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 2aej_1_B DATA FIRST_RESID 116 DATA SEQUENCE RHVVICGWSE STLECLRELR GSEVFVLAED ENVRKKVLRS GANFVHGDPT DATA SEQUENCE RVSDLEKANV RGARAVIVDL ESDSETIHCI LGIRKIDESV RIIAEAERYE DATA SEQUENCE NIEQLRMAGA DQVISPFVIS GRLMSRSIDD GYEAMFVQDV LAEESTRRMV DATA SEQUENCE EVPIPEGSKL EGVSVLDADI HDVTGVIIIG VGRGDELIID PPRDYSFRAG DATA SEQUENCE DIILGIGKPE EIERLKNYIS 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.393 176.300 0.155 0.000 0.893 116 R CA 0.000 56.188 56.100 0.147 0.000 0.921 116 R CB 0.000 30.357 30.300 0.095 0.000 0.687 117 H N 0.343 119.480 119.070 0.112 0.000 2.889 117 H HA 0.443 5.012 4.556 0.021 0.000 0.383 117 H C -0.626 174.785 175.328 0.139 0.000 1.433 117 H CA -0.108 56.047 56.048 0.177 0.000 1.461 117 H CB 0.369 30.347 29.762 0.361 0.000 1.475 117 H HN 0.307 nan 8.280 nan 0.000 0.611 118 V N 1.012 121.015 119.914 0.149 0.000 2.760 118 V HA 0.261 4.394 4.120 0.021 0.000 0.309 118 V C -0.258 175.942 176.094 0.176 0.000 1.077 118 V CA -0.951 61.376 62.300 0.046 0.000 0.910 118 V CB 2.144 34.004 31.823 0.062 0.000 1.008 118 V HN 0.660 nan 8.190 nan 0.000 0.424 119 V N 5.439 125.412 119.914 0.098 0.000 2.513 119 V HA 0.558 4.691 4.120 0.021 0.000 0.299 119 V C -0.323 175.842 176.094 0.119 0.000 1.035 119 V CA -0.476 61.919 62.300 0.159 0.000 0.889 119 V CB 1.883 33.763 31.823 0.096 0.000 0.988 119 V HN 0.656 nan 8.190 nan 0.000 0.440 120 I N 3.517 124.179 120.570 0.153 0.000 2.389 120 I HA 0.389 4.572 4.170 0.021 0.000 0.288 120 I C -0.643 175.562 176.117 0.146 0.000 0.999 120 I CA -0.201 61.183 61.300 0.140 0.000 1.129 120 I CB 1.624 39.730 38.000 0.178 0.000 1.288 120 I HN 0.534 nan 8.210 nan 0.000 0.444 121 C N 5.405 124.773 119.300 0.114 0.000 2.273 121 C HA 0.844 5.317 4.460 0.021 0.000 0.328 121 C C 0.702 175.772 174.990 0.133 0.000 1.275 121 C CA -0.318 58.765 59.018 0.109 0.000 1.704 121 C CB -0.162 27.622 27.740 0.073 0.000 2.326 121 C HN 1.077 nan 8.230 nan 0.000 0.517 122 G N 3.064 111.972 108.800 0.180 0.000 2.663 122 G HA2 -0.027 3.946 3.960 0.021 0.000 0.686 122 G HA3 -0.027 3.946 3.960 0.021 0.000 0.686 122 G C -1.108 174.000 174.900 0.346 0.000 1.246 122 G CA -0.584 44.646 45.100 0.217 0.000 0.795 122 G HN 0.924 nan 8.290 nan 0.000 0.627 123 W N 2.208 123.564 121.300 0.094 0.000 2.739 123 W HA 0.685 5.353 4.660 0.014 0.000 0.331 123 W C 0.267 176.825 176.519 0.065 0.000 1.049 123 W CA -0.039 57.359 57.345 0.090 0.000 1.234 123 W CB 2.146 31.673 29.460 0.111 0.000 1.404 123 W HN 1.623 nan 8.180 nan 0.000 0.477 124 S N 2.583 117.891 115.700 -0.653 0.000 2.683 124 S HA 0.215 4.698 4.470 0.021 0.000 0.269 124 S C 0.162 174.399 174.600 -0.607 0.000 1.165 124 S CA -0.647 57.272 58.200 -0.468 0.000 0.840 124 S CB 1.962 65.046 63.200 -0.193 0.000 1.169 124 S HN 0.498 nan 8.310 nan 0.000 0.490 125 E N 1.242 121.240 120.200 -0.337 0.000 2.106 125 E HA -0.005 4.358 4.350 0.021 0.000 0.192 125 E C 1.964 178.412 176.600 -0.253 0.000 0.984 125 E CA 1.445 57.681 56.400 -0.273 0.000 0.806 125 E CB -0.556 29.056 29.700 -0.147 0.000 0.750 125 E HN 0.539 nan 8.360 nan 0.000 0.458 126 S N 0.627 116.197 115.700 -0.217 0.000 2.356 126 S HA -0.135 4.347 4.470 0.021 0.000 0.223 126 S C 2.229 176.718 174.600 -0.184 0.000 1.032 126 S CA 1.950 60.045 58.200 -0.175 0.000 1.005 126 S CB -0.428 62.683 63.200 -0.148 0.000 0.867 126 S HN 0.554 nan 8.310 nan 0.000 0.449 127 T N 0.664 115.076 114.554 -0.236 0.000 2.915 127 T HA 0.026 4.389 4.350 0.021 0.000 0.269 127 T C 1.733 176.279 174.700 -0.257 0.000 1.071 127 T CA 0.843 62.827 62.100 -0.194 0.000 1.132 127 T CB -0.405 68.386 68.868 -0.128 0.000 0.878 127 T HN 0.193 nan 8.240 nan 0.000 0.479 128 L N 1.739 122.681 121.223 -0.468 0.000 2.027 128 L HA 0.113 4.466 4.340 0.021 0.000 0.206 128 L C 2.562 179.348 176.870 -0.140 0.000 1.074 128 L CA 2.155 56.769 54.840 -0.377 0.000 0.745 128 L CB -1.053 40.732 42.059 -0.456 0.000 0.898 128 L HN 0.284 nan 8.230 nan 0.000 0.433 129 E N -0.931 119.186 120.200 -0.139 0.000 2.077 129 E HA -0.249 4.114 4.350 0.021 0.000 0.193 129 E C 2.361 178.928 176.600 -0.054 0.000 0.989 129 E CA 1.654 58.006 56.400 -0.080 0.000 0.800 129 E CB -0.898 28.751 29.700 -0.085 0.000 0.746 129 E HN 0.627 nan 8.360 nan 0.000 0.452 130 C N -0.099 119.164 119.300 -0.061 0.000 2.413 130 C HA -0.053 4.420 4.460 0.021 0.000 0.276 130 C C 2.594 177.586 174.990 0.002 0.000 1.236 130 C CA 1.056 60.057 59.018 -0.029 0.000 1.735 130 C CB -1.354 26.370 27.740 -0.026 0.000 2.031 130 C HN 0.659 nan 8.230 nan 0.000 0.474 131 L N 0.570 121.805 121.223 0.020 0.000 2.043 131 L HA -0.191 4.162 4.340 0.021 0.000 0.212 131 L C 3.040 179.938 176.870 0.048 0.000 1.075 131 L CA 1.853 56.733 54.840 0.068 0.000 0.752 131 L CB -0.548 41.597 42.059 0.145 0.000 0.891 131 L HN 0.421 nan 8.230 nan 0.000 0.432 132 R N -0.558 119.959 120.500 0.028 0.000 2.081 132 R HA -0.149 4.204 4.340 0.021 0.000 0.235 132 R C 1.978 178.284 176.300 0.010 0.000 1.131 132 R CA 1.271 57.383 56.100 0.020 0.000 0.960 132 R CB -0.246 30.058 30.300 0.007 0.000 0.856 132 R HN 0.396 nan 8.270 nan 0.000 0.436 133 E N 0.588 120.789 120.200 0.002 0.000 2.347 133 E HA -0.078 4.284 4.350 0.021 0.000 0.196 133 E C 1.334 177.937 176.600 0.006 0.000 1.008 133 E CA 0.744 57.142 56.400 -0.002 0.000 0.852 133 E CB 0.193 29.886 29.700 -0.012 0.000 0.783 133 E HN 0.384 nan 8.360 nan 0.000 0.505 134 L N 1.597 122.829 121.223 0.015 0.000 2.741 134 L HA 0.167 4.520 4.340 0.021 0.000 0.237 134 L C 0.620 177.504 176.870 0.022 0.000 1.178 134 L CA -0.385 54.468 54.840 0.021 0.000 0.973 134 L CB -0.081 41.997 42.059 0.032 0.000 1.255 134 L HN -0.059 nan 8.230 nan 0.000 0.498 135 R N 0.341 120.852 120.500 0.018 0.000 2.537 135 R HA 0.234 4.587 4.340 0.021 0.000 0.281 135 R C 0.899 177.207 176.300 0.012 0.000 0.988 135 R CA 0.789 56.898 56.100 0.016 0.000 1.077 135 R CB -0.064 30.244 30.300 0.012 0.000 0.932 135 R HN 0.209 nan 8.270 nan 0.000 0.409 136 G N 1.606 110.412 108.800 0.010 0.000 2.157 136 G HA2 -0.303 3.670 3.960 0.021 0.000 0.239 136 G HA3 -0.303 3.670 3.960 0.021 0.000 0.239 136 G C -0.135 174.773 174.900 0.014 0.000 0.982 136 G CA 0.144 45.250 45.100 0.009 0.000 0.650 136 G HN 1.092 nan 8.290 nan 0.000 0.527 137 S N -0.922 114.789 115.700 0.018 0.000 2.566 137 S HA 0.696 5.179 4.470 0.021 0.000 0.298 137 S C -0.393 174.223 174.600 0.027 0.000 1.083 137 S CA -0.308 57.910 58.200 0.030 0.000 0.978 137 S CB 2.598 65.821 63.200 0.039 0.000 1.073 137 S HN 0.478 nan 8.310 nan 0.000 0.491 138 E N 1.290 121.520 120.200 0.049 0.000 2.265 138 E HA 0.432 4.795 4.350 0.021 0.000 0.272 138 E C -1.267 175.378 176.600 0.076 0.000 1.067 138 E CA -0.329 56.089 56.400 0.030 0.000 0.900 138 E CB 0.427 30.191 29.700 0.107 0.000 1.017 138 E HN 0.507 nan 8.360 nan 0.000 0.431 139 V N 5.800 125.679 119.914 -0.059 0.000 2.709 139 V HA 0.387 4.519 4.120 0.021 0.000 0.308 139 V C -0.993 175.022 176.094 -0.132 0.000 1.062 139 V CA -0.754 61.569 62.300 0.038 0.000 0.901 139 V CB 1.434 33.294 31.823 0.062 0.000 1.003 139 V HN 0.533 nan 8.190 nan 0.000 0.425 140 F N 3.126 123.145 119.950 0.116 0.000 2.426 140 F HA 0.620 5.159 4.527 0.020 0.000 0.348 140 F C 0.046 175.896 175.800 0.083 0.000 1.124 140 F CA -0.820 57.231 58.000 0.085 0.000 1.008 140 F CB 1.929 40.979 39.000 0.082 0.000 1.139 140 F HN 0.144 nan 8.300 nan 0.000 0.452 141 V N 5.334 125.368 119.914 0.202 0.000 2.347 141 V HA 0.364 4.497 4.120 0.021 0.000 0.280 141 V C -0.645 175.474 176.094 0.042 0.000 1.021 141 V CA -0.672 61.746 62.300 0.195 0.000 0.847 141 V CB 1.501 33.491 31.823 0.278 0.000 0.990 141 V HN 0.516 nan 8.190 nan 0.000 0.444 142 L N 5.670 126.922 121.223 0.049 0.000 2.287 142 L HA 0.936 5.289 4.340 0.021 0.000 0.287 142 L C -0.043 176.841 176.870 0.022 0.000 1.022 142 L CA 0.097 54.896 54.840 -0.069 0.000 0.814 142 L CB 0.982 43.028 42.059 -0.021 0.000 1.217 142 L HN 0.790 nan 8.230 nan 0.000 0.420 143 A N 3.720 126.533 122.820 -0.012 0.000 2.604 143 A HA 0.474 4.807 4.320 0.021 0.000 0.295 143 A C 0.223 177.949 177.584 0.236 0.000 1.067 143 A CA -0.504 51.640 52.037 0.177 0.000 0.683 143 A CB 0.937 20.140 19.000 0.337 0.000 1.281 143 A HN 0.751 nan 8.150 nan 0.000 0.407 144 E N 0.094 120.422 120.200 0.213 0.000 2.347 144 E HA -0.089 4.274 4.350 0.021 0.000 0.196 144 E C -0.507 176.335 176.600 0.403 0.000 1.008 144 E CA 0.585 57.114 56.400 0.215 0.000 0.852 144 E CB 0.280 30.050 29.700 0.116 0.000 0.783 144 E HN 0.546 nan 8.360 nan 0.000 0.505 145 D N 0.692 121.296 120.400 0.339 0.000 2.329 145 D HA 0.045 4.698 4.640 0.021 0.000 0.232 145 D C 0.447 176.764 176.300 0.029 0.000 1.088 145 D CA -0.091 54.026 54.000 0.196 0.000 0.835 145 D CB 1.032 41.894 40.800 0.102 0.000 1.078 145 D HN -0.093 nan 8.370 nan 0.000 0.495 146 E N 2.297 122.379 120.200 -0.197 0.000 2.209 146 E HA -0.188 4.175 4.350 0.021 0.000 0.196 146 E C 1.188 177.512 176.600 -0.460 0.000 0.993 146 E CA 0.577 56.699 56.400 -0.463 0.000 0.819 146 E CB 0.237 29.663 29.700 -0.456 0.000 0.745 146 E HN 0.493 nan 8.360 nan 0.000 0.477 147 N N 0.510 119.035 118.700 -0.291 0.000 2.137 147 N HA -0.155 4.598 4.740 0.021 0.000 0.190 147 N C 1.912 177.173 175.510 -0.415 0.000 1.017 147 N CA 1.038 53.927 53.050 -0.267 0.000 0.859 147 N CB -0.202 38.202 38.487 -0.138 0.000 1.002 147 N HN 0.062 nan 8.380 nan 0.000 0.428 148 V N 1.803 121.389 119.914 -0.548 0.000 2.568 148 V HA -0.237 3.896 4.120 0.021 0.000 0.253 148 V C 2.522 177.946 176.094 -1.116 0.000 1.072 148 V CA 1.308 63.088 62.300 -0.868 0.000 1.084 148 V CB -0.611 30.690 31.823 -0.869 0.000 0.676 148 V HN 0.326 nan 8.190 nan 0.000 0.469 149 R N 1.078 120.734 120.500 -1.406 0.000 2.154 149 R HA -0.321 4.032 4.340 0.021 0.000 0.236 149 R C 2.503 178.433 176.300 -0.617 0.000 1.121 149 R CA 3.172 58.501 56.100 -1.285 0.000 0.915 149 R CB -0.576 29.194 30.300 -0.883 0.000 0.856 149 R HN 0.468 nan 8.270 nan 0.000 0.431 150 K N 0.126 120.269 120.400 -0.428 0.000 2.001 150 K HA -0.224 4.108 4.320 0.021 0.000 0.214 150 K C 2.513 178.980 176.600 -0.222 0.000 1.050 150 K CA 2.866 59.000 56.287 -0.254 0.000 0.934 150 K CB -1.765 30.622 32.500 -0.188 0.000 0.718 150 K HN 0.611 nan 8.250 nan 0.000 0.443 151 K N 0.476 120.730 120.400 -0.242 0.000 2.218 151 K HA 0.008 4.341 4.320 0.021 0.000 0.205 151 K C 2.445 178.967 176.600 -0.131 0.000 1.046 151 K CA 1.901 58.110 56.287 -0.130 0.000 0.933 151 K CB -0.969 31.495 32.500 -0.061 0.000 0.728 151 K HN 0.357 nan 8.250 nan 0.000 0.454 152 V N 0.190 119.903 119.914 -0.334 0.000 2.426 152 V HA -0.059 4.073 4.120 0.021 0.000 0.242 152 V C 2.314 178.355 176.094 -0.089 0.000 1.036 152 V CA 0.669 62.829 62.300 -0.233 0.000 1.044 152 V CB -0.130 31.482 31.823 -0.353 0.000 0.688 152 V HN 0.445 nan 8.190 nan 0.000 0.462 153 L N 0.495 121.645 121.223 -0.121 0.000 2.129 153 L HA -0.167 4.185 4.340 0.021 0.000 0.212 153 L C 2.615 179.458 176.870 -0.044 0.000 1.087 153 L CA 1.934 56.733 54.840 -0.069 0.000 0.757 153 L CB -1.188 40.823 42.059 -0.081 0.000 0.896 153 L HN 0.378 nan 8.230 nan 0.000 0.434 154 R N -1.002 119.472 120.500 -0.043 0.000 2.064 154 R HA -0.090 4.263 4.340 0.021 0.000 0.228 154 R C 2.058 178.362 176.300 0.006 0.000 1.144 154 R CA 1.534 57.623 56.100 -0.017 0.000 0.932 154 R CB -0.682 29.612 30.300 -0.011 0.000 0.833 154 R HN 0.213 nan 8.270 nan 0.000 0.429 155 S N -0.167 115.553 115.700 0.033 0.000 2.559 155 S HA -0.056 4.426 4.470 0.021 0.000 0.250 155 S C 1.201 175.824 174.600 0.039 0.000 0.977 155 S CA 1.030 59.265 58.200 0.059 0.000 0.958 155 S CB -0.185 63.091 63.200 0.127 0.000 0.751 155 S HN 0.750 nan 8.310 nan 0.000 0.534 156 G N 0.258 109.066 108.800 0.013 0.000 2.132 156 G HA2 -0.065 3.908 3.960 0.021 0.000 0.228 156 G HA3 -0.065 3.908 3.960 0.021 0.000 0.228 156 G C -0.068 174.822 174.900 -0.017 0.000 1.000 156 G CA -0.070 45.027 45.100 -0.004 0.000 0.693 156 G HN 0.893 nan 8.290 nan 0.000 0.515 157 A N -0.269 122.546 122.820 -0.008 0.000 2.337 157 A HA 0.774 5.107 4.320 0.021 0.000 0.331 157 A C 0.021 177.568 177.584 -0.063 0.000 1.137 157 A CA -0.732 51.289 52.037 -0.028 0.000 0.807 157 A CB 0.823 19.857 19.000 0.057 0.000 1.250 157 A HN 0.263 nan 8.150 nan 0.000 0.468 158 N N 1.020 119.616 118.700 -0.173 0.000 2.444 158 N HA 0.302 5.055 4.740 0.021 0.000 0.271 158 N C -1.310 174.202 175.510 0.003 0.000 1.069 158 N CA 0.180 53.126 53.050 -0.175 0.000 0.965 158 N CB 1.167 39.347 38.487 -0.512 0.000 1.092 158 N HN 0.560 nan 8.380 nan 0.000 0.476 159 F N 2.367 122.272 119.950 -0.075 0.000 2.394 159 F HA 0.366 4.903 4.527 0.017 0.000 0.340 159 F C -0.390 175.436 175.800 0.045 0.000 1.105 159 F CA -0.700 57.279 58.000 -0.036 0.000 1.124 159 F CB 0.895 39.833 39.000 -0.103 0.000 1.145 159 F HN 0.106 nan 8.300 nan 0.000 0.505 160 V N 5.656 125.087 119.914 -0.805 0.000 2.409 160 V HA 0.150 4.282 4.120 0.021 0.000 0.290 160 V C -0.884 174.683 176.094 -0.880 0.000 1.017 160 V CA -0.817 61.161 62.300 -0.536 0.000 0.841 160 V CB 0.845 32.556 31.823 -0.186 0.000 1.003 160 V HN 0.690 nan 8.190 nan 0.000 0.426 161 H N 3.567 122.229 119.070 -0.679 0.000 3.015 161 H HA 0.661 5.228 4.556 0.018 0.000 0.268 161 H C 0.304 175.530 175.328 -0.170 0.000 1.113 161 H CA 0.805 56.649 56.048 -0.341 0.000 1.479 161 H CB 0.542 30.338 29.762 0.057 0.000 1.493 161 H HN 0.931 nan 8.280 nan 0.000 0.486 162 G N 3.279 111.943 108.800 -0.225 0.000 2.495 162 G HA2 0.171 4.144 3.960 0.021 0.000 0.294 162 G HA3 0.171 4.144 3.960 0.021 0.000 0.294 162 G C -1.601 173.229 174.900 -0.116 0.000 1.397 162 G CA -0.871 44.103 45.100 -0.210 0.000 0.790 162 G HN 0.505 nan 8.290 nan 0.000 0.486 163 D N 0.097 120.443 120.400 -0.090 0.000 2.359 163 D HA 0.482 5.135 4.640 0.021 0.000 0.230 163 D C -1.483 174.803 176.300 -0.022 0.000 1.118 163 D CA -2.192 51.783 54.000 -0.043 0.000 0.844 163 D CB 2.172 42.942 40.800 -0.049 0.000 1.059 163 D HN -0.066 nan 8.370 nan 0.000 0.493 164 P HA -0.081 nan 4.420 nan 0.000 0.225 164 P C 1.056 178.369 177.300 0.023 0.000 1.148 164 P CA 1.170 64.282 63.100 0.020 0.000 0.779 164 P CB 0.190 31.919 31.700 0.048 0.000 0.780 165 T N -4.640 109.925 114.554 0.018 0.000 3.100 165 T HA 0.057 4.420 4.350 0.021 0.000 0.253 165 T C 0.868 175.565 174.700 -0.005 0.000 1.118 165 T CA -0.158 61.955 62.100 0.021 0.000 1.058 165 T CB -0.231 68.638 68.868 0.003 0.000 0.953 165 T HN -0.029 nan 8.240 nan 0.000 0.515 166 R N 1.797 122.287 120.500 -0.017 0.000 2.229 166 R HA 0.424 4.776 4.340 0.021 0.000 0.328 166 R C 1.516 177.804 176.300 -0.021 0.000 1.009 166 R CA -0.326 55.759 56.100 -0.026 0.000 0.864 166 R CB 1.157 31.434 30.300 -0.038 0.000 1.085 166 R HN 0.130 nan 8.270 nan 0.000 0.453 167 V N 1.430 121.334 119.914 -0.016 0.000 2.380 167 V HA -0.272 3.861 4.120 0.021 0.000 0.251 167 V C 1.985 178.065 176.094 -0.023 0.000 1.063 167 V CA 2.051 64.343 62.300 -0.015 0.000 1.055 167 V CB -0.996 30.820 31.823 -0.011 0.000 0.657 167 V HN 0.838 nan 8.190 nan 0.000 0.455 168 S N 0.755 116.439 115.700 -0.028 0.000 2.368 168 S HA -0.255 4.227 4.470 0.021 0.000 0.225 168 S C 1.648 176.224 174.600 -0.041 0.000 1.030 168 S CA 1.613 59.793 58.200 -0.033 0.000 0.999 168 S CB -0.826 62.354 63.200 -0.033 0.000 0.844 168 S HN 0.606 nan 8.310 nan 0.000 0.459 169 D N 1.788 122.161 120.400 -0.045 0.000 2.178 169 D HA 0.070 4.723 4.640 0.021 0.000 0.202 169 D C 1.958 178.228 176.300 -0.051 0.000 0.974 169 D CA 0.677 54.643 54.000 -0.056 0.000 0.841 169 D CB -0.438 40.322 40.800 -0.066 0.000 0.953 169 D HN 0.362 nan 8.370 nan 0.000 0.478 170 L N 0.769 121.970 121.223 -0.037 0.000 2.046 170 L HA -0.164 4.189 4.340 0.021 0.000 0.208 170 L C 2.295 179.139 176.870 -0.044 0.000 1.077 170 L CA 1.234 56.055 54.840 -0.031 0.000 0.747 170 L CB -0.316 41.733 42.059 -0.017 0.000 0.896 170 L HN 0.020 nan 8.230 nan 0.000 0.432 171 E N 0.028 120.202 120.200 -0.044 0.000 2.077 171 E HA -0.283 4.080 4.350 0.021 0.000 0.193 171 E C 2.093 178.649 176.600 -0.074 0.000 0.989 171 E CA 1.093 57.462 56.400 -0.052 0.000 0.800 171 E CB -0.108 29.567 29.700 -0.042 0.000 0.746 171 E HN 0.330 nan 8.360 nan 0.000 0.452 172 K N 0.852 121.211 120.400 -0.067 0.000 2.211 172 K HA -0.117 4.215 4.320 0.021 0.000 0.204 172 K C 1.724 178.265 176.600 -0.098 0.000 1.047 172 K CA 1.181 57.424 56.287 -0.073 0.000 0.935 172 K CB -0.022 32.441 32.500 -0.061 0.000 0.728 172 K HN 0.088 nan 8.250 nan 0.000 0.452 173 A N 1.008 123.768 122.820 -0.100 0.000 2.251 173 A HA 0.051 4.383 4.320 0.021 0.000 0.209 173 A C -0.262 177.162 177.584 -0.267 0.000 1.187 173 A CA 0.159 52.125 52.037 -0.118 0.000 0.823 173 A CB -0.116 18.860 19.000 -0.039 0.000 0.846 173 A HN 0.572 nan 8.150 nan 0.000 0.486 174 N N -1.030 117.527 118.700 -0.238 0.000 2.780 174 N HA -0.144 4.609 4.740 0.021 0.000 0.247 174 N C 0.714 176.206 175.510 -0.030 0.000 1.076 174 N CA 0.789 53.698 53.050 -0.235 0.000 0.688 174 N CB -1.828 36.289 38.487 -0.616 0.000 0.957 174 N HN 0.248 nan 8.380 nan 0.000 0.551 175 V N 0.031 119.923 119.914 -0.036 0.000 2.323 175 V HA -0.136 3.996 4.120 0.021 0.000 0.244 175 V C 1.652 177.737 176.094 -0.015 0.000 1.041 175 V CA 1.409 63.698 62.300 -0.019 0.000 1.025 175 V CB -0.149 31.661 31.823 -0.022 0.000 0.656 175 V HN 0.450 nan 8.190 nan 0.000 0.451 176 R N 0.180 120.673 120.500 -0.011 0.000 2.502 176 R HA 0.261 4.614 4.340 0.021 0.000 0.292 176 R C 1.227 177.537 176.300 0.016 0.000 0.998 176 R CA 1.015 57.111 56.100 -0.007 0.000 1.056 176 R CB -0.012 30.281 30.300 -0.011 0.000 0.939 176 R HN 0.533 nan 8.270 nan 0.000 0.411 177 G N 2.256 111.057 108.800 0.002 0.000 2.241 177 G HA2 -0.333 3.639 3.960 0.021 0.000 0.244 177 G HA3 -0.333 3.639 3.960 0.021 0.000 0.244 177 G C 0.229 175.108 174.900 -0.036 0.000 0.998 177 G CA 0.056 45.169 45.100 0.022 0.000 0.621 177 G HN 0.976 nan 8.290 nan 0.000 0.519 178 A N 0.267 122.986 122.820 -0.169 0.000 2.507 178 A HA 0.560 4.892 4.320 0.021 0.000 0.235 178 A C 1.458 178.873 177.584 -0.282 0.000 1.070 178 A CA 1.411 53.122 52.037 -0.544 0.000 0.768 178 A CB 0.081 18.818 19.000 -0.438 0.000 1.011 178 A HN 0.741 nan 8.150 nan 0.000 0.502 179 R N 0.488 120.818 120.500 -0.282 0.000 2.115 179 R HA 0.204 4.557 4.340 0.021 0.000 0.226 179 R C 0.411 176.659 176.300 -0.087 0.000 1.100 179 R CA 1.444 57.471 56.100 -0.122 0.000 0.980 179 R CB -0.115 30.140 30.300 -0.075 0.000 0.875 179 R HN 1.082 nan 8.270 nan 0.000 0.445 180 A N -0.721 122.039 122.820 -0.100 0.000 2.590 180 A HA 0.477 4.810 4.320 0.021 0.000 0.294 180 A C -1.698 175.858 177.584 -0.047 0.000 1.046 180 A CA -0.731 51.273 52.037 -0.055 0.000 0.684 180 A CB 1.758 20.741 19.000 -0.029 0.000 1.279 180 A HN -0.029 nan 8.150 nan 0.000 0.415 181 V N 2.056 121.955 119.914 -0.024 0.000 2.444 181 V HA 0.470 4.603 4.120 0.021 0.000 0.294 181 V C -0.433 175.667 176.094 0.009 0.000 1.022 181 V CA -0.207 62.091 62.300 -0.004 0.000 0.850 181 V CB 1.415 33.235 31.823 -0.006 0.000 0.992 181 V HN 0.692 nan 8.190 nan 0.000 0.426 182 I N 4.995 125.581 120.570 0.026 0.000 2.336 182 I HA 0.481 4.663 4.170 0.021 0.000 0.292 182 I C -0.583 175.556 176.117 0.037 0.000 0.991 182 I CA -0.632 60.683 61.300 0.025 0.000 1.227 182 I CB 1.817 39.835 38.000 0.029 0.000 1.366 182 I HN 0.289 nan 8.210 nan 0.000 0.466 183 V N 5.059 124.989 119.914 0.027 0.000 2.448 183 V HA 0.392 4.525 4.120 0.021 0.000 0.295 183 V C -0.802 175.310 176.094 0.030 0.000 1.025 183 V CA -0.360 61.961 62.300 0.035 0.000 0.859 183 V CB 1.817 33.658 31.823 0.029 0.000 0.988 183 V HN 0.708 nan 8.190 nan 0.000 0.431 184 D N 4.403 124.829 120.400 0.044 0.000 2.527 184 D HA 0.393 5.046 4.640 0.021 0.000 0.242 184 D C -0.779 175.557 176.300 0.060 0.000 1.285 184 D CA -0.166 53.855 54.000 0.036 0.000 0.886 184 D CB 0.513 41.317 40.800 0.007 0.000 1.402 184 D HN 0.367 nan 8.370 nan 0.000 0.528 185 L N 1.289 122.552 121.223 0.066 0.000 2.365 185 L HA 0.603 4.956 4.340 0.021 0.000 0.267 185 L C 2.290 179.208 176.870 0.079 0.000 1.033 185 L CA -0.434 54.456 54.840 0.083 0.000 0.802 185 L CB 0.601 42.710 42.059 0.084 0.000 1.267 185 L HN 0.369 nan 8.230 nan 0.000 0.457 186 E N 0.847 121.098 120.200 0.085 0.000 2.095 186 E HA -0.225 4.137 4.350 0.021 0.000 0.212 186 E C 0.941 177.586 176.600 0.074 0.000 1.044 186 E CA 2.166 58.614 56.400 0.080 0.000 0.857 186 E CB -0.642 29.104 29.700 0.077 0.000 0.764 186 E HN 0.740 nan 8.360 nan 0.000 0.462 187 S N -1.432 114.311 115.700 0.072 0.000 2.677 187 S HA 0.493 4.975 4.470 0.021 0.000 0.304 187 S C 0.217 174.854 174.600 0.060 0.000 1.108 187 S CA -0.117 58.122 58.200 0.065 0.000 0.944 187 S CB 1.923 65.159 63.200 0.060 0.000 1.127 187 S HN 0.168 nan 8.310 nan 0.000 0.511 188 D N 1.229 121.658 120.400 0.048 0.000 2.178 188 D HA -0.036 4.616 4.640 0.021 0.000 0.202 188 D C 1.934 178.240 176.300 0.011 0.000 0.974 188 D CA 1.393 55.410 54.000 0.029 0.000 0.841 188 D CB -0.399 40.414 40.800 0.022 0.000 0.953 188 D HN 0.482 nan 8.370 nan 0.000 0.478 189 S N 0.358 116.072 115.700 0.023 0.000 2.353 189 S HA -0.197 4.285 4.470 0.021 0.000 0.222 189 S C 1.759 176.401 174.600 0.069 0.000 1.035 189 S CA 1.274 59.481 58.200 0.012 0.000 1.025 189 S CB -0.069 63.174 63.200 0.070 0.000 0.902 189 S HN 0.237 nan 8.310 nan 0.000 0.440 190 E N -0.186 120.098 120.200 0.139 0.000 2.072 190 E HA -0.089 4.273 4.350 0.021 0.000 0.191 190 E C 2.235 178.907 176.600 0.121 0.000 0.985 190 E CA 1.525 58.033 56.400 0.179 0.000 0.801 190 E CB -0.402 29.370 29.700 0.121 0.000 0.750 190 E HN 0.511 nan 8.360 nan 0.000 0.452 191 T N 1.628 116.224 114.554 0.069 0.000 2.684 191 T HA -0.165 4.197 4.350 0.021 0.000 0.267 191 T C 1.976 176.690 174.700 0.023 0.000 1.036 191 T CA 1.056 63.183 62.100 0.046 0.000 1.148 191 T CB -0.228 68.659 68.868 0.031 0.000 0.863 191 T HN 0.120 nan 8.240 nan 0.000 0.436 192 I N 0.265 120.821 120.570 -0.022 0.000 2.208 192 I HA -0.225 3.958 4.170 0.021 0.000 0.245 192 I C 2.576 178.649 176.117 -0.072 0.000 1.097 192 I CA 1.331 62.583 61.300 -0.080 0.000 1.363 192 I CB -0.456 37.444 38.000 -0.167 0.000 1.051 192 I HN 0.342 nan 8.210 nan 0.000 0.413 193 H N -0.409 118.666 119.070 0.008 0.000 2.387 193 H HA -0.207 4.360 4.556 0.017 0.000 0.299 193 H C 2.463 177.794 175.328 0.005 0.000 1.090 193 H CA 1.785 57.837 56.048 0.006 0.000 1.332 193 H CB -0.441 29.326 29.762 0.008 0.000 1.386 193 H HN 0.480 nan 8.280 nan 0.000 0.516 194 C N 0.691 120.067 119.300 0.127 0.000 2.462 194 C HA -0.087 4.386 4.460 0.021 0.000 0.278 194 C C 2.882 177.899 174.990 0.045 0.000 1.253 194 C CA 0.452 59.514 59.018 0.074 0.000 1.713 194 C CB -1.300 26.477 27.740 0.062 0.000 2.049 194 C HN 0.423 nan 8.230 nan 0.000 0.477 195 I N 0.897 121.485 120.570 0.029 0.000 2.151 195 I HA -0.250 3.933 4.170 0.021 0.000 0.243 195 I C 2.532 178.656 176.117 0.011 0.000 1.080 195 I CA 1.739 63.046 61.300 0.011 0.000 1.339 195 I CB -0.528 37.470 38.000 -0.003 0.000 1.039 195 I HN 0.394 nan 8.210 nan 0.000 0.409 196 L N 0.401 121.634 121.223 0.016 0.000 2.042 196 L HA -0.176 4.177 4.340 0.021 0.000 0.210 196 L C 2.725 179.610 176.870 0.025 0.000 1.076 196 L CA 1.679 56.531 54.840 0.019 0.000 0.749 196 L CB -1.262 40.816 42.059 0.033 0.000 0.893 196 L HN 0.357 nan 8.230 nan 0.000 0.432 197 G N 0.356 109.179 108.800 0.037 0.000 2.440 197 G HA2 -0.232 3.741 3.960 0.021 0.000 0.218 197 G HA3 -0.232 3.741 3.960 0.021 0.000 0.218 197 G C 1.569 176.476 174.900 0.012 0.000 1.154 197 G CA 0.788 45.904 45.100 0.026 0.000 0.767 197 G HN 0.311 nan 8.290 nan 0.000 0.552 198 I N 0.014 120.590 120.570 0.011 0.000 2.252 198 I HA -0.101 4.082 4.170 0.021 0.000 0.245 198 I C 2.848 178.964 176.117 -0.002 0.000 1.102 198 I CA 0.640 61.941 61.300 0.002 0.000 1.385 198 I CB -0.150 37.851 38.000 0.002 0.000 1.064 198 I HN -0.019 nan 8.210 nan 0.000 0.414 199 R N 1.313 121.814 120.500 0.000 0.000 2.189 199 R HA -0.089 4.264 4.340 0.021 0.000 0.223 199 R C 1.985 178.284 176.300 -0.002 0.000 1.092 199 R CA 0.980 57.078 56.100 -0.002 0.000 0.989 199 R CB -0.464 29.835 30.300 -0.002 0.000 0.876 199 R HN 0.446 nan 8.270 nan 0.000 0.457 200 K N -0.163 120.237 120.400 0.000 0.000 2.288 200 K HA 0.051 4.384 4.320 0.021 0.000 0.201 200 K C 1.940 178.538 176.600 -0.004 0.000 1.048 200 K CA 0.768 57.054 56.287 -0.001 0.000 0.956 200 K CB 0.142 32.643 32.500 0.002 0.000 0.746 200 K HN 0.156 nan 8.250 nan 0.000 0.461 201 I N -0.121 120.445 120.570 -0.006 0.000 2.512 201 I HA -0.041 4.141 4.170 0.021 0.000 0.247 201 I C 0.618 176.729 176.117 -0.010 0.000 1.094 201 I CA 0.475 61.770 61.300 -0.010 0.000 1.427 201 I CB 0.357 38.350 38.000 -0.012 0.000 1.149 201 I HN 0.016 nan 8.210 nan 0.000 0.438 202 D N 0.796 121.190 120.400 -0.010 0.000 2.542 202 D HA 0.158 4.811 4.640 0.021 0.000 0.252 202 D C -0.074 176.220 176.300 -0.010 0.000 1.222 202 D CA -0.117 53.876 54.000 -0.011 0.000 0.895 202 D CB 1.628 42.419 40.800 -0.016 0.000 1.207 202 D HN 0.154 nan 8.370 nan 0.000 0.558 203 E N 0.943 121.138 120.200 -0.009 0.000 2.489 203 E HA -0.008 4.354 4.350 0.021 0.000 0.193 203 E C 1.293 177.888 176.600 -0.008 0.000 1.057 203 E CA 0.237 56.633 56.400 -0.008 0.000 0.866 203 E CB 0.516 30.212 29.700 -0.006 0.000 0.916 203 E HN 0.413 nan 8.360 nan 0.000 0.500 204 S N -0.360 115.334 115.700 -0.010 0.000 2.514 204 S HA 0.064 4.546 4.470 0.021 0.000 0.223 204 S C 0.931 175.523 174.600 -0.014 0.000 1.046 204 S CA -0.472 57.722 58.200 -0.010 0.000 0.914 204 S CB 0.124 63.319 63.200 -0.008 0.000 0.807 204 S HN 0.076 nan 8.310 nan 0.000 0.497 205 V N 3.807 123.710 119.914 -0.018 0.000 2.720 205 V HA 0.152 4.284 4.120 0.021 0.000 0.307 205 V C 0.575 176.656 176.094 -0.022 0.000 1.071 205 V CA -0.158 62.126 62.300 -0.026 0.000 1.199 205 V CB 0.213 32.015 31.823 -0.035 0.000 0.900 205 V HN 0.572 nan 8.190 nan 0.000 0.494 206 R N 5.841 126.327 120.500 -0.024 0.000 2.489 206 R HA 0.374 4.727 4.340 0.021 0.000 0.287 206 R C -0.660 175.630 176.300 -0.017 0.000 1.053 206 R CA -0.145 55.945 56.100 -0.018 0.000 1.036 206 R CB 0.299 30.589 30.300 -0.016 0.000 0.966 206 R HN 0.776 nan 8.270 nan 0.000 0.432 207 I N 6.040 126.603 120.570 -0.012 0.000 2.418 207 I HA 0.276 4.458 4.170 0.021 0.000 0.287 207 I C -0.874 175.238 176.117 -0.007 0.000 1.008 207 I CA -0.964 60.331 61.300 -0.009 0.000 1.104 207 I CB 1.826 39.822 38.000 -0.007 0.000 1.264 207 I HN 0.485 nan 8.210 nan 0.000 0.438 208 I N 5.919 126.486 120.570 -0.005 0.000 2.378 208 I HA 0.656 4.838 4.170 0.021 0.000 0.291 208 I C 0.093 176.208 176.117 -0.004 0.000 0.992 208 I CA -0.145 61.151 61.300 -0.006 0.000 1.154 208 I CB 1.819 39.815 38.000 -0.007 0.000 1.315 208 I HN 0.582 nan 8.210 nan 0.000 0.448 209 A N 4.804 127.620 122.820 -0.007 0.000 2.386 209 A HA 0.707 5.040 4.320 0.021 0.000 0.311 209 A C -0.654 176.924 177.584 -0.010 0.000 1.068 209 A CA -0.636 51.398 52.037 -0.004 0.000 0.743 209 A CB 1.238 20.236 19.000 -0.003 0.000 1.258 209 A HN 0.678 nan 8.150 nan 0.000 0.429 210 E N 1.288 121.483 120.200 -0.009 0.000 2.249 210 E HA 0.584 4.946 4.350 0.021 0.000 0.280 210 E C -0.357 176.244 176.600 0.003 0.000 1.016 210 E CA -0.485 55.904 56.400 -0.019 0.000 0.830 210 E CB 1.185 30.863 29.700 -0.035 0.000 1.081 210 E HN 0.793 nan 8.360 nan 0.000 0.395 211 A N 4.332 127.158 122.820 0.010 0.000 2.303 211 A HA 0.255 4.588 4.320 0.021 0.000 0.320 211 A C 0.340 177.986 177.584 0.103 0.000 1.192 211 A CA -0.628 51.434 52.037 0.041 0.000 0.821 211 A CB 1.104 20.119 19.000 0.024 0.000 1.188 211 A HN 0.781 nan 8.150 nan 0.000 0.492 212 E N 1.344 121.632 120.200 0.147 0.000 2.230 212 E HA 0.000 4.363 4.350 0.021 0.000 0.192 212 E C 0.196 176.948 176.600 0.254 0.000 0.987 212 E CA 0.872 57.440 56.400 0.279 0.000 0.841 212 E CB 0.236 30.064 29.700 0.213 0.000 0.783 212 E HN 0.625 nan 8.360 nan 0.000 0.481 213 R N -0.347 120.246 120.500 0.154 0.000 2.686 213 R HA 0.192 4.545 4.340 0.021 0.000 0.286 213 R C 0.341 176.728 176.300 0.145 0.000 0.969 213 R CA -0.482 55.703 56.100 0.141 0.000 0.898 213 R CB 1.147 31.499 30.300 0.087 0.000 1.183 213 R HN -0.020 nan 8.270 nan 0.000 0.456 214 Y N 2.400 122.732 120.300 0.054 0.000 2.274 214 Y HA -0.207 4.354 4.550 0.018 0.000 0.290 214 Y C 1.238 177.153 175.900 0.025 0.000 1.145 214 Y CA 2.012 60.136 58.100 0.039 0.000 1.203 214 Y CB 0.315 38.797 38.460 0.035 0.000 0.984 214 Y HN 0.685 nan 8.280 nan 0.000 0.533 215 E N -0.002 120.245 120.200 0.077 0.000 2.110 215 E HA -0.193 4.169 4.350 0.021 0.000 0.193 215 E C 1.530 178.080 176.600 -0.084 0.000 0.988 215 E CA 1.368 57.764 56.400 -0.006 0.000 0.804 215 E CB -0.159 29.576 29.700 0.060 0.000 0.745 215 E HN 0.510 nan 8.360 nan 0.000 0.458 216 N N 0.423 119.088 118.700 -0.057 0.000 2.412 216 N HA 0.043 4.795 4.740 0.021 0.000 0.184 216 N C 1.606 177.063 175.510 -0.089 0.000 1.101 216 N CA 0.339 53.354 53.050 -0.059 0.000 0.881 216 N CB 0.182 38.656 38.487 -0.023 0.000 0.969 216 N HN 0.216 nan 8.380 nan 0.000 0.459 217 I N 1.371 121.855 120.570 -0.143 0.000 2.113 217 I HA -0.336 3.846 4.170 0.021 0.000 0.242 217 I C 2.519 178.563 176.117 -0.122 0.000 1.064 217 I CA 1.496 62.709 61.300 -0.144 0.000 1.320 217 I CB -0.199 37.660 38.000 -0.235 0.000 1.028 217 I HN 0.077 nan 8.210 nan 0.000 0.406 218 E N 1.055 121.168 120.200 -0.145 0.000 2.058 218 E HA -0.262 4.101 4.350 0.021 0.000 0.194 218 E C 2.152 178.708 176.600 -0.072 0.000 0.997 218 E CA 1.689 58.029 56.400 -0.101 0.000 0.801 218 E CB -0.163 29.478 29.700 -0.098 0.000 0.746 218 E HN 0.453 nan 8.360 nan 0.000 0.450 219 Q N -0.623 119.135 119.800 -0.071 0.000 2.061 219 Q HA -0.172 4.180 4.340 0.021 0.000 0.204 219 Q C 2.218 178.184 176.000 -0.056 0.000 0.984 219 Q CA 1.456 57.223 55.803 -0.060 0.000 0.846 219 Q CB -0.192 28.509 28.738 -0.061 0.000 0.902 219 Q HN 0.255 nan 8.270 nan 0.000 0.421 220 L N 0.564 121.754 121.223 -0.055 0.000 2.042 220 L HA -0.212 4.141 4.340 0.021 0.000 0.210 220 L C 2.332 179.179 176.870 -0.038 0.000 1.076 220 L CA 1.754 56.568 54.840 -0.044 0.000 0.749 220 L CB -0.491 41.546 42.059 -0.036 0.000 0.893 220 L HN 0.108 nan 8.230 nan 0.000 0.432 221 R N -1.134 119.341 120.500 -0.042 0.000 2.073 221 R HA -0.126 4.227 4.340 0.021 0.000 0.234 221 R C 2.264 178.545 176.300 -0.031 0.000 1.134 221 R CA 1.572 57.651 56.100 -0.035 0.000 0.952 221 R CB -0.419 29.858 30.300 -0.039 0.000 0.850 221 R HN 0.335 nan 8.270 nan 0.000 0.433 222 M N 0.172 119.751 119.600 -0.035 0.000 2.108 222 M HA -0.132 4.361 4.480 0.021 0.000 0.261 222 M C 2.501 178.784 176.300 -0.028 0.000 1.066 222 M CA 1.725 57.007 55.300 -0.030 0.000 1.107 222 M CB -0.416 32.164 32.600 -0.033 0.000 1.356 222 M HN 0.224 nan 8.290 nan 0.000 0.406 223 A N -0.200 122.599 122.820 -0.034 0.000 2.070 223 A HA 0.082 4.415 4.320 0.021 0.000 0.220 223 A C 1.889 179.461 177.584 -0.021 0.000 1.159 223 A CA 1.733 53.751 52.037 -0.032 0.000 0.656 223 A CB -0.690 18.284 19.000 -0.043 0.000 0.800 223 A HN 0.706 nan 8.150 nan 0.000 0.453 224 G N -3.283 105.505 108.800 -0.020 0.000 2.370 224 G HA2 0.277 4.250 3.960 0.021 0.000 0.174 224 G HA3 0.277 4.250 3.960 0.021 0.000 0.174 224 G C 0.282 175.174 174.900 -0.014 0.000 1.002 224 G CA 0.014 45.105 45.100 -0.015 0.000 0.730 224 G HN 1.386 nan 8.290 nan 0.000 0.497 225 A N 0.732 123.543 122.820 -0.016 0.000 2.488 225 A HA 0.515 4.848 4.320 0.021 0.000 0.249 225 A C 1.143 178.718 177.584 -0.014 0.000 1.083 225 A CA 0.844 52.872 52.037 -0.014 0.000 0.768 225 A CB 0.280 19.270 19.000 -0.017 0.000 1.017 225 A HN 0.182 nan 8.150 nan 0.000 0.496 226 D N 0.448 120.841 120.400 -0.011 0.000 2.249 226 D HA -0.009 4.644 4.640 0.021 0.000 0.205 226 D C 0.674 176.969 176.300 -0.009 0.000 0.962 226 D CA 1.212 55.206 54.000 -0.010 0.000 0.860 226 D CB 0.390 41.185 40.800 -0.008 0.000 0.955 226 D HN 0.732 nan 8.370 nan 0.000 0.505 227 Q N 0.288 120.082 119.800 -0.010 0.000 2.379 227 Q HA 0.439 4.792 4.340 0.021 0.000 0.278 227 Q C -1.952 174.040 176.000 -0.013 0.000 1.068 227 Q CA -0.550 55.247 55.803 -0.010 0.000 0.816 227 Q CB 2.890 31.624 28.738 -0.008 0.000 1.387 227 Q HN -0.217 nan 8.270 nan 0.000 0.413 228 V N 4.468 124.373 119.914 -0.014 0.000 2.531 228 V HA 0.510 4.643 4.120 0.021 0.000 0.301 228 V C -0.500 175.586 176.094 -0.013 0.000 1.034 228 V CA -0.577 61.714 62.300 -0.016 0.000 0.865 228 V CB 1.742 33.551 31.823 -0.024 0.000 0.995 228 V HN 0.687 nan 8.190 nan 0.000 0.424 229 I N 3.200 123.759 120.570 -0.018 0.000 2.339 229 I HA 0.400 4.582 4.170 0.021 0.000 0.290 229 I C 0.116 176.215 176.117 -0.030 0.000 0.994 229 I CA -0.047 61.237 61.300 -0.026 0.000 1.191 229 I CB 1.868 39.843 38.000 -0.041 0.000 1.343 229 I HN 0.510 nan 8.210 nan 0.000 0.458 230 S N 8.410 124.100 115.700 -0.016 0.000 2.475 230 S HA 0.239 4.721 4.470 0.021 0.000 0.249 230 S C -1.426 173.137 174.600 -0.061 0.000 1.298 230 S CA -1.104 57.096 58.200 0.000 0.000 1.125 230 S CB 0.755 64.004 63.200 0.081 0.000 1.054 230 S HN 0.528 nan 8.310 nan 0.000 0.484 231 P HA -0.135 nan 4.420 nan 0.000 0.216 231 P C 0.921 178.026 177.300 -0.325 0.000 1.150 231 P CA 1.337 64.234 63.100 -0.338 0.000 0.837 231 P CB -0.039 31.330 31.700 -0.552 0.000 0.786 232 F N -0.678 119.284 119.950 0.019 0.000 2.456 232 F HA -0.067 4.473 4.527 0.022 0.000 0.298 232 F C 2.476 178.289 175.800 0.021 0.000 1.104 232 F CA 0.324 58.335 58.000 0.017 0.000 1.435 232 F CB -0.844 38.167 39.000 0.020 0.000 1.078 232 F HN -0.275 nan 8.300 nan 0.000 0.546 233 V N 0.311 120.323 119.914 0.162 0.000 2.379 233 V HA -0.240 3.893 4.120 0.021 0.000 0.245 233 V C 2.187 178.320 176.094 0.066 0.000 1.044 233 V CA 1.458 63.825 62.300 0.112 0.000 1.036 233 V CB -0.357 31.540 31.823 0.124 0.000 0.664 233 V HN 0.284 nan 8.190 nan 0.000 0.453 234 I N -0.124 120.470 120.570 0.039 0.000 2.163 234 I HA -0.223 3.960 4.170 0.021 0.000 0.240 234 I C 2.736 178.870 176.117 0.027 0.000 1.081 234 I CA 1.803 63.116 61.300 0.021 0.000 1.353 234 I CB -0.507 37.488 38.000 -0.008 0.000 1.054 234 I HN 0.320 nan 8.210 nan 0.000 0.407 235 S N 0.891 116.608 115.700 0.028 0.000 2.359 235 S HA -0.161 4.321 4.470 0.021 0.000 0.224 235 S C 2.138 176.774 174.600 0.061 0.000 1.035 235 S CA 1.776 60.004 58.200 0.047 0.000 1.018 235 S CB -0.741 62.506 63.200 0.079 0.000 0.876 235 S HN 0.559 nan 8.310 nan 0.000 0.448 236 G N 1.120 109.967 108.800 0.080 0.000 2.418 236 G HA2 -0.188 3.784 3.960 0.021 0.000 0.217 236 G HA3 -0.188 3.784 3.960 0.021 0.000 0.217 236 G C 1.627 176.547 174.900 0.033 0.000 1.158 236 G CA 0.572 45.706 45.100 0.056 0.000 0.771 236 G HN 0.537 nan 8.290 nan 0.000 0.545 237 R N -0.356 120.163 120.500 0.031 0.000 2.092 237 R HA 0.120 4.473 4.340 0.021 0.000 0.231 237 R C 2.587 178.901 176.300 0.024 0.000 1.119 237 R CA 0.718 56.831 56.100 0.022 0.000 0.970 237 R CB -0.368 29.947 30.300 0.024 0.000 0.864 237 R HN 0.330 nan 8.270 nan 0.000 0.440 238 L N 0.021 121.261 121.223 0.029 0.000 2.093 238 L HA -0.129 4.223 4.340 0.021 0.000 0.208 238 L C 2.457 179.339 176.870 0.020 0.000 1.085 238 L CA 1.095 55.952 54.840 0.029 0.000 0.755 238 L CB -0.258 41.819 42.059 0.030 0.000 0.904 238 L HN 0.237 nan 8.230 nan 0.000 0.435 239 M N -0.343 119.269 119.600 0.021 0.000 2.086 239 M HA -0.201 4.292 4.480 0.021 0.000 0.261 239 M C 2.582 178.886 176.300 0.007 0.000 1.067 239 M CA 2.259 57.568 55.300 0.014 0.000 1.116 239 M CB -0.437 32.175 32.600 0.018 0.000 1.348 239 M HN 0.359 nan 8.290 nan 0.000 0.407 240 S N 0.047 115.752 115.700 0.008 0.000 2.442 240 S HA -0.098 4.385 4.470 0.021 0.000 0.236 240 S C 1.701 176.303 174.600 0.004 0.000 1.007 240 S CA 0.858 59.060 58.200 0.003 0.000 0.965 240 S CB -0.453 62.748 63.200 0.002 0.000 0.773 240 S HN 0.473 nan 8.310 nan 0.000 0.504 241 R N 0.631 121.137 120.500 0.009 0.000 2.334 241 R HA 0.332 4.685 4.340 0.021 0.000 0.216 241 R C 0.730 177.033 176.300 0.006 0.000 0.905 241 R CA 0.379 56.486 56.100 0.012 0.000 1.064 241 R CB 0.243 30.556 30.300 0.022 0.000 1.046 241 R HN 0.332 nan 8.270 nan 0.000 0.508 242 S N 0.261 115.959 115.700 -0.004 0.000 2.593 242 S HA 0.150 4.632 4.470 0.021 0.000 0.236 242 S C 1.306 175.889 174.600 -0.029 0.000 0.991 242 S CA -0.269 57.918 58.200 -0.022 0.000 0.963 242 S CB 0.306 63.493 63.200 -0.022 0.000 0.865 242 S HN 0.134 nan 8.310 nan 0.000 0.488 243 I N 2.001 122.560 120.570 -0.017 0.000 2.567 243 I HA -0.107 4.076 4.170 0.021 0.000 0.257 243 I C 1.196 177.300 176.117 -0.022 0.000 1.184 243 I CA 1.382 62.672 61.300 -0.017 0.000 1.451 243 I CB -0.753 37.241 38.000 -0.010 0.000 1.089 243 I HN 0.198 nan 8.210 nan 0.000 0.441 244 D N -0.178 120.206 120.400 -0.026 0.000 2.514 244 D HA 0.077 4.730 4.640 0.021 0.000 0.249 244 D C 0.250 176.514 176.300 -0.061 0.000 1.036 244 D CA 0.536 54.520 54.000 -0.027 0.000 0.911 244 D CB 0.785 41.582 40.800 -0.005 0.000 1.145 244 D HN 0.498 nan 8.370 nan 0.000 0.495 245 D N -2.555 117.787 120.400 -0.096 0.000 2.692 245 D HA 0.438 5.091 4.640 0.021 0.000 0.290 245 D C 0.115 176.272 176.300 -0.238 0.000 1.281 245 D CA -0.968 52.893 54.000 -0.232 0.000 0.804 245 D CB 0.904 41.497 40.800 -0.345 0.000 1.331 245 D HN -0.125 nan 8.370 nan 0.000 0.432 246 G N -0.937 107.642 108.800 -0.368 0.000 3.936 246 G HA2 0.156 4.128 3.960 0.021 0.000 0.296 246 G HA3 0.156 4.128 3.960 0.021 0.000 0.296 246 G C -0.151 174.668 174.900 -0.134 0.000 1.121 246 G CA -0.420 44.561 45.100 -0.198 0.000 0.899 246 G HN 0.462 nan 8.290 nan 0.000 0.542 247 Y N 0.391 120.713 120.300 0.035 0.000 2.200 247 Y HA -0.107 4.456 4.550 0.022 0.000 0.290 247 Y C 2.710 178.662 175.900 0.086 0.000 1.137 247 Y CA 1.286 59.417 58.100 0.052 0.000 1.163 247 Y CB 0.259 38.737 38.460 0.030 0.000 0.988 247 Y HN 0.302 nan 8.280 nan 0.000 0.518 248 E N 0.217 120.541 120.200 0.208 0.000 2.072 248 E HA -0.192 4.171 4.350 0.021 0.000 0.191 248 E C 2.415 179.131 176.600 0.193 0.000 0.985 248 E CA 0.865 57.372 56.400 0.179 0.000 0.801 248 E CB -0.251 29.510 29.700 0.102 0.000 0.750 248 E HN 0.466 nan 8.360 nan 0.000 0.452 249 A N 1.285 124.175 122.820 0.117 0.000 1.930 249 A HA -0.161 4.172 4.320 0.021 0.000 0.217 249 A C 2.110 179.746 177.584 0.086 0.000 1.175 249 A CA 1.182 53.268 52.037 0.081 0.000 0.627 249 A CB -0.419 18.602 19.000 0.035 0.000 0.815 249 A HN 0.196 nan 8.150 nan 0.000 0.443 250 M N -1.915 117.752 119.600 0.112 0.000 2.175 250 M HA -0.055 4.438 4.480 0.021 0.000 0.264 250 M C 1.954 178.325 176.300 0.119 0.000 1.063 250 M CA 1.704 57.068 55.300 0.106 0.000 1.119 250 M CB -0.201 32.488 32.600 0.148 0.000 1.377 250 M HN 0.519 nan 8.290 nan 0.000 0.415 251 F N 0.263 120.248 119.950 0.057 0.000 2.075 251 F HA -0.184 4.355 4.527 0.021 0.000 0.297 251 F C 1.829 177.643 175.800 0.023 0.000 1.113 251 F CA 1.749 59.774 58.000 0.040 0.000 1.218 251 F CB -0.681 38.343 39.000 0.040 0.000 0.984 251 F HN -0.120 nan 8.300 nan 0.000 0.472 252 V N 0.457 120.359 119.914 -0.019 0.000 2.343 252 V HA -0.315 3.818 4.120 0.021 0.000 0.247 252 V C 2.346 178.345 176.094 -0.159 0.000 1.051 252 V CA 2.296 64.525 62.300 -0.118 0.000 1.036 252 V CB -0.797 31.057 31.823 0.052 0.000 0.654 252 V HN 0.441 nan 8.190 nan 0.000 0.451 253 Q N -0.837 118.906 119.800 -0.094 0.000 2.187 253 Q HA -0.155 4.198 4.340 0.021 0.000 0.199 253 Q C 1.948 177.883 176.000 -0.108 0.000 0.957 253 Q CA 1.309 57.062 55.803 -0.083 0.000 0.857 253 Q CB -0.050 28.662 28.738 -0.043 0.000 0.929 253 Q HN 0.645 nan 8.270 nan 0.000 0.453 254 D N -0.084 120.236 120.400 -0.134 0.000 2.103 254 D HA -0.134 4.519 4.640 0.021 0.000 0.199 254 D C 2.002 178.194 176.300 -0.180 0.000 0.978 254 D CA 1.366 55.290 54.000 -0.127 0.000 0.829 254 D CB -0.238 40.504 40.800 -0.096 0.000 0.981 254 D HN 0.212 nan 8.370 nan 0.000 0.464 255 V N -0.561 119.157 119.914 -0.327 0.000 2.594 255 V HA -0.125 4.008 4.120 0.021 0.000 0.253 255 V C 2.112 178.088 176.094 -0.197 0.000 1.069 255 V CA 1.225 63.329 62.300 -0.326 0.000 1.082 255 V CB -0.952 30.508 31.823 -0.605 0.000 0.680 255 V HN 0.123 nan 8.190 nan 0.000 0.469 256 L N 0.844 121.963 121.223 -0.174 0.000 2.554 256 L HA 0.384 4.736 4.340 0.021 0.000 0.226 256 L C 1.565 178.388 176.870 -0.079 0.000 1.137 256 L CA 0.441 55.216 54.840 -0.108 0.000 0.863 256 L CB -0.470 41.532 42.059 -0.095 0.000 0.985 256 L HN 0.394 nan 8.230 nan 0.000 0.451 257 A N 0.233 123.004 122.820 -0.082 0.000 2.354 257 A HA 0.434 4.766 4.320 0.021 0.000 0.281 257 A C 1.086 178.643 177.584 -0.046 0.000 1.174 257 A CA 0.271 52.274 52.037 -0.057 0.000 0.828 257 A CB 0.274 19.242 19.000 -0.053 0.000 1.099 257 A HN 0.377 nan 8.150 nan 0.000 0.516 258 E N 2.162 122.342 120.200 -0.033 0.000 2.516 258 E HA -0.046 4.316 4.350 0.021 0.000 0.199 258 E C 0.795 177.383 176.600 -0.019 0.000 1.069 258 E CA 1.127 57.513 56.400 -0.024 0.000 0.876 258 E CB -0.352 29.338 29.700 -0.017 0.000 0.843 258 E HN 0.830 nan 8.360 nan 0.000 0.530 259 E N -0.679 119.508 120.200 -0.021 0.000 2.630 259 E HA 0.176 4.539 4.350 0.021 0.000 0.218 259 E C 0.070 176.661 176.600 -0.016 0.000 0.977 259 E CA -0.084 56.307 56.400 -0.015 0.000 1.038 259 E CB -0.249 29.443 29.700 -0.013 0.000 1.051 259 E HN 0.176 nan 8.360 nan 0.000 0.487 260 S N 1.689 117.375 115.700 -0.023 0.000 2.593 260 S HA 0.119 4.602 4.470 0.021 0.000 0.269 260 S C 1.473 176.066 174.600 -0.013 0.000 1.334 260 S CA 0.380 58.567 58.200 -0.022 0.000 1.015 260 S CB 1.425 64.603 63.200 -0.037 0.000 0.912 260 S HN 0.464 nan 8.310 nan 0.000 0.541 261 T N 0.609 115.160 114.554 -0.006 0.000 2.737 261 T HA -0.050 4.313 4.350 0.021 0.000 0.265 261 T C 0.578 175.279 174.700 0.003 0.000 1.038 261 T CA 0.848 62.948 62.100 0.001 0.000 1.144 261 T CB -0.154 68.718 68.868 0.006 0.000 0.866 261 T HN 0.454 nan 8.240 nan 0.000 0.434 262 R N 2.355 122.857 120.500 0.004 0.000 2.272 262 R HA 0.498 4.850 4.340 0.021 0.000 0.323 262 R C -0.359 175.934 176.300 -0.012 0.000 1.002 262 R CA -0.589 55.517 56.100 0.010 0.000 0.900 262 R CB 1.204 31.522 30.300 0.031 0.000 1.151 262 R HN 0.602 nan 8.270 nan 0.000 0.507 263 R N 1.775 122.265 120.500 -0.017 0.000 2.902 263 R HA 0.495 4.848 4.340 0.021 0.000 0.258 263 R C -0.420 175.862 176.300 -0.030 0.000 1.071 263 R CA -0.933 55.141 56.100 -0.044 0.000 1.024 263 R CB 1.383 31.659 30.300 -0.040 0.000 1.184 263 R HN 0.259 nan 8.270 nan 0.000 0.492 264 M N 2.240 121.808 119.600 -0.053 0.000 2.235 264 M HA 0.333 4.826 4.480 0.021 0.000 0.351 264 M C -0.874 175.418 176.300 -0.012 0.000 1.178 264 M CA -0.568 54.718 55.300 -0.024 0.000 1.143 264 M CB 1.249 33.824 32.600 -0.043 0.000 1.530 264 M HN 0.648 nan 8.290 nan 0.000 0.461 265 V N 1.412 121.329 119.914 0.006 0.000 3.114 265 V HA 0.623 4.756 4.120 0.021 0.000 0.308 265 V C -1.268 174.834 176.094 0.013 0.000 1.168 265 V CA -0.976 61.328 62.300 0.006 0.000 1.015 265 V CB 2.068 33.896 31.823 0.008 0.000 1.050 265 V HN 0.887 nan 8.190 nan 0.000 0.433 266 E N 1.292 121.499 120.200 0.010 0.000 2.151 266 E HA 0.711 5.074 4.350 0.021 0.000 0.275 266 E C -1.502 175.104 176.600 0.010 0.000 0.936 266 E CA -0.728 55.680 56.400 0.014 0.000 0.777 266 E CB 2.415 32.123 29.700 0.012 0.000 1.108 266 E HN 0.605 nan 8.360 nan 0.000 0.401 267 V N 5.426 125.345 119.914 0.009 0.000 2.462 267 V HA 0.283 4.415 4.120 0.021 0.000 0.288 267 V C -2.273 173.816 176.094 -0.008 0.000 1.020 267 V CA -1.728 60.571 62.300 -0.001 0.000 0.857 267 V CB 1.640 33.460 31.823 -0.006 0.000 1.013 267 V HN 0.584 nan 8.190 nan 0.000 0.431 268 P HA 0.322 nan 4.420 nan 0.000 0.278 268 P C -0.634 176.651 177.300 -0.025 0.000 1.238 268 P CA -0.359 62.739 63.100 -0.004 0.000 0.794 268 P CB 1.402 33.104 31.700 0.004 0.000 0.955 269 I N 4.826 125.382 120.570 -0.023 0.000 2.347 269 I HA 0.138 4.321 4.170 0.021 0.000 0.294 269 I C -1.504 174.596 176.117 -0.028 0.000 1.090 269 I CA -2.352 58.920 61.300 -0.048 0.000 1.314 269 I CB -0.127 37.854 38.000 -0.031 0.000 1.423 269 I HN 0.209 nan 8.210 nan 0.000 0.503 270 P HA 0.115 nan 4.420 nan 0.000 0.272 270 P C -0.021 177.266 177.300 -0.022 0.000 1.240 270 P CA -0.150 62.936 63.100 -0.024 0.000 0.791 270 P CB 0.431 32.114 31.700 -0.027 0.000 0.978 271 E N -0.084 120.107 120.200 -0.014 0.000 2.415 271 E HA 0.325 4.688 4.350 0.021 0.000 0.263 271 E C 1.363 177.953 176.600 -0.016 0.000 0.995 271 E CA 0.155 56.548 56.400 -0.011 0.000 0.915 271 E CB -1.376 28.319 29.700 -0.007 0.000 0.951 271 E HN 0.862 nan 8.360 nan 0.000 0.449 272 G N 1.777 110.567 108.800 -0.016 0.000 2.148 272 G HA2 -0.247 3.726 3.960 0.021 0.000 0.254 272 G HA3 -0.247 3.726 3.960 0.021 0.000 0.254 272 G C 0.865 175.747 174.900 -0.031 0.000 0.981 272 G CA 1.106 46.195 45.100 -0.019 0.000 0.670 272 G HN 1.757 nan 8.290 nan 0.000 0.528 273 S N -0.745 114.931 115.700 -0.040 0.000 2.554 273 S HA 0.184 4.666 4.470 0.021 0.000 0.290 273 S C 1.579 176.133 174.600 -0.076 0.000 1.309 273 S CA 1.111 59.269 58.200 -0.069 0.000 1.047 273 S CB 0.761 63.909 63.200 -0.087 0.000 0.828 273 S HN 0.439 nan 8.310 nan 0.000 0.509 274 K N 2.414 122.746 120.400 -0.113 0.000 2.504 274 K HA 0.209 4.542 4.320 0.021 0.000 0.195 274 K C 1.044 177.570 176.600 -0.124 0.000 1.036 274 K CA 0.699 56.921 56.287 -0.108 0.000 0.984 274 K CB -0.057 32.366 32.500 -0.127 0.000 0.788 274 K HN 0.547 nan 8.250 nan 0.000 0.488 275 L N 0.704 121.833 121.223 -0.156 0.000 2.607 275 L HA 0.143 4.496 4.340 0.021 0.000 0.228 275 L C 0.376 177.265 176.870 0.033 0.000 1.123 275 L CA 0.380 55.154 54.840 -0.110 0.000 0.890 275 L CB -0.644 41.244 42.059 -0.285 0.000 1.103 275 L HN 0.156 nan 8.230 nan 0.000 0.468 276 E N 1.158 121.359 120.200 0.002 0.000 2.480 276 E HA 0.128 4.491 4.350 0.021 0.000 0.258 276 E C 1.187 177.809 176.600 0.037 0.000 0.984 276 E CA 0.895 57.312 56.400 0.029 0.000 0.930 276 E CB 0.618 30.318 29.700 0.000 0.000 0.936 276 E HN 0.430 nan 8.360 nan 0.000 0.466 277 G N 3.044 111.866 108.800 0.037 0.000 2.175 277 G HA2 -0.279 3.694 3.960 0.021 0.000 0.265 277 G HA3 -0.279 3.694 3.960 0.021 0.000 0.265 277 G C 0.308 175.216 174.900 0.013 0.000 0.979 277 G CA 0.536 45.636 45.100 0.001 0.000 0.663 277 G HN 0.419 nan 8.290 nan 0.000 0.533 278 V N 1.593 121.557 119.914 0.083 0.000 2.509 278 V HA 0.605 4.738 4.120 0.021 0.000 0.284 278 V C 1.192 177.334 176.094 0.080 0.000 1.047 278 V CA -0.090 62.274 62.300 0.106 0.000 0.952 278 V CB 1.569 33.490 31.823 0.163 0.000 0.988 278 V HN 0.863 nan 8.190 nan 0.000 0.469 279 S N 3.716 119.425 115.700 0.015 0.000 2.600 279 S HA 0.217 4.699 4.470 0.021 0.000 0.265 279 S C 1.114 175.707 174.600 -0.011 0.000 1.325 279 S CA -0.450 57.709 58.200 -0.068 0.000 1.002 279 S CB 1.307 64.491 63.200 -0.025 0.000 0.921 279 S HN 0.369 nan 8.310 nan 0.000 0.554 280 V N 1.622 121.470 119.914 -0.111 0.000 2.287 280 V HA -0.151 3.982 4.120 0.021 0.000 0.248 280 V C 2.407 178.598 176.094 0.163 0.000 1.053 280 V CA 2.039 64.369 62.300 0.051 0.000 1.027 280 V CB -1.166 30.661 31.823 0.007 0.000 0.646 280 V HN 0.845 nan 8.190 nan 0.000 0.447 281 L N 0.712 121.990 121.223 0.090 0.000 1.990 281 L HA -0.226 4.127 4.340 0.021 0.000 0.213 281 L C 2.049 178.987 176.870 0.114 0.000 1.072 281 L CA 2.268 57.162 54.840 0.090 0.000 0.755 281 L CB -1.051 41.041 42.059 0.055 0.000 0.889 281 L HN 0.326 nan 8.230 nan 0.000 0.432 282 D N -0.380 120.088 120.400 0.113 0.000 2.264 282 D HA -0.077 4.575 4.640 0.021 0.000 0.208 282 D C 2.132 178.542 176.300 0.183 0.000 0.966 282 D CA 1.215 55.288 54.000 0.123 0.000 0.864 282 D CB -0.103 40.756 40.800 0.098 0.000 0.933 282 D HN 0.538 nan 8.370 nan 0.000 0.499 283 A N 0.561 123.535 122.820 0.256 0.000 2.014 283 A HA -0.122 4.211 4.320 0.021 0.000 0.218 283 A C 0.913 178.692 177.584 0.324 0.000 1.163 283 A CA 0.817 53.061 52.037 0.345 0.000 0.652 283 A CB -0.146 19.141 19.000 0.478 0.000 0.808 283 A HN 0.084 nan 8.150 nan 0.000 0.449 284 D N -0.839 119.694 120.400 0.222 0.000 2.706 284 D HA -0.190 4.463 4.640 0.021 0.000 0.230 284 D C 0.680 177.047 176.300 0.111 0.000 1.184 284 D CA 0.830 54.915 54.000 0.142 0.000 0.628 284 D CB -1.483 39.368 40.800 0.085 0.000 1.019 284 D HN 0.582 nan 8.370 nan 0.000 0.415 285 I N -0.718 119.963 120.570 0.185 0.000 2.286 285 I HA -0.298 3.885 4.170 0.021 0.000 0.248 285 I C 2.185 178.355 176.117 0.088 0.000 1.115 285 I CA 1.173 62.559 61.300 0.143 0.000 1.392 285 I CB -0.344 37.776 38.000 0.199 0.000 1.065 285 I HN 0.277 nan 8.210 nan 0.000 0.418 286 H N 1.421 120.509 119.070 0.030 0.000 2.299 286 H HA -0.164 4.405 4.556 0.021 0.000 0.302 286 H C 1.796 177.112 175.328 -0.020 0.000 1.078 286 H CA 1.965 58.018 56.048 0.009 0.000 1.323 286 H CB -0.132 29.642 29.762 0.020 0.000 1.381 286 H HN 0.181 nan 8.280 nan 0.000 0.498 287 D N -0.403 119.940 120.400 -0.096 0.000 2.117 287 D HA -0.127 4.526 4.640 0.021 0.000 0.197 287 D C 2.472 178.663 176.300 -0.181 0.000 0.987 287 D CA 1.279 55.182 54.000 -0.162 0.000 0.829 287 D CB -0.404 40.362 40.800 -0.058 0.000 0.961 287 D HN 0.266 nan 8.370 nan 0.000 0.460 288 V N 0.650 120.453 119.914 -0.184 0.000 2.358 288 V HA -0.185 3.947 4.120 0.021 0.000 0.246 288 V C 2.428 178.353 176.094 -0.281 0.000 1.047 288 V CA 2.304 64.427 62.300 -0.296 0.000 1.035 288 V CB -0.575 30.912 31.823 -0.561 0.000 0.658 288 V HN 0.419 nan 8.190 nan 0.000 0.452 289 T N -4.949 109.477 114.554 -0.214 0.000 2.964 289 T HA 0.424 4.787 4.350 0.021 0.000 0.249 289 T C 1.536 176.166 174.700 -0.116 0.000 1.000 289 T CA 1.135 63.150 62.100 -0.142 0.000 0.992 289 T CB 1.172 69.997 68.868 -0.071 0.000 1.087 289 T HN 0.886 nan 8.240 nan 0.000 0.489 290 G N 1.050 109.747 108.800 -0.171 0.000 2.213 290 G HA2 -0.208 3.764 3.960 0.021 0.000 0.226 290 G HA3 -0.208 3.764 3.960 0.021 0.000 0.226 290 G C 0.047 174.961 174.900 0.023 0.000 0.992 290 G CA -0.138 44.840 45.100 -0.202 0.000 0.632 290 G HN 0.729 nan 8.290 nan 0.000 0.511 291 V N 3.159 123.123 119.914 0.084 0.000 2.470 291 V HA 0.402 4.535 4.120 0.021 0.000 0.276 291 V C 1.075 177.326 176.094 0.262 0.000 1.040 291 V CA -0.507 61.881 62.300 0.147 0.000 1.008 291 V CB 1.495 33.371 31.823 0.089 0.000 0.990 291 V HN 0.379 nan 8.190 nan 0.000 0.477 292 I N 6.815 127.508 120.570 0.206 0.000 2.352 292 I HA 0.258 4.440 4.170 0.021 0.000 0.290 292 I C -0.205 175.950 176.117 0.063 0.000 1.036 292 I CA -0.134 61.208 61.300 0.070 0.000 1.336 292 I CB 0.973 38.948 38.000 -0.042 0.000 1.407 292 I HN 0.362 nan 8.210 nan 0.000 0.497 293 I N 8.740 129.344 120.570 0.057 0.000 2.352 293 I HA 0.106 4.289 4.170 0.021 0.000 0.290 293 I C 1.318 177.459 176.117 0.039 0.000 1.036 293 I CA -0.140 61.202 61.300 0.069 0.000 1.336 293 I CB 1.071 39.137 38.000 0.111 0.000 1.407 293 I HN 0.567 nan 8.210 nan 0.000 0.497 294 I N 2.354 122.951 120.570 0.044 0.000 3.645 294 I HA 0.537 4.720 4.170 0.021 0.000 0.300 294 I C 0.762 176.888 176.117 0.015 0.000 1.260 294 I CA 0.109 61.427 61.300 0.030 0.000 1.365 294 I CB 0.550 38.587 38.000 0.061 0.000 1.077 294 I HN 0.566 nan 8.210 nan 0.000 0.439 295 G N 0.522 109.337 108.800 0.024 0.000 2.349 295 G HA2 0.482 4.455 3.960 0.021 0.000 0.294 295 G HA3 0.482 4.455 3.960 0.021 0.000 0.294 295 G C -1.864 173.052 174.900 0.026 0.000 1.380 295 G CA -0.431 44.668 45.100 -0.002 0.000 0.811 295 G HN -0.117 nan 8.290 nan 0.000 0.519 296 V N -0.001 119.909 119.914 -0.006 0.000 2.531 296 V HA 0.752 4.884 4.120 0.021 0.000 0.301 296 V C 0.637 176.765 176.094 0.058 0.000 1.034 296 V CA -0.053 62.286 62.300 0.064 0.000 0.865 296 V CB 1.792 33.677 31.823 0.104 0.000 0.995 296 V HN 1.359 nan 8.190 nan 0.000 0.424 297 G N 3.764 112.612 108.800 0.080 0.000 2.356 297 G HA2 0.612 4.585 3.960 0.021 0.000 0.312 297 G HA3 0.612 4.585 3.960 0.021 0.000 0.312 297 G C -0.415 174.537 174.900 0.087 0.000 1.096 297 G CA -0.460 44.679 45.100 0.066 0.000 0.950 297 G HN 0.649 nan 8.290 nan 0.000 0.428 298 R N 3.025 123.579 120.500 0.089 0.000 2.483 298 R HA 0.562 4.914 4.340 0.021 0.000 0.303 298 R C 0.913 177.252 176.300 0.066 0.000 0.987 298 R CA 0.444 56.602 56.100 0.095 0.000 0.881 298 R CB 0.925 31.312 30.300 0.146 0.000 1.177 298 R HN 1.076 nan 8.270 nan 0.000 0.451 299 G N 2.322 111.152 108.800 0.050 0.000 2.565 299 G HA2 -0.494 3.479 3.960 0.021 0.000 0.295 299 G HA3 -0.494 3.479 3.960 0.021 0.000 0.295 299 G C 0.502 175.420 174.900 0.030 0.000 1.165 299 G CA 0.682 45.803 45.100 0.036 0.000 0.977 299 G HN 0.708 nan 8.290 nan 0.000 0.546 300 D N 0.634 121.050 120.400 0.027 0.000 2.379 300 D HA 0.603 5.256 4.640 0.021 0.000 0.208 300 D C 1.157 177.470 176.300 0.023 0.000 1.065 300 D CA 2.140 56.153 54.000 0.021 0.000 0.848 300 D CB -0.170 40.639 40.800 0.016 0.000 0.949 300 D HN 1.401 nan 8.370 nan 0.000 0.509 301 E N -0.520 119.697 120.200 0.029 0.000 2.222 301 E HA 0.741 5.104 4.350 0.021 0.000 0.267 301 E C -0.698 175.919 176.600 0.027 0.000 0.963 301 E CA -0.703 55.713 56.400 0.027 0.000 0.837 301 E CB 1.896 31.613 29.700 0.030 0.000 1.183 301 E HN 0.596 nan 8.360 nan 0.000 0.403 302 L N 1.858 123.090 121.223 0.015 0.000 2.349 302 L HA 0.537 4.890 4.340 0.021 0.000 0.278 302 L C -1.299 175.560 176.870 -0.018 0.000 0.996 302 L CA -0.723 54.121 54.840 0.007 0.000 0.825 302 L CB 1.579 43.645 42.059 0.010 0.000 1.243 302 L HN 0.560 nan 8.230 nan 0.000 0.412 303 I N 6.607 127.147 120.570 -0.051 0.000 2.307 303 I HA 0.305 4.487 4.170 0.021 0.000 0.289 303 I C 0.199 176.248 176.117 -0.114 0.000 1.021 303 I CA -0.329 60.901 61.300 -0.116 0.000 1.224 303 I CB 0.909 38.750 38.000 -0.265 0.000 1.376 303 I HN 0.527 nan 8.210 nan 0.000 0.470 304 I N 5.125 125.647 120.570 -0.080 0.000 2.395 304 I HA 0.085 4.267 4.170 0.021 0.000 0.289 304 I C 0.466 176.534 176.117 -0.082 0.000 1.023 304 I CA -0.238 61.026 61.300 -0.060 0.000 1.350 304 I CB 0.481 38.460 38.000 -0.034 0.000 1.409 304 I HN 0.590 nan 8.210 nan 0.000 0.507 305 D N 5.440 125.798 120.400 -0.071 0.000 2.904 305 D HA -0.123 4.530 4.640 0.021 0.000 0.231 305 D C -2.334 173.898 176.300 -0.113 0.000 1.185 305 D CA -0.004 53.953 54.000 -0.071 0.000 0.783 305 D CB -0.323 40.444 40.800 -0.055 0.000 0.961 305 D HN 0.213 nan 8.370 nan 0.000 0.409 306 P HA 0.155 nan 4.420 nan 0.000 0.265 306 P C -2.307 174.903 177.300 -0.149 0.000 1.193 306 P CA -0.802 62.107 63.100 -0.319 0.000 0.765 306 P CB 0.304 31.618 31.700 -0.645 0.000 0.823 307 P HA -0.005 nan 4.420 nan 0.000 0.266 307 P C 1.036 178.342 177.300 0.009 0.000 1.195 307 P CA 0.067 63.155 63.100 -0.020 0.000 0.768 307 P CB 0.568 32.270 31.700 0.002 0.000 0.838 308 R N 2.974 123.480 120.500 0.010 0.000 2.204 308 R HA -0.204 4.149 4.340 0.021 0.000 0.253 308 R C 1.208 177.516 176.300 0.014 0.000 1.172 308 R CA 2.478 58.589 56.100 0.019 0.000 0.994 308 R CB -2.089 28.224 30.300 0.021 0.000 0.874 308 R HN 0.805 nan 8.270 nan 0.000 0.462 309 D N -2.869 117.542 120.400 0.018 0.000 2.434 309 D HA 0.068 4.721 4.640 0.021 0.000 0.232 309 D C -0.139 176.163 176.300 0.003 0.000 1.166 309 D CA -0.518 53.484 54.000 0.004 0.000 0.830 309 D CB -0.490 40.313 40.800 0.004 0.000 0.960 309 D HN 0.592 nan 8.370 nan 0.000 0.497 310 Y N 0.936 121.137 120.300 -0.165 0.000 2.341 310 Y HA 0.431 4.994 4.550 0.021 0.000 0.340 310 Y C -0.441 175.239 175.900 -0.367 0.000 0.997 310 Y CA -0.977 56.981 58.100 -0.237 0.000 1.149 310 Y CB 1.210 39.509 38.460 -0.268 0.000 1.171 310 Y HN -0.147 nan 8.280 nan 0.000 0.494 311 S N 6.687 121.993 115.700 -0.656 0.000 2.457 311 S HA 0.393 4.875 4.470 0.021 0.000 0.289 311 S C -0.719 173.523 174.600 -0.597 0.000 1.163 311 S CA -0.555 57.341 58.200 -0.507 0.000 1.078 311 S CB 0.094 63.127 63.200 -0.280 0.000 0.987 311 S HN 0.490 nan 8.310 nan 0.000 0.482 312 F N 2.631 122.497 119.950 -0.140 0.000 2.440 312 F HA 0.433 4.973 4.527 0.021 0.000 0.323 312 F C 1.333 177.079 175.800 -0.089 0.000 1.192 312 F CA -0.108 57.851 58.000 -0.068 0.000 1.252 312 F CB 0.546 39.551 39.000 0.008 0.000 1.214 312 F HN 0.345 nan 8.300 nan 0.000 0.578 313 R N 0.108 120.715 120.500 0.177 0.000 2.740 313 R HA 0.682 5.034 4.340 0.021 0.000 0.273 313 R C -1.100 175.242 176.300 0.069 0.000 0.998 313 R CA -1.354 54.789 56.100 0.071 0.000 0.900 313 R CB 1.779 32.093 30.300 0.023 0.000 1.223 313 R HN 0.705 nan 8.270 nan 0.000 0.466 314 A N 0.510 123.349 122.820 0.032 0.000 2.498 314 A HA 0.461 4.793 4.320 0.021 0.000 0.239 314 A C 1.233 178.833 177.584 0.027 0.000 1.068 314 A CA 1.147 53.195 52.037 0.018 0.000 0.766 314 A CB -0.246 18.757 19.000 0.005 0.000 1.003 314 A HN 0.981 nan 8.150 nan 0.000 0.497 315 G N 1.530 110.344 108.800 0.024 0.000 2.317 315 G HA2 -0.207 3.765 3.960 0.021 0.000 0.227 315 G HA3 -0.207 3.765 3.960 0.021 0.000 0.227 315 G C 0.110 175.038 174.900 0.046 0.000 1.042 315 G CA 0.330 45.448 45.100 0.029 0.000 0.623 315 G HN 0.858 nan 8.290 nan 0.000 0.509 316 D N 1.257 121.701 120.400 0.073 0.000 2.478 316 D HA 0.370 5.023 4.640 0.021 0.000 0.234 316 D C 0.701 177.051 176.300 0.084 0.000 1.154 316 D CA 0.353 54.422 54.000 0.115 0.000 0.874 316 D CB 0.495 41.420 40.800 0.208 0.000 1.198 316 D HN 0.191 nan 8.370 nan 0.000 0.455 317 I N 3.216 123.839 120.570 0.089 0.000 2.339 317 I HA 0.268 4.451 4.170 0.021 0.000 0.290 317 I C 0.282 176.443 176.117 0.074 0.000 0.994 317 I CA -0.459 60.877 61.300 0.060 0.000 1.191 317 I CB 0.918 38.946 38.000 0.047 0.000 1.343 317 I HN 0.212 nan 8.210 nan 0.000 0.458 318 I N 6.832 127.430 120.570 0.048 0.000 2.315 318 I HA 0.275 4.458 4.170 0.021 0.000 0.291 318 I C -0.128 176.015 176.117 0.044 0.000 1.006 318 I CA -0.524 60.808 61.300 0.054 0.000 1.265 318 I CB 1.121 39.123 38.000 0.002 0.000 1.387 318 I HN 0.234 nan 8.210 nan 0.000 0.475 319 L N 6.648 127.903 121.223 0.053 0.000 2.264 319 L HA 0.618 4.971 4.340 0.021 0.000 0.289 319 L C 0.497 177.399 176.870 0.052 0.000 1.044 319 L CA -0.255 54.612 54.840 0.045 0.000 0.807 319 L CB 1.181 43.266 42.059 0.044 0.000 1.192 319 L HN 0.679 nan 8.230 nan 0.000 0.425 320 G N 3.966 112.795 108.800 0.048 0.000 2.733 320 G HA2 0.808 4.781 3.960 0.021 0.000 0.288 320 G HA3 0.808 4.781 3.960 0.021 0.000 0.288 320 G C -1.259 173.676 174.900 0.057 0.000 1.373 320 G CA -0.511 44.624 45.100 0.059 0.000 0.895 320 G HN 0.408 nan 8.290 nan 0.000 0.479 321 I N 0.057 120.670 120.570 0.071 0.000 2.569 321 I HA 0.714 4.897 4.170 0.021 0.000 0.290 321 I C 0.277 176.438 176.117 0.072 0.000 1.088 321 I CA -0.460 60.881 61.300 0.069 0.000 1.047 321 I CB 2.321 40.385 38.000 0.107 0.000 1.237 321 I HN 0.958 nan 8.210 nan 0.000 0.421 322 G N 4.413 113.244 108.800 0.052 0.000 2.349 322 G HA2 0.332 4.304 3.960 0.021 0.000 0.294 322 G HA3 0.332 4.304 3.960 0.021 0.000 0.294 322 G C -1.840 173.078 174.900 0.029 0.000 1.380 322 G CA -0.926 44.204 45.100 0.050 0.000 0.811 322 G HN 0.419 nan 8.290 nan 0.000 0.519 323 K N 0.657 121.071 120.400 0.024 0.000 2.107 323 K HA 0.410 4.742 4.320 0.021 0.000 0.251 323 K C -1.625 174.981 176.600 0.010 0.000 1.012 323 K CA -1.445 54.850 56.287 0.014 0.000 0.920 323 K CB 1.339 33.846 32.500 0.010 0.000 1.033 323 K HN 0.091 nan 8.250 nan 0.000 0.478 324 P HA -0.282 nan 4.420 nan 0.000 0.216 324 P C 0.950 178.253 177.300 0.004 0.000 1.157 324 P CA 1.451 64.554 63.100 0.005 0.000 0.880 324 P CB 0.244 31.945 31.700 0.002 0.000 0.791 325 E N 0.610 120.811 120.200 0.001 0.000 2.049 325 E HA -0.246 4.116 4.350 0.021 0.000 0.198 325 E C 1.831 178.429 176.600 -0.004 0.000 1.007 325 E CA 1.832 58.230 56.400 -0.002 0.000 0.809 325 E CB -0.939 28.758 29.700 -0.006 0.000 0.749 325 E HN 0.309 nan 8.360 nan 0.000 0.450 326 E N 0.094 120.292 120.200 -0.002 0.000 2.110 326 E HA -0.173 4.189 4.350 0.021 0.000 0.193 326 E C 2.379 178.984 176.600 0.008 0.000 0.988 326 E CA 1.309 57.707 56.400 -0.003 0.000 0.804 326 E CB -0.275 29.428 29.700 0.005 0.000 0.745 326 E HN 0.426 nan 8.360 nan 0.000 0.458 327 I N 1.091 121.669 120.570 0.013 0.000 2.179 327 I HA -0.244 3.939 4.170 0.021 0.000 0.242 327 I C 2.386 178.513 176.117 0.016 0.000 1.088 327 I CA 1.135 62.445 61.300 0.017 0.000 1.357 327 I CB -0.188 37.820 38.000 0.013 0.000 1.051 327 I HN -0.003 nan 8.210 nan 0.000 0.409 328 E N 0.978 121.185 120.200 0.012 0.000 2.118 328 E HA -0.194 4.168 4.350 0.021 0.000 0.195 328 E C 2.239 178.851 176.600 0.019 0.000 0.992 328 E CA 1.253 57.660 56.400 0.013 0.000 0.804 328 E CB -0.094 29.610 29.700 0.008 0.000 0.741 328 E HN 0.316 nan 8.360 nan 0.000 0.458 329 R N -0.356 120.152 120.500 0.013 0.000 2.096 329 R HA -0.114 4.238 4.340 0.021 0.000 0.235 329 R C 2.328 178.661 176.300 0.055 0.000 1.127 329 R CA 1.150 57.259 56.100 0.014 0.000 0.968 329 R CB -0.462 29.824 30.300 -0.023 0.000 0.861 329 R HN 0.162 nan 8.270 nan 0.000 0.440 330 L N 1.653 122.909 121.223 0.055 0.000 2.056 330 L HA -0.135 4.218 4.340 0.021 0.000 0.207 330 L C 1.758 178.679 176.870 0.085 0.000 1.078 330 L CA 1.812 56.711 54.840 0.098 0.000 0.749 330 L CB -0.206 41.891 42.059 0.063 0.000 0.901 330 L HN -0.039 nan 8.230 nan 0.000 0.433 331 K N -0.334 120.093 120.400 0.045 0.000 2.026 331 K HA -0.139 4.193 4.320 0.021 0.000 0.208 331 K C 1.889 178.505 176.600 0.028 0.000 1.048 331 K CA 1.646 57.947 56.287 0.022 0.000 0.929 331 K CB -0.361 32.148 32.500 0.015 0.000 0.713 331 K HN 0.430 nan 8.250 nan 0.000 0.439 332 N N 0.304 119.033 118.700 0.049 0.000 2.188 332 N HA -0.179 4.574 4.740 0.021 0.000 0.184 332 N C 1.764 177.327 175.510 0.090 0.000 1.018 332 N CA 1.030 54.112 53.050 0.053 0.000 0.858 332 N CB -0.360 38.157 38.487 0.051 0.000 0.989 332 N HN 0.221 nan 8.380 nan 0.000 0.426 333 Y N 2.647 122.930 120.300 -0.029 0.000 2.224 333 Y HA -0.054 4.508 4.550 0.021 0.000 0.289 333 Y C 2.163 178.036 175.900 -0.046 0.000 1.146 333 Y CA 0.932 59.012 58.100 -0.033 0.000 1.182 333 Y CB -0.404 38.035 38.460 -0.034 0.000 0.983 333 Y HN 0.083 nan 8.280 nan 0.000 0.524 334 I N -2.413 118.074 120.570 -0.138 0.000 2.928 334 I HA 0.038 4.221 4.170 0.021 0.000 0.266 334 I C 1.234 177.249 176.117 -0.171 0.000 1.234 334 I CA 0.164 61.317 61.300 -0.245 0.000 1.483 334 I CB -0.654 37.244 38.000 -0.171 0.000 1.097 334 I HN -0.080 nan 8.210 nan 0.000 0.455 335 S N 0.000 115.640 115.700 -0.099 0.000 2.498 335 S HA 0.000 4.483 4.470 0.021 0.000 0.327 335 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 335 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517