.000 1.027 172 S CA 1.029 59.229 58.200 -0.000 0.000 0.991 172 S CB -0.260 62.945 63.200 0.009 0.000 0.823 172 S HN 0.569 nan 8.310 nan 0.000 0.469 173 E N 0.347 120.486 120.200 -0.101 0.000 2.038 173 E HA -0.210 4.142 4.350 0.004 0.000 0.195 173 E C 1.848 178.206 176.600 -0.402 0.000 1.000 173 E CA 1.290 57.576 56.400 -0.189 0.000 0.803 173 E CB -0.226 29.402 29.700 -0.119 0.000 0.750 173 E HN 0.526 nan 8.360 nan 0.000 0.448 174 F N 0.876 120.315 119.950 -0.852 0.000 2.161 174 F HA -0.206 4.323 4.527 0.003 0.000 0.300 174 F C 1.795 177.390 175.800 -0.341 0.000 1.089 174 F CA 0.988 58.471 58.000 -0.863 0.000 1.282 174 F CB -0.141 38.370 39.000 -0.815 0.000 1.010 174 F HN 0.052 nan 8.300 nan 0.000 0.485 175 L N 0.702 121.860 121.223 -0.108 0.000 2.131 175 L HA -0.213 4.129 4.340 0.004 0.000 0.210 175 L C 2.231 178.984 176.870 -0.196 0.000 1.092 175 L CA 1.480 56.261 54.840 -0.097 0.000 0.759 175 L CB -1.118 40.945 42.059 0.006 0.000 0.903 175 L HN 0.190 nan 8.230 nan 0.000 0.435 176 N N -0.412 118.174 118.700 -0.191 0.000 2.148 176 N HA -0.102 4.640 4.740 0.004 0.000 0.186 176 N C 1.763 177.154 175.510 -0.197 0.000 1.031 176 N CA 0.958 53.915 53.050 -0.155 0.000 0.848 176 N CB -0.115 38.308 38.487 -0.107 0.000 1.005 176 N HN 0.296 nan 8.380 nan 0.000 0.427 177 K N 0.607 120.856 120.400 -0.251 0.000 2.103 177 K HA -0.117 4.206 4.320 0.004 0.000 0.207 177 K C 1.966 178.396 176.600 -0.283 0.000 1.048 177 K CA 1.152 57.307 56.287 -0.221 0.000 0.930 177 K CB -0.134 32.250 32.500 -0.193 0.000 0.716 177 K HN 0.043 nan 8.250 nan 0.000 0.444 178 M N 1.024 120.325 119.600 -0.498 0.000 2.132 178 M HA -0.141 4.341 4.480 0.004 0.000 0.263 178 M C 2.076 178.221 176.300 -0.257 0.000 1.065 178 M CA 1.931 56.926 55.300 -0.508 0.000 1.122 178 M CB -0.430 31.638 32.600 -0.887 0.000 1.365 178 M HN 0.261 nan 8.290 nan 0.000 0.411 179 T N -2.820 111.609 114.554 -0.208 0.000 2.942 179 T HA -0.030 4.323 4.350 0.004 0.000 0.265 179 T C 1.637 176.282 174.700 -0.092 0.000 1.062 179 T CA 1.393 63.421 62.100 -0.121 0.000 1.139 179 T CB -0.560 68.251 68.868 -0.095 0.000 0.883 179 T HN 0.534 nan 8.240 nan 0.000 0.468 180 E N 1.486 121.627 120.200 -0.098 0.000 2.107 180 E HA 0.116 4.468 4.350 0.004 0.000 0.191 180 E C 2.568 179.135 176.600 -0.055 0.000 0.982 180 E CA 0.908 57.268 56.400 -0.066 0.000 0.809 180 E CB -0.240 29.423 29.700 -0.061 0.000 0.756 180 E HN 0.665 nan 8.360 nan 0.000 0.459 181 A N 0.961 123.740 122.820 -0.069 0.000 1.930 181 A HA -0.175 4.147 4.320 0.004 0.000 0.215 181 A C 2.046 179.608 177.584 -0.037 0.000 1.176 181 A CA 1.024 53.034 52.037 -0.046 0.000 0.632 181 A CB -0.282 18.690 19.000 -0.047 0.000 0.819 181 A HN 0.132 nan 8.150 nan 0.000 0.445 182 Q N -0.881 118.888 119.800 -0.052 0.000 2.224 182 Q HA -0.127 4.215 4.340 0.004 0.000 0.203 182 Q C 2.113 178.099 176.000 -0.024 0.000 0.970 182 Q CA 1.685 57.468 55.803 -0.033 0.000 0.865 182 Q CB -0.173 28.539 28.738 -0.043 0.000 0.922 182 Q HN 0.777 nan 8.270 nan 0.000 0.445 183 E N 0.656 120.839 120.200 -0.029 0.000 2.051 183 E HA -0.139 4.213 4.350 0.004 0.000 0.189 183 E C 1.219 177.811 176.600 -0.014 0.000 0.979 183 E CA 1.311 57.698 56.400 -0.022 0.000 0.803 183 E CB -0.387 29.298 29.700 -0.026 0.000 0.761 183 E HN 0.414 nan 8.360 nan 0.000 0.451 184 D N -0.693 119.699 120.400 -0.015 0.000 2.336 184 D HA 0.218 4.860 4.640 0.004 0.000 0.229 184 D C 1.319 177.618 176.300 -0.003 0.000 1.061 184 D CA 0.855 54.850 54.000 -0.008 0.000 0.875 184 D CB 0.254 41.049 40.800 -0.008 0.000 0.904 184 D HN 0.583 nan 8.370 nan 0.000 0.525 185 G N 0.894 109.693 108.800 -0.002 0.000 2.184 185 G HA2 -0.341 3.621 3.960 0.004 0.000 0.264 185 G HA3 -0.341 3.621 3.960 0.004 0.000 0.264 185 G C 0.372 175.277 174.900 0.009 0.000 0.975 185 G CA 0.070 45.173 45.100 0.005 0.000 0.642 185 G HN 0.404 nan 8.290 nan 0.000 0.536 186 Q N 0.525 120.328 119.800 0.005 0.000 2.421 186 Q HA 0.461 4.803 4.340 0.004 0.000 0.255 186 Q C 0.776 176.785 176.000 0.016 0.000 1.013 186 Q CA 0.359 56.168 55.803 0.010 0.000 0.895 186 Q CB 0.741 29.483 28.738 0.007 0.000 1.271 186 Q HN 0.236 nan 8.270 nan 0.000 0.460 187 S N 0.174 115.889 115.700 0.025 0.000 2.537 187 S HA 0.010 4.482 4.470 0.004 0.000 0.286 187 S C 0.863 175.489 174.600 0.042 0.000 1.299 187 S CA 0.278 58.499 58.200 0.036 0.000 1.067 187 S CB 0.290 63.514 63.200 0.039 0.000 0.864 187 S HN 0.752 nan 8.310 nan 0.000 0.494 188 T N 0.969 115.555 114.554 0.054 0.000 2.978 188 T HA 0.048 4.400 4.350 0.004 0.000 0.248 188 T C 2.037 176.810 174.700 0.122 0.000 1.018 188 T CA 0.600 62.743 62.100 0.071 0.000 1.026 188 T CB -0.563 68.336 68.868 0.053 0.000 1.032 188 T HN 0.547 nan 8.240 nan 0.000 0.485 189 S N 2.403 118.165 115.700 0.103 0.000 2.390 189 S HA -0.325 4.148 4.470 0.004 0.000 0.234 189 S C 1.846 176.515 174.600 0.115 0.000 1.063 189 S CA 2.324 60.586 58.200 0.103 0.000 1.108 189 S CB -0.646 62.599 63.200 0.076 0.000 0.975 189 S HN 0.638 nan 8.310 nan 0.000 0.442 190 E N 0.992 121.254 120.200 0.102 0.000 2.204 190 E HA 0.035 4.387 4.350 0.004 0.000 0.195 190 E C 2.028 178.723 176.600 0.158 0.000 0.990 190 E CA 0.920 57.378 56.400 0.097 0.000 0.821 190 E CB -0.333 29.409 29.700 0.070 0.000 0.750 190 E HN 0.544 nan 8.360 nan 0.000 0.477 191 L N 0.092 121.458 121.223 0.239 0.000 2.005 191 L HA -0.147 4.195 4.340 0.004 0.000 0.207 191 L C 2.231 179.511 176.870 0.683 0.000 1.072 191 L CA 1.028 56.135 54.840 0.444 0.000 0.744 191 L CB -0.367 41.870 42.059 0.297 0.000 0.895 191 L HN 0.169 nan 8.230 nan 0.000 0.433 192 I N -0.122 120.802 120.570 0.591 0.000 2.118 192 I HA -0.290 3.882 4.170 0.004 0.000 0.241 192 I C 2.568 178.766 176.117 0.135 0.000 1.070 192 I CA 1.754 63.247 61.300 0.322 0.000 1.327 192 I CB -0.955 37.166 38.000 0.203 0.000 1.034 192 I HN 0.315 nan 8.210 nan 0.000 0.405 193 G N -0.594 108.271 108.800 0.109 0.000 2.422 193 G HA2 -0.222 3.740 3.960 0.004 0.000 0.218 193 G HA3 -0.222 3.740 3.960 0.004 0.000 0.218 193 G C 1.586 176.483 174.900 -0.004 0.000 1.140 193 G CA 0.265 45.381 45.100 0.026 0.000 0.775 193 G HN 0.401 nan 8.290 nan 0.000 0.545 194 Q N -0.924 118.884 119.800 0.013 0.000 2.124 194 Q HA -0.028 4.314 4.340 0.004 0.000 0.202 194 Q C 1.340 177.081 176.000 -0.430 0.000 0.977 194 Q CA 0.982 56.663 55.803 -0.203 0.000 0.850 194 Q CB -0.094 28.512 28.738 -0.220 0.000 0.901 194 Q HN 0.608 nan 8.270 nan 0.000 0.429 195 F N -1.206 118.787 119.950 0.071 0.000 2.639 195 F HA 0.290 4.819 4.527 0.003 0.000 0.302 195 F C 1.109 176.860 175.800 -0.082 0.000 1.097 195 F CA 0.203 58.214 58.000 0.018 0.000 1.294 195 F CB 0.774 39.829 39.000 0.092 0.000 1.027 195 F HN 0.012 nan 8.300 nan 0.000 0.550 196 G N 1.417 110.225 108.800 0.013 0.000 2.390 196 G HA2 -0.284 3.678 3.960 0.004 0.000 0.299 196 G HA3 -0.284 3.678 3.960 0.004 0.000 0.299 196 G C 0.711 175.575 174.900 -0.059 0.000 1.002 196 G CA 0.737 45.817 45.100 -0.033 0.000 0.979 196 G HN 0.563 nan 8.290 nan 0.000 0.513 197 V N -2.673 117.171 119.914 -0.116 0.000 3.444 197 V HA 0.573 4.695 4.120 0.004 0.000 0.308 197 V C 2.092 178.166 176.094 -0.032 0.000 1.371 197 V CA 1.092 63.330 62.300 -0.103 0.000 1.141 197 V CB 0.163 31.787 31.823 -0.332 0.000 1.037 197 V HN 0.658 nan 8.190 nan 0.000 0.433 198 G N 0.390 109.159 108.800 -0.052 0.000 2.527 198 G HA2 -0.272 3.690 3.960 0.004 0.000 0.219 198 G HA3 -0.272 3.690 3.960 0.004 0.000 0.219 198 G C 1.131 175.994 174.900 -0.061 0.000 1.117 198 G CA 0.957 46.038 45.100 -0.033 0.000 0.759 198 G HN 0.599 nan 8.290 nan 0.000 0.556 199 F N 1.319 121.096 119.950 -0.287 0.000 2.120 199 F HA -0.181 4.348 4.527 0.004 0.000 0.300 199 F C 2.185 177.737 175.800 -0.413 0.000 1.095 199 F CA 1.114 58.859 58.000 -0.424 0.000 1.249 199 F CB -0.344 38.264 39.000 -0.654 0.000 0.995 199 F HN 0.247 nan 8.300 nan 0.000 0.480 200 Y N 0.540 120.664 120.300 -0.293 0.000 2.569 200 Y HA -0.117 4.435 4.550 0.003 0.000 0.293 200 Y C 2.715 178.498 175.900 -0.194 0.000 1.144 200 Y CA 0.948 58.881 58.100 -0.279 0.000 1.321 200 Y CB -1.433 37.030 38.460 0.005 0.000 0.982 200 Y HN 0.227 nan 8.280 nan 0.000 0.558 201 S N -0.851 114.812 115.700 -0.061 0.000 2.607 201 S HA 0.081 4.553 4.470 0.004 0.000 0.224 201 S C 1.958 176.495 174.600 -0.105 0.000 0.969 201 S CA 0.337 58.534 58.200 -0.004 0.000 0.927 201 S CB -0.342 62.883 63.200 0.041 0.000 0.772 201 S HN 0.349 nan 8.310 nan 0.000 0.533 202 A N 0.598 123.207 122.820 -0.351 0.000 2.167 202 A HA 0.321 4.643 4.320 0.004 0.000 0.214 202 A C 1.232 178.515 177.584 -0.502 0.000 1.151 202 A CA 0.343 52.088 52.037 -0.487 0.000 0.735 202 A CB -0.740 17.854 19.000 -0.678 0.000 0.802 202 A HN 0.541 nan 8.150 nan 0.000 0.467 203 F N -0.497 119.329 119.950 -0.207 0.000 2.797 203 F HA 0.229 4.758 4.527 0.003 0.000 0.302 203 F C 1.552 177.283 175.800 -0.115 0.000 1.130 203 F CA 0.017 57.934 58.000 -0.138 0.000 1.387 203 F CB -0.293 38.658 39.000 -0.081 0.000 1.107 203 F HN 0.123 nan 8.300 nan 0.000 0.577 204 L N -0.615 120.602 121.223 -0.009 0.000 2.162 204 L HA -0.057 4.285 4.340 0.004 0.000 0.205 204 L C 2.014 178.810 176.870 -0.124 0.000 1.086 204 L CA 0.882 55.712 54.840 -0.015 0.000 0.778 204 L CB -0.138 41.908 42.059 -0.021 0.000 0.928 204 L HN 0.133 nan 8.230 nan 0.000 0.446 205 V N -5.015 114.696 119.914 -0.337 0.000 3.556 205 V HA 0.515 4.637 4.120 0.004 0.000 0.287 205 V C 0.518 176.428 176.094 -0.307 0.000 1.422 205 V CA -0.068 61.986 62.300 -0.409 0.000 1.038 205 V CB 0.040 31.320 31.823 -0.906 0.000 0.850 205 V HN 0.097 nan 8.190 nan 0.000 0.437 206 A N 0.033 122.714 122.820 -0.232 0.000 2.355 206 A HA 0.696 5.018 4.320 0.004 0.000 0.317 206 A C 0.285 177.901 177.584 0.053 0.000 1.094 206 A CA -0.216 51.750 52.037 -0.119 0.000 0.764 206 A CB 1.384 20.270 19.000 -0.191 0.000 1.230 206 A HN 0.125 nan 8.150 nan 0.000 0.448 207 D N 0.227 120.661 120.400 0.057 0.000 2.213 207 D HA 0.057 4.699 4.640 0.004 0.000 0.205 207 D C 0.183 176.580 176.300 0.163 0.000 0.961 207 D CA 1.420 55.479 54.000 0.099 0.000 0.853 207 D CB 0.372 41.206 40.800 0.058 0.000 0.967 207 D HN 0.448 nan 8.370 nan 0.000 0.496 208 K N 0.101 120.590 120.400 0.149 0.000 2.482 208 K HA 0.427 4.749 4.320 0.004 0.000 0.251 208 K C -1.617 175.085 176.600 0.169 0.000 0.936 208 K CA -0.558 55.843 56.287 0.190 0.000 0.791 208 K CB 2.374 34.947 32.500 0.121 0.000 1.213 208 K HN -0.348 nan 8.250 nan 0.000 0.428 209 V N 5.758 125.828 119.914 0.261 0.000 2.448 209 V HA 0.579 4.701 4.120 0.004 0.000 0.295 209 V C -0.536 175.781 176.094 0.372 0.000 1.025 209 V CA -0.697 61.716 62.300 0.189 0.000 0.859 209 V CB 1.430 33.233 31.823 -0.034 0.000 0.988 209 V HN 0.674 nan 8.190 nan 0.000 0.431 210 I N 4.760 125.509 120.570 0.298 0.000 2.466 210 I HA 0.510 4.682 4.170 0.004 0.000 0.289 210 I C -0.817 175.484 176.117 0.306 0.000 1.026 210 I CA -0.857 60.650 61.300 0.346 0.000 1.078 210 I CB 2.300 40.438 38.000 0.229 0.000 1.249 210 I HN 0.251 nan 8.210 nan 0.000 0.429 211 V N 4.759 124.885 119.914 0.352 0.000 2.326 211 V HA 0.312 4.434 4.120 0.004 0.000 0.281 211 V C 0.039 176.223 176.094 0.150 0.000 1.015 211 V CA -0.410 61.988 62.300 0.164 0.000 0.823 211 V CB 1.367 33.159 31.823 -0.051 0.000 1.009 211 V HN 0.731 nan 8.190 nan 0.000 0.436 212 T N 3.604 118.226 114.554 0.114 0.000 2.771 212 T HA 0.496 4.848 4.350 0.004 0.000 0.291 212 T C -0.005 174.726 174.700 0.052 0.000 0.954 212 T CA -0.131 62.029 62.100 0.100 0.000 1.045 212 T CB 1.257 70.175 68.868 0.085 0.000 0.917 212 T HN 0.610 nan 8.240 nan 0.000 0.484 213 S N 2.174 117.909 115.700 0.059 0.000 2.575 213 S HA 0.598 5.070 4.470 0.004 0.000 0.278 213 S C -1.325 173.307 174.600 0.054 0.000 1.139 213 S CA -0.885 57.329 58.200 0.022 0.000 0.954 213 S CB 1.034 64.217 63.200 -0.028 0.000 1.054 213 S HN 0.569 nan 8.310 nan 0.000 0.483 214 K N 3.377 123.799 120.400 0.037 0.000 2.450 214 K HA 0.462 4.784 4.320 0.004 0.000 0.257 214 K C -1.310 175.326 176.600 0.059 0.000 0.953 214 K CA -0.504 55.816 56.287 0.057 0.000 0.844 214 K CB 0.643 33.162 32.500 0.032 0.000 1.103 214 K HN 0.750 nan 8.250 nan 0.000 0.429 215 H N 3.501 122.551 119.070 -0.034 0.000 2.569 215 H HA 0.371 4.929 4.556 0.004 0.000 0.357 215 H C -0.013 175.294 175.328 -0.034 0.000 1.153 215 H CA -0.461 55.558 56.048 -0.049 0.000 1.193 215 H CB 1.637 31.358 29.762 -0.068 0.000 1.602 215 H HN 0.659 nan 8.280 nan 0.000 0.523 216 N N 2.127 120.849 118.700 0.037 0.000 2.430 216 N HA -0.138 4.604 4.740 0.004 0.000 0.186 216 N C 0.157 175.783 175.510 0.193 0.000 1.032 216 N CA 0.708 53.809 53.050 0.085 0.000 0.893 216 N CB 0.182 38.639 38.487 -0.050 0.000 0.957 216 N HN 0.497 nan 8.380 nan 0.000 0.442 217 N N 0.473 119.395 118.700 0.369 0.000 2.275 217 N HA 0.076 4.818 4.740 0.004 0.000 0.236 217 N C -0.718 174.803 175.510 0.019 0.000 1.154 217 N CA 0.084 53.203 53.050 0.115 0.000 0.866 217 N CB 0.936 39.449 38.487 0.044 0.000 1.093 217 N HN 0.172 nan 8.380 nan 0.000 0.515 218 D N -1.111 119.319 120.400 0.050 0.000 2.779 218 D HA 0.181 4.823 4.640 0.004 0.000 0.331 218 D C -0.536 175.815 176.300 0.084 0.000 1.331 218 D CA -0.143 53.870 54.000 0.021 0.000 0.866 218 D CB 1.231 41.978 40.800 -0.089 0.000 1.409 218 D HN 0.043 nan 8.370 nan 0.000 0.486 219 T N -1.702 112.943 114.554 0.153 0.000 2.884 219 T HA 0.476 4.828 4.350 0.004 0.000 0.277 219 T C 0.310 175.191 174.700 0.300 0.000 0.976 219 T CA -0.664 61.550 62.100 0.191 0.000 0.956 219 T CB 1.023 69.999 68.868 0.180 0.000 1.113 219 T HN 0.336 nan 8.240 nan 0.000 0.554 220 Q N 0.320 120.241 119.800 0.201 0.000 2.327 220 Q HA 0.314 4.656 4.340 0.004 0.000 0.254 220 Q C -1.162 174.986 176.000 0.247 0.000 0.952 220 Q CA -0.147 55.781 55.803 0.208 0.000 0.884 220 Q CB 0.302 29.091 28.738 0.084 0.000 1.224 220 Q HN 0.770 nan 8.270 nan 0.000 0.422 221 H N 1.621 120.719 119.070 0.048 0.000 2.949 221 H HA 0.595 5.154 4.556 0.004 0.000 0.356 221 H C -0.942 174.443 175.328 0.095 0.000 1.212 221 H CA -0.561 55.530 56.048 0.071 0.000 1.136 221 H CB 1.329 31.139 29.762 0.079 0.000 1.869 221 H HN 0.537 nan 8.280 nan 0.000 0.556 222 I N 0.539 121.253 120.570 0.239 0.000 2.608 222 I HA 0.237 4.409 4.170 0.004 0.000 0.295 222 I C -1.234 175.072 176.117 0.315 0.000 1.049 222 I CA -0.694 60.742 61.300 0.227 0.000 1.063 222 I CB 2.236 40.326 38.000 0.151 0.000 1.248 222 I HN 0.442 nan 8.210 nan 0.000 0.424 223 W N 5.990 127.361 121.300 0.118 0.000 2.761 223 W HA 0.600 5.262 4.660 0.003 0.000 0.340 223 W C -1.283 175.334 176.519 0.164 0.000 1.072 223 W CA -0.134 57.295 57.345 0.140 0.000 1.215 223 W CB 1.667 31.160 29.460 0.055 0.000 1.420 223 W HN 0.543 nan 8.180 nan 0.000 0.519 224 E N 2.867 122.979 120.200 -0.147 0.000 2.378 224 E HA 0.599 4.951 4.350 0.004 0.000 0.283 224 E C -1.437 174.933 176.600 -0.384 0.000 0.979 224 E CA -0.977 55.377 56.400 -0.077 0.000 0.795 224 E CB 1.777 31.510 29.700 0.056 0.000 1.221 224 E HN 0.358 nan 8.360 nan 0.000 0.428 225 S N 1.192 116.822 115.700 -0.116 0.000 2.552 225 S HA 0.447 4.919 4.470 0.004 0.000 0.272 225 S C -1.433 173.347 174.600 0.300 0.000 1.150 225 S CA -0.252 57.977 58.200 0.048 0.000 0.849 225 S CB 1.216 64.462 63.200 0.077 0.000 1.113 225 S HN 0.701 nan 8.310 nan 0.000 0.458 226 D N 1.355 121.874 120.400 0.198 0.000 2.501 226 D HA 0.206 4.848 4.640 0.004 0.000 0.226 226 D C 0.977 177.195 176.300 -0.136 0.000 1.198 226 D CA 0.684 54.755 54.000 0.118 0.000 0.830 226 D CB -0.125 40.714 40.800 0.065 0.000 1.014 226 D HN 1.315 nan 8.370 nan 0.000 0.496 227 S N -0.499 115.091 115.700 -0.183 0.000 2.524 227 S HA -0.363 4.109 4.470 0.004 0.000 0.254 227 S C 0.802 175.330 174.600 -0.121 0.000 1.258 227 S CA 1.277 59.169 58.200 -0.513 0.000 1.448 227 S CB -2.774 59.678 63.200 -1.247 0.000 1.806 227 S HN 0.437 nan 8.310 nan 0.000 0.630 228 N N 2.446 121.166 118.700 0.034 0.000 2.422 228 N HA 0.264 5.006 4.740 0.004 0.000 0.181 228 N C 0.389 176.038 175.510 0.232 0.000 1.080 228 N CA 0.840 53.941 53.050 0.085 0.000 0.893 228 N CB 0.147 38.650 38.487 0.027 0.000 0.973 228 N HN 0.986 nan 8.380 nan 0.000 0.456 229 E N -0.668 119.742 120.200 0.351 0.000 2.331 229 E HA 0.321 4.673 4.350 0.004 0.000 0.263 229 E C -1.491 175.223 176.600 0.191 0.000 1.224 229 E CA -1.026 55.510 56.400 0.227 0.000 0.898 229 E CB 1.011 30.728 29.700 0.029 0.000 1.591 229 E HN -0.015 nan 8.360 nan 0.000 0.463 230 F N -0.692 119.092 119.950 -0.276 0.000 2.741 230 F HA 0.815 5.344 4.527 0.003 0.000 0.311 230 F C -1.563 174.044 175.800 -0.323 0.000 1.149 230 F CA -0.115 57.575 58.000 -0.518 0.000 0.930 230 F CB 1.771 40.174 39.000 -0.995 0.000 1.312 230 F HN 0.830 nan 8.300 nan 0.000 0.450 231 S N 0.898 116.495 115.700 -0.172 0.000 2.556 231 S HA 0.872 5.344 4.470 0.004 0.000 0.271 231 S C -2.097 172.559 174.600 0.094 0.000 1.135 231 S CA -0.686 57.505 58.200 -0.016 0.000 0.858 231 S CB 1.648 64.821 63.200 -0.045 0.000 1.114 231 S HN 1.077 nan 8.310 nan 0.000 0.468 232 V N 3.004 123.073 119.914 0.259 0.000 2.588 232 V HA 0.698 4.820 4.120 0.004 0.000 0.304 232 V C -0.285 175.946 176.094 0.229 0.000 1.042 232 V CA -0.665 61.810 62.300 0.292 0.000 0.877 232 V CB 1.155 33.211 31.823 0.388 0.000 0.996 232 V HN 1.040 nan 8.190 nan 0.000 0.425 233 I N 1.444 122.119 120.570 0.175 0.000 2.769 233 I HA 0.971 5.143 4.170 0.004 0.000 0.298 233 I C 0.122 176.219 176.117 -0.033 0.000 1.128 233 I CA -0.960 60.386 61.300 0.076 0.000 1.031 233 I CB 2.183 40.206 38.000 0.037 0.000 1.235 233 I HN 0.640 nan 8.210 nan 0.000 0.423 234 A N 3.455 126.152 122.820 -0.205 0.000 2.462 234 A HA 0.112 4.434 4.320 0.004 0.000 0.243 234 A C -0.039 177.411 177.584 -0.222 0.000 1.076 234 A CA -0.035 51.687 52.037 -0.524 0.000 0.773 234 A CB 0.107 18.845 19.000 -0.437 0.000 1.010 234 A HN 0.840 nan 8.150 nan 0.000 0.493 235 D N 2.871 123.162 120.400 -0.181 0.000 2.358 235 D HA 0.150 4.792 4.640 0.004 0.000 0.258 235 D C -1.251 175.016 176.300 -0.054 0.000 1.223 235 D CA -1.385 52.580 54.000 -0.058 0.000 0.886 235 D CB 1.058 41.852 40.800 -0.009 0.000 1.120 235 D HN 0.293 nan 8.370 nan 0.000 0.482 236 P HA -0.028 nan 4.420 nan 0.000 0.237 236 P C 0.825 178.114 177.300 -0.019 0.000 1.178 236 P CA 0.370 63.453 63.100 -0.028 0.000 0.766 236 P CB 0.422 32.110 31.700 -0.019 0.000 0.876 237 R N -0.385 120.106 120.500 -0.014 0.000 2.275 237 R HA 0.257 4.599 4.340 0.004 0.000 0.199 237 R C 1.244 177.537 176.300 -0.011 0.000 0.989 237 R CA 0.566 56.659 56.100 -0.011 0.000 1.016 237 R CB -0.325 29.970 30.300 -0.009 0.000 0.918 237 R HN 0.212 nan 8.270 nan 0.000 0.473 238 G N 1.697 110.489 108.800 -0.013 0.000 2.796 238 G HA2 -0.310 3.652 3.960 0.004 0.000 0.571 238 G HA3 -0.310 3.652 3.960 0.004 0.000 0.571 238 G C -0.779 174.121 174.900 -0.000 0.000 1.370 238 G CA -0.389 44.706 45.100 -0.008 0.000 0.856 238 G HN 0.402 nan 8.290 nan 0.000 0.538 239 N N 0.352 119.056 118.700 0.006 0.000 2.399 239 N HA 0.287 5.029 4.740 0.004 0.000 0.284 239 N C 1.558 177.067 175.510 -0.002 0.000 1.283 239 N CA 1.229 54.285 53.050 0.010 0.000 0.972 239 N CB 0.338 38.832 38.487 0.013 0.000 1.328 239 N HN 1.127 nan 8.380 nan 0.000 0.486 240 T N 0.249 114.800 114.554 -0.005 0.000 3.001 240 T HA 0.154 4.506 4.350 0.004 0.000 0.251 240 T C 1.445 176.131 174.700 -0.023 0.000 1.040 240 T CA -0.035 62.056 62.100 -0.016 0.000 0.985 240 T CB -0.100 68.756 68.868 -0.020 0.000 1.011 240 T HN 0.355 nan 8.240 nan 0.000 0.509 241 L N 0.316 121.528 121.223 -0.018 0.000 2.354 241 L HA 0.416 4.758 4.340 0.004 0.000 0.212 241 L C 2.394 179.242 176.870 -0.037 0.000 1.091 241 L CA 0.727 55.549 54.840 -0.030 0.000 0.828 241 L CB -0.521 41.525 42.059 -0.022 0.000 0.973 241 L HN 0.590 nan 8.230 nan 0.000 0.461 242 G N 0.687 109.471 108.800 -0.026 0.000 5.045 242 G HA2 -0.321 3.641 3.960 0.004 0.000 0.229 242 G HA3 -0.321 3.641 3.960 0.004 0.000 0.229 242 G C 0.505 175.382 174.900 -0.037 0.000 1.440 242 G CA 0.288 45.369 45.100 -0.032 0.000 0.936 242 G HN 0.304 nan 8.290 nan 0.000 0.690 243 R N 0.345 120.812 120.500 -0.055 0.000 2.560 243 R HA 0.557 4.899 4.340 0.004 0.000 0.267 243 R C -0.028 176.220 176.300 -0.087 0.000 1.150 243 R CA 0.685 56.741 56.100 -0.074 0.000 0.997 243 R CB 0.939 31.179 30.300 -0.100 0.000 1.250 243 R HN 2.189 nan 8.270 nan 0.000 0.433 244 G N 0.941 109.691 108.800 -0.083 0.000 2.320 244 G HA2 0.137 4.100 3.960 0.004 0.000 0.274 244 G HA3 0.137 4.100 3.960 0.004 0.000 0.274 244 G C -1.549 173.311 174.900 -0.067 0.000 1.324 244 G CA -0.415 44.630 45.100 -0.092 0.000 0.957 244 G HN 0.555 nan 8.290 nan 0.000 0.481 245 T N -0.038 114.476 114.554 -0.066 0.000 3.012 245 T HA 0.661 5.013 4.350 0.004 0.000 0.330 245 T C -1.053 173.633 174.700 -0.023 0.000 1.321 245 T CA -0.294 61.777 62.100 -0.049 0.000 1.067 245 T CB 1.973 70.790 68.868 -0.085 0.000 1.235 245 T HN 0.753 nan 8.240 nan 0.000 0.479 246 T N 3.213 117.774 114.554 0.012 0.000 2.809 246 T HA 0.515 4.867 4.350 0.004 0.000 0.284 246 T C -0.318 174.438 174.700 0.092 0.000 0.992 246 T CA -0.651 61.484 62.100 0.058 0.000 0.957 246 T CB 0.469 69.379 68.868 0.070 0.000 0.942 246 T HN 0.383 nan 8.240 nan 0.000 0.439 247 I N 4.017 124.651 120.570 0.106 0.000 2.306 247 I HA 0.244 4.416 4.170 0.004 0.000 0.288 247 I C 0.503 176.704 176.117 0.140 0.000 1.036 247 I CA -0.371 61.001 61.300 0.120 0.000 1.221 247 I CB 0.612 38.676 38.000 0.106 0.000 1.385 247 I HN 0.527 nan 8.210 nan 0.000 0.472 248 T N 7.740 122.386 114.554 0.153 0.000 2.744 248 T HA 0.528 4.881 4.350 0.004 0.000 0.291 248 T C 0.243 174.943 174.700 -0.000 0.000 0.957 248 T CA -0.365 61.783 62.100 0.080 0.000 1.002 248 T CB 0.954 69.934 68.868 0.186 0.000 0.919 248 T HN 0.261 nan 8.240 nan 0.000 0.468 249 L N 3.663 124.830 121.223 -0.094 0.000 2.282 249 L HA 0.489 4.832 4.340 0.004 0.000 0.288 249 L C -0.146 176.669 176.870 -0.092 0.000 1.033 249 L CA -1.103 53.680 54.840 -0.095 0.000 0.807 249 L CB 1.555 43.530 42.059 -0.139 0.000 1.209 249 L HN 0.331 nan 8.230 nan 0.000 0.423 250 V N 5.409 125.298 119.914 -0.042 0.000 2.322 250 V HA 0.183 4.305 4.120 0.004 0.000 0.258 250 V C 0.597 176.674 176.094 -0.029 0.000 1.074 250 V CA -0.374 61.916 62.300 -0.018 0.000 0.909 250 V CB 0.596 32.433 31.823 0.024 0.000 1.090 250 V HN 0.531 nan 8.190 nan 0.000 0.486 251 L N 4.852 126.050 121.223 -0.042 0.000 2.525 251 L HA 0.150 4.492 4.340 0.004 0.000 0.278 251 L C 0.983 177.847 176.870 -0.010 0.000 1.218 251 L CA 0.186 54.998 54.840 -0.046 0.000 0.878 251 L CB 0.110 42.163 42.059 -0.009 0.000 1.127 251 L HN 0.540 nan 8.230 nan 0.000 0.492 252 K N 1.804 122.194 120.400 -0.017 0.000 2.187 252 K HA -0.043 4.279 4.320 0.004 0.000 0.247 252 K C 1.020 177.638 176.600 0.029 0.000 1.019 252 K CA -0.184 56.110 56.287 0.011 0.000 0.893 252 K CB 0.531 33.037 32.500 0.010 0.000 1.025 252 K HN 0.561 nan 8.250 nan 0.000 0.500 253 E N 1.215 121.435 120.200 0.033 0.000 2.110 253 E HA -0.208 4.144 4.350 0.004 0.000 0.193 253 E C 0.533 177.160 176.600 0.045 0.000 0.988 253 E CA 1.436 57.858 56.400 0.037 0.000 0.804 253 E CB 0.236 29.955 29.700 0.033 0.000 0.745 253 E HN 0.452 nan 8.360 nan 0.000 0.458 254 E N -0.427 119.801 120.200 0.048 0.000 2.512 254 E HA 0.038 4.390 4.350 0.004 0.000 0.195 254 E C 0.445 177.097 176.600 0.087 0.000 1.083 254 E CA 0.606 57.038 56.400 0.054 0.000 0.873 254 E CB 0.687 30.416 29.700 0.049 0.000 0.897 254 E HN 0.263 nan 8.360 nan 0.000 0.514 255 A N 0.453 123.339 122.820 0.111 0.000 2.589 255 A HA 0.144 4.466 4.320 0.004 0.000 0.283 255 A C 1.559 179.281 177.584 0.230 0.000 1.187 255 A CA 0.080 52.260 52.037 0.238 0.000 0.957 255 A CB -0.117 18.991 19.000 0.180 0.000 1.175 255 A HN 0.182 nan 8.150 nan 0.000 0.532 256 S N -0.261 115.510 115.700 0.118 0.000 2.500 256 S HA -0.179 4.293 4.470 0.004 0.000 0.239 256 S C 1.267 175.915 174.600 0.081 0.000 0.989 256 S CA 1.538 59.794 58.200 0.094 0.000 0.951 256 S CB -0.287 62.949 63.200 0.060 0.000 0.759 256 S HN 0.507 nan 8.310 nan 0.000 0.523 257 D N 0.571 120.993 120.400 0.036 0.000 2.234 257 D HA -0.061 4.581 4.640 0.004 0.000 0.205 257 D C 0.983 177.237 176.300 -0.077 0.000 0.962 257 D CA 0.639 54.599 54.000 -0.067 0.000 0.855 257 D CB -0.374 40.318 40.800 -0.179 0.000 0.951 257 D HN 0.591 nan 8.370 nan 0.000 0.500 258 Y N -0.102 120.252 120.300 0.089 0.000 2.619 258 Y HA 0.130 4.683 4.550 0.004 0.000 0.308 258 Y C 1.574 177.546 175.900 0.119 0.000 1.192 258 Y CA 0.257 58.435 58.100 0.131 0.000 1.319 258 Y CB 0.038 38.614 38.460 0.194 0.000 1.030 258 Y HN 0.067 nan 8.280 nan 0.000 0.517 259 L N -0.848 120.495 121.223 0.200 0.000 2.513 259 L HA 0.059 4.401 4.340 0.004 0.000 0.222 259 L C 0.589 177.541 176.870 0.136 0.000 1.096 259 L CA 0.109 55.046 54.840 0.163 0.000 0.857 259 L CB 0.063 42.199 42.059 0.128 0.000 1.026 259 L HN -0.015 nan 8.230 nan 0.000 0.469 260 E N 1.506 121.764 120.200 0.097 0.000 2.299 260 E HA 0.038 4.390 4.350 0.004 0.000 0.272 260 E C 1.120 177.767 176.600 0.079 0.000 1.043 260 E CA 0.025 56.467 56.400 0.070 0.000 0.895 260 E CB 1.452 31.168 29.700 0.026 0.000 1.011 260 E HN 0.235 nan 8.360 nan 0.000 0.432 261 L N 2.602 123.873 121.223 0.081 0.000 1.997 261 L HA -0.293 4.050 4.340 0.004 0.000 0.216 261 L C 2.010 178.907 176.870 0.046 0.000 1.074 261 L CA 1.875 56.760 54.840 0.075 0.000 0.763 261 L CB -0.543 41.538 42.059 0.037 0.000 0.890 261 L HN 0.566 nan 8.230 nan 0.000 0.434 262 D N -1.358 119.050 120.400 0.014 0.000 2.182 262 D HA -0.177 4.465 4.640 0.004 0.000 0.201 262 D C 1.790 178.092 176.300 0.003 0.000 0.986 262 D CA 1.873 55.872 54.000 -0.001 0.000 0.847 262 D CB -0.551 40.239 40.800 -0.017 0.000 0.942 262 D HN 0.305 nan 8.370 nan 0.000 0.467 263 T N 1.007 115.566 114.554 0.008 0.000 2.812 263 T HA -0.017 4.335 4.350 0.004 0.000 0.264 263 T C 2.030 176.755 174.700 0.042 0.000 1.042 263 T CA 0.270 62.367 62.100 -0.004 0.000 1.140 263 T CB 0.079 68.919 68.868 -0.046 0.000 0.870 263 T HN 0.090 nan 8.240 nan 0.000 0.445 264 I N 1.570 122.194 120.570 0.090 0.000 2.252 264 I HA -0.085 4.087 4.170 0.004 0.000 0.245 264 I C 2.277 178.451 176.117 0.094 0.000 1.102 264 I CA 1.442 62.822 61.300 0.133 0.000 1.385 264 I CB -0.806 37.298 38.000 0.173 0.000 1.064 264 I HN 0.287 nan 8.210 nan 0.000 0.414 265 K N 0.483 120.924 120.400 0.069 0.000 2.097 265 K HA -0.182 4.140 4.320 0.004 0.000 0.206 265 K C 1.772 178.380 176.600 0.013 0.000 1.049 265 K CA 1.452 57.769 56.287 0.049 0.000 0.933 265 K CB -0.173 32.348 32.500 0.035 0.000 0.717 265 K HN 0.305 nan 8.250 nan 0.000 0.442 266 N N 0.819 119.515 118.700 -0.006 0.000 2.216 266 N HA -0.046 4.696 4.740 0.004 0.000 0.183 266 N C 1.696 177.155 175.510 -0.084 0.000 1.017 266 N CA 0.747 53.771 53.050 -0.044 0.000 0.861 266 N CB -0.031 38.428 38.487 -0.048 0.000 0.986 266 N HN 0.056 nan 8.380 nan 0.000 0.428 267 L N -0.379 120.816 121.223 -0.046 0.000 2.109 267 L HA -0.056 4.286 4.340 0.004 0.000 0.207 267 L C 1.919 178.762 176.870 -0.046 0.000 1.086 267 L CA 0.612 55.407 54.840 -0.075 0.000 0.760 267 L CB -0.340 41.775 42.059 0.094 0.000 0.910 267 L HN 0.038 nan 8.230 nan 0.000 0.437 268 V N 0.023 119.956 119.914 0.030 0.000 2.358 268 V HA -0.293 3.829 4.120 0.004 0.000 0.246 268 V C 2.545 178.645 176.094 0.010 0.000 1.047 268 V CA 1.760 64.096 62.300 0.059 0.000 1.035 268 V CB -0.454 31.415 31.823 0.076 0.000 0.658 268 V HN 0.398 nan 8.190 nan 0.000 0.452 269 K N 0.375 120.757 120.400 -0.029 0.000 2.057 269 K HA -0.229 4.093 4.320 0.004 0.000 0.207 269 K C 2.277 178.818 176.600 -0.099 0.000 1.049 269 K CA 1.725 57.983 56.287 -0.049 0.000 0.931 269 K CB -0.168 32.303 32.500 -0.048 0.000 0.714 269 K HN 0.376 nan 8.250 nan 0.000 0.440 270 K N -0.470 119.806 120.400 -0.206 0.000 2.283 270 K HA -0.152 4.170 4.320 0.004 0.000 0.202 270 K C 0.630 177.009 176.600 -0.368 0.000 1.048 270 K CA 1.344 57.419 56.287 -0.353 0.000 0.948 270 K CB 0.097 32.258 32.500 -0.565 0.000 0.742 270 K HN 0.300 nan 8.250 nan 0.000 0.458 271 Y N -0.409 119.874 120.300 -0.028 0.000 2.531 271 Y HA 0.119 4.671 4.550 0.004 0.000 0.249 271 Y C 1.054 176.936 175.900 -0.031 0.000 1.168 271 Y CA -0.397 57.682 58.100 -0.034 0.000 1.226 271 Y CB 1.140 39.568 38.460 -0.053 0.000 1.177 271 Y HN 0.137 nan 8.280 nan 0.000 0.527 272 S N -2.223 113.525 115.700 0.081 0.000 2.730 272 S HA 0.110 4.582 4.470 0.004 0.000 0.244 272 S C 1.290 175.895 174.600 0.008 0.000 1.022 272 S CA 0.272 58.497 58.200 0.043 0.000 1.014 272 S CB 0.159 63.375 63.200 0.027 0.000 0.963 272 S HN 0.342 nan 8.310 nan 0.000 0.540 273 Q N 0.224 120.026 119.800 0.002 0.000 2.488 273 Q HA 0.334 4.676 4.340 0.004 0.000 0.211 273 Q C 1.394 177.383 176.000 -0.017 0.000 0.967 273 Q CA 1.323 57.117 55.803 -0.015 0.000 0.926 273 Q CB -1.399 27.328 28.738 -0.020 0.000 0.992 273 Q HN 1.275 nan 8.270 nan 0.000 0.506 274 F N -0.547 119.399 119.950 -0.007 0.000 2.661 274 F HA 0.538 5.067 4.527 0.004 0.000 0.306 274 F C 0.479 176.261 175.800 -0.029 0.000 1.094 274 F CA -0.830 57.159 58.000 -0.018 0.000 1.254 274 F CB 0.344 39.341 39.000 -0.005 0.000 1.040 274 F HN 0.231 nan 8.300 nan 0.000 0.562 275 I N 1.498 122.055 120.570 -0.022 0.000 2.395 275 I HA 0.226 4.398 4.170 0.004 0.000 0.289 275 I C 1.009 177.064 176.117 -0.104 0.000 1.023 275 I CA -0.432 60.856 61.300 -0.019 0.000 1.350 275 I CB -0.006 38.017 38.000 0.038 0.000 1.409 275 I HN 0.345 nan 8.210 nan 0.000 0.507 276 N N 6.041 124.595 118.700 -0.243 0.000 2.421 276 N HA 0.174 4.916 4.740 0.004 0.000 0.201 276 N C -0.168 174.870 175.510 -0.788 0.000 1.198 276 N CA 0.301 53.051 53.050 -0.501 0.000 0.838 276 N CB -0.217 37.899 38.487 -0.618 0.000 1.011 276 N HN 0.386 nan 8.380 nan 0.000 0.463 277 F N -0.794 119.126 119.950 -0.050 0.000 2.588 277 F HA 0.555 5.084 4.527 0.003 0.000 0.314 277 F C -2.312 173.429 175.800 -0.097 0.000 1.069 277 F CA -2.894 55.071 58.000 -0.058 0.000 0.931 277 F CB 2.359 41.328 39.000 -0.052 0.000 1.260 277 F HN -0.186 nan 8.300 nan 0.000 0.465 278 P HA 0.299 nan 4.420 nan 0.000 0.276 278 P C -0.751 176.334 177.300 -0.359 0.000 1.235 278 P CA 0.226 63.217 63.100 -0.181 0.000 0.772 278 P CB 1.199 32.818 31.700 -0.136 0.000 0.871 279 I N 4.515 124.821 120.570 -0.440 0.000 2.382 279 I HA 0.272 4.444 4.170 0.004 0.000 0.285 279 I C -0.143 175.736 176.117 -0.396 0.000 1.007 279 I CA -0.883 60.224 61.300 -0.322 0.000 1.142 279 I CB 0.739 38.682 38.000 -0.095 0.000 1.289 279 I HN 0.275 nan 8.210 nan 0.000 0.453 280 Y N 5.184 125.561 120.300 0.129 0.000 2.453 280 Y HA 0.632 5.184 4.550 0.003 0.000 0.326 280 Y C 0.103 176.262 175.900 0.433 0.000 1.186 280 Y CA -1.011 57.258 58.100 0.282 0.000 1.200 280 Y CB 1.533 40.170 38.460 0.295 0.000 1.247 280 Y HN 0.111 nan 8.280 nan 0.000 0.482 281 V N 1.671 121.990 119.914 0.676 0.000 2.509 281 V HA 0.041 4.163 4.120 0.004 0.000 0.289 281 V C -0.873 175.514 176.094 0.489 0.000 1.026 281 V CA -1.354 61.268 62.300 0.537 0.000 0.872 281 V CB 1.262 33.268 31.823 0.306 0.000 1.017 281 V HN 0.878 nan 8.190 nan 0.000 0.436 282 W N 4.996 126.360 121.300 0.108 0.000 2.611 282 W HA 0.110 4.773 4.660 0.004 0.000 0.346 282 W C -0.128 176.410 176.519 0.032 0.000 1.365 282 W CA 0.931 58.105 57.345 -0.284 0.000 1.313 282 W CB 0.606 29.790 29.460 -0.460 0.000 1.351 282 W HN 0.560 nan 8.180 nan 0.000 0.576 283 S N 3.016 118.541 115.700 -0.293 0.000 2.638 283 S HA 0.492 4.964 4.470 0.004 0.000 0.302 283 S C -0.452 173.738 174.600 -0.683 0.000 1.096 283 S CA -0.713 57.293 58.200 -0.324 0.000 0.953 283 S CB 2.089 65.181 63.200 -0.180 0.000 1.107 283 S HN 0.442 nan 8.310 nan 0.000 0.503 284 S N 0.072 115.259 115.700 -0.855 0.000 2.482 284 S HA 0.775 5.247 4.470 0.004 0.000 0.303 284 S C 0.410 174.613 174.600 -0.663 0.000 1.091 284 S CA -0.478 56.989 58.200 -1.222 0.000 1.057 284 S CB 1.553 63.623 63.200 -1.883 0.000 1.031 284 S HN 0.783 nan 8.310 nan 0.000 0.485 285 K N 1.685 121.756 120.400 -0.548 0.000 2.107 285 K HA 0.539 4.861 4.320 0.004 0.000 0.211 285 K C 1.002 177.438 176.600 -0.274 0.000 1.024 285 K CA 1.233 57.324 56.287 -0.326 0.000 0.953 285 K CB -1.694 30.659 32.500 -0.245 0.000 0.831 285 K HN 1.199 nan 8.250 nan 0.000 0.454 328 K N 0.925 121.316 120.400 -0.015 0.000 2.274 328 K HA 0.885 5.207 4.320 0.004 0.000 0.262 328 K C 0.006 176.584 176.600 -0.037 0.000 0.961 328 K CA -0.130 56.149 56.287 -0.012 0.000 0.833 328 K CB 1.422 33.912 32.500 -0.016 0.000 1.102 328 K HN 0.721 nan 8.250 nan 0.000 0.436 329 T N 1.229 115.773 114.554 -0.016 0.000 2.824 329 T HA 0.568 4.920 4.350 0.004 0.000 0.282 329 T C -0.782 173.883 174.700 -0.059 0.000 0.993 329 T CA -0.599 61.452 62.100 -0.081 0.000 0.967 329 T CB 1.382 70.236 68.868 -0.023 0.000 0.960 329 T HN 0.397 nan 8.240 nan 0.000 0.441 330 V N 2.992 122.779 119.914 -0.212 0.000 2.487 330 V HA 0.530 4.653 4.120 0.004 0.000 0.298 330 V C -1.181 174.691 176.094 -0.370 0.000 1.028 330 V CA -1.073 61.137 62.300 -0.150 0.000 0.860 330 V CB 1.363 33.111 31.823 -0.125 0.000 0.991 330 V HN 0.855 nan 8.190 nan 0.000 0.427 331 W N 2.516 123.598 121.300 -0.363 0.000 2.520 331 W HA 0.760 5.422 4.660 0.003 0.000 0.323 331 W C -0.183 175.742 176.519 -0.990 0.000 1.062 331 W CA -0.195 56.686 57.345 -0.772 0.000 1.215 331 W CB 1.543 30.482 29.460 -0.869 0.000 1.340 331 W HN 0.593 nan 8.180 nan 0.000 0.516 332 D N 0.467 120.278 120.400 -0.982 0.000 2.685 332 D HA 0.214 4.856 4.640 0.004 0.000 0.236 332 D C -1.655 174.434 176.300 -0.352 0.000 1.233 332 D CA -0.873 52.740 54.000 -0.646 0.000 0.760 332 D CB 0.932 41.628 40.800 -0.173 0.000 1.410 332 D HN 0.246 nan 8.370 nan 0.000 0.439 333 W N 1.730 123.141 121.300 0.185 0.000 2.295 333 W HA 0.221 4.883 4.660 0.004 0.000 0.335 333 W C 0.796 177.432 176.519 0.195 0.000 1.351 333 W CA 0.033 57.534 57.345 0.260 0.000 1.273 333 W CB 0.361 29.877 29.460 0.093 0.000 1.214 333 W HN 0.191 nan 8.180 nan 0.000 0.563 334 E N 3.641 124.141 120.200 0.500 0.000 2.155 334 E HA 0.220 4.572 4.350 0.004 0.000 0.264 334 E C -1.127 175.723 176.600 0.417 0.000 0.886 334 E CA -1.228 55.379 56.400 0.345 0.000 0.752 334 E CB 1.002 30.802 29.700 0.166 0.000 1.133 334 E HN 0.378 nan 8.360 nan 0.000 0.414 335 L N 5.184 126.639 121.223 0.386 0.000 2.499 335 L HA 0.014 4.356 4.340 0.004 0.000 0.273 335 L C 0.475 177.367 176.870 0.037 0.000 1.195 335 L CA 0.670 55.597 54.840 0.144 0.000 0.882 335 L CB 0.553 42.706 42.059 0.157 0.000 1.133 335 L HN 0.798 nan 8.230 nan 0.000 0.483 336 M N 2.868 122.438 119.600 -0.051 0.000 2.421 336 M HA 0.196 4.678 4.480 0.004 0.000 0.258 336 M C -0.027 176.251 176.300 -0.037 0.000 1.122 336 M CA 0.202 55.492 55.300 -0.018 0.000 1.078 336 M CB -0.802 31.800 32.600 0.002 0.000 1.380 336 M HN 0.804 nan 8.290 nan 0.000 0.499 337 N N 0.000 118.660 118.700 -0.067 0.000 1.763 337 N HA 0.000 4.742 4.740 0.004 0.000 0.220 337 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 337 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667