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 1gwv_1_A DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EKRWQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYHA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCWDY HIGLPADIKL VKMSWQTKEY NVVRNNV 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.617 176.600 0.029 0.000 0.988 82 K CA 0.000 56.348 56.287 0.101 0.000 0.838 82 K CB 0.000 32.587 32.500 0.145 0.000 1.064 83 L N 1.897 123.091 121.223 -0.047 0.000 2.333 83 L HA 0.594 4.932 4.340 -0.004 0.000 0.280 83 L C -1.113 175.742 176.870 -0.024 0.000 1.004 83 L CA -0.277 54.445 54.840 -0.196 0.000 0.820 83 L CB 1.703 43.390 42.059 -0.619 0.000 1.247 83 L HN 0.087 nan 8.230 nan 0.000 0.416 84 K N 3.259 123.667 120.400 0.013 0.000 2.156 84 K HA 0.245 4.563 4.320 -0.004 0.000 0.250 84 K C 0.705 177.342 176.600 0.062 0.000 0.955 84 K CA -0.624 55.692 56.287 0.048 0.000 0.855 84 K CB 1.914 34.428 32.500 0.024 0.000 1.101 84 K HN 0.722 nan 8.250 nan 0.000 0.434 85 L N 3.032 124.270 121.223 0.026 0.000 2.013 85 L HA -0.252 4.086 4.340 -0.004 0.000 0.212 85 L C 2.023 178.689 176.870 -0.341 0.000 1.073 85 L CA 2.617 57.357 54.840 -0.165 0.000 0.753 85 L CB -0.759 41.240 42.059 -0.100 0.000 0.890 85 L HN 0.839 nan 8.230 nan 0.000 0.432 86 S N -1.843 113.769 115.700 -0.147 0.000 2.465 86 S HA -0.184 4.283 4.470 -0.004 0.000 0.241 86 S C 1.596 176.135 174.600 -0.102 0.000 1.000 86 S CA 1.161 59.286 58.200 -0.125 0.000 0.964 86 S CB -0.783 62.387 63.200 -0.050 0.000 0.763 86 S HN 0.534 nan 8.310 nan 0.000 0.512 87 D N 0.954 121.318 120.400 -0.060 0.000 2.219 87 D HA -0.021 4.617 4.640 -0.004 0.000 0.205 87 D C 1.577 177.961 176.300 0.141 0.000 0.970 87 D CA 1.284 55.312 54.000 0.046 0.000 0.851 87 D CB -0.156 40.697 40.800 0.089 0.000 0.943 87 D HN 0.903 nan 8.370 nan 0.000 0.488 88 W N -1.635 119.708 121.300 0.072 0.000 2.199 88 W HA 0.292 4.950 4.660 -0.003 0.000 0.264 88 W C -0.574 176.080 176.519 0.226 0.000 0.923 88 W CA -0.516 56.903 57.345 0.123 0.000 1.221 88 W CB -0.161 29.366 29.460 0.112 0.000 0.974 88 W HN -0.258 nan 8.180 nan 0.000 0.562 89 F N 4.384 123.806 119.950 -0.880 0.000 2.444 89 F HA 0.529 5.054 4.527 -0.004 0.000 0.342 89 F C -0.754 174.818 175.800 -0.380 0.000 1.121 89 F CA -1.560 55.947 58.000 -0.821 0.000 0.997 89 F CB 1.093 39.188 39.000 -1.508 0.000 1.130 89 F HN -0.225 nan 8.300 nan 0.000 0.454 90 N N 8.304 126.512 118.700 -0.821 0.000 2.623 90 N HA 0.331 5.069 4.740 -0.004 0.000 0.256 90 N C -2.190 172.810 175.510 -0.850 0.000 1.045 90 N CA -2.333 50.330 53.050 -0.646 0.000 0.863 90 N CB 1.914 40.249 38.487 -0.252 0.000 1.182 90 N HN 0.289 nan 8.380 nan 0.000 0.523 91 P HA -0.074 nan 4.420 nan 0.000 0.220 91 P C 1.060 178.023 177.300 -0.562 0.000 1.148 91 P CA 0.880 63.471 63.100 -0.848 0.000 0.803 91 P CB 0.019 31.247 31.700 -0.788 0.000 0.782 92 F N 0.605 120.396 119.950 -0.266 0.000 2.451 92 F HA -0.034 4.490 4.527 -0.004 0.000 0.299 92 F C 2.253 177.958 175.800 -0.160 0.000 1.101 92 F CA 0.647 58.540 58.000 -0.179 0.000 1.436 92 F CB -0.540 38.370 39.000 -0.149 0.000 1.074 92 F HN -0.180 nan 8.300 nan 0.000 0.553 93 K N 0.195 120.565 120.400 -0.049 0.000 2.211 93 K HA 0.007 4.325 4.320 -0.004 0.000 0.203 93 K C 0.524 177.080 176.600 -0.074 0.000 1.050 93 K CA 0.801 57.055 56.287 -0.056 0.000 0.945 93 K CB -0.035 32.417 32.500 -0.080 0.000 0.732 93 K HN 0.091 nan 8.250 nan 0.000 0.451 94 R N 0.913 121.341 120.500 -0.120 0.000 2.564 94 R HA 0.163 4.501 4.340 -0.004 0.000 0.282 94 R C -2.032 174.144 176.300 -0.207 0.000 1.573 94 R CA -1.587 54.410 56.100 -0.171 0.000 1.588 94 R CB 0.779 30.951 30.300 -0.214 0.000 1.154 94 R HN -0.004 nan 8.270 nan 0.000 0.606 95 P HA -0.068 nan 4.420 nan 0.000 0.223 95 P C 0.325 177.548 177.300 -0.127 0.000 1.151 95 P CA 0.844 63.883 63.100 -0.101 0.000 0.787 95 P CB 0.634 32.320 31.700 -0.023 0.000 0.788 96 E N 0.309 120.412 120.200 -0.161 0.000 2.476 96 E HA 0.093 4.441 4.350 -0.004 0.000 0.191 96 E C 0.816 177.288 176.600 -0.214 0.000 1.064 96 E CA 0.061 56.370 56.400 -0.152 0.000 0.866 96 E CB 0.220 29.845 29.700 -0.126 0.000 0.952 96 E HN 0.275 nan 8.360 nan 0.000 0.492 97 V N -3.238 116.472 119.914 -0.340 0.000 3.007 97 V HA 0.438 4.556 4.120 -0.004 0.000 0.311 97 V C 0.270 176.195 176.094 -0.281 0.000 1.120 97 V CA -1.281 60.754 62.300 -0.443 0.000 0.980 97 V CB 1.984 33.074 31.823 -1.221 0.000 1.033 97 V HN -0.255 nan 8.190 nan 0.000 0.429 98 V N 3.549 123.449 119.914 -0.023 0.000 2.509 98 V HA 0.182 4.299 4.120 -0.004 0.000 0.297 98 V C 1.610 177.800 176.094 0.159 0.000 1.014 98 V CA 1.358 63.734 62.300 0.128 0.000 1.127 98 V CB 0.435 32.453 31.823 0.324 0.000 0.925 98 V HN 1.249 nan 8.190 nan 0.000 0.480 99 T N 1.189 115.800 114.554 0.096 0.000 3.004 99 T HA 0.473 4.821 4.350 -0.004 0.000 0.266 99 T C -0.023 174.803 174.700 0.209 0.000 0.986 99 T CA -0.215 62.012 62.100 0.212 0.000 0.902 99 T CB 0.271 69.187 68.868 0.079 0.000 1.118 99 T HN 0.408 nan 8.240 nan 0.000 0.522 100 M N 2.763 122.411 119.600 0.079 0.000 2.421 100 M HA 0.526 5.004 4.480 -0.004 0.000 0.287 100 M C -0.703 175.551 176.300 -0.076 0.000 1.183 100 M CA -0.253 55.043 55.300 -0.007 0.000 0.916 100 M CB 2.350 34.943 32.600 -0.012 0.000 1.701 100 M HN 0.261 nan 8.290 nan 0.000 0.470 101 T N -0.347 114.045 114.554 -0.270 0.000 2.881 101 T HA 0.460 4.808 4.350 -0.004 0.000 0.278 101 T C 0.729 175.230 174.700 -0.332 0.000 0.982 101 T CA -0.513 61.308 62.100 -0.464 0.000 0.989 101 T CB 0.942 68.958 68.868 -1.420 0.000 1.058 101 T HN 0.852 nan 8.240 nan 0.000 0.529 102 K N -0.449 119.845 120.400 -0.176 0.000 2.362 102 K HA -0.043 4.275 4.320 -0.004 0.000 0.200 102 K C 1.025 177.728 176.600 0.172 0.000 1.046 102 K CA 0.872 57.192 56.287 0.056 0.000 0.952 102 K CB -0.437 32.161 32.500 0.164 0.000 0.753 102 K HN 0.882 nan 8.250 nan 0.000 0.466 103 W N 1.156 122.518 121.300 0.103 0.000 3.325 103 W HA 0.417 5.074 4.660 -0.004 0.000 0.370 103 W C -0.557 176.007 176.519 0.075 0.000 1.169 103 W CA -0.952 56.443 57.345 0.083 0.000 1.874 103 W CB 0.500 30.012 29.460 0.086 0.000 1.076 103 W HN -0.160 nan 8.180 nan 0.000 0.684 104 K N -0.586 119.797 120.400 -0.028 0.000 3.281 104 K HA -0.235 4.083 4.320 -0.004 0.000 0.295 104 K C 0.229 176.781 176.600 -0.079 0.000 1.233 104 K CA 1.304 57.570 56.287 -0.035 0.000 0.866 104 K CB -2.206 30.327 32.500 0.055 0.000 1.265 104 K HN 0.517 nan 8.250 nan 0.000 0.482 105 A N 1.780 124.445 122.820 -0.259 0.000 2.331 105 A HA 0.557 4.874 4.320 -0.004 0.000 0.283 105 A C -1.917 175.529 177.584 -0.230 0.000 1.142 105 A CA -1.160 50.779 52.037 -0.163 0.000 0.812 105 A CB 0.556 19.520 19.000 -0.060 0.000 1.074 105 A HN -0.026 nan 8.150 nan 0.000 0.497 106 P HA 0.322 nan 4.420 nan 0.000 0.277 106 P C -0.845 176.261 177.300 -0.322 0.000 1.240 106 P CA -0.209 62.620 63.100 -0.452 0.000 0.798 106 P CB 1.340 32.382 31.700 -1.097 0.000 0.979 107 V N 3.240 123.048 119.914 -0.177 0.000 2.326 107 V HA 0.101 4.219 4.120 -0.004 0.000 0.281 107 V C 0.398 176.559 176.094 0.111 0.000 1.015 107 V CA -0.813 61.458 62.300 -0.048 0.000 0.823 107 V CB 1.589 33.475 31.823 0.106 0.000 1.009 107 V HN 0.262 nan 8.190 nan 0.000 0.436 108 V N 5.092 124.975 119.914 -0.052 0.000 2.421 108 V HA 0.182 4.300 4.120 -0.004 0.000 0.271 108 V C -0.311 175.879 176.094 0.160 0.000 1.031 108 V CA 0.019 62.403 62.300 0.140 0.000 1.032 108 V CB -0.107 31.688 31.823 -0.047 0.000 1.009 108 V HN 0.816 nan 8.190 nan 0.000 0.477 109 W N 2.154 123.661 121.300 0.345 0.000 2.719 109 W HA 0.554 5.212 4.660 -0.004 0.000 0.352 109 W C 0.249 176.972 176.519 0.339 0.000 1.085 109 W CA -0.979 56.528 57.345 0.270 0.000 1.187 109 W CB 0.995 30.542 29.460 0.144 0.000 1.417 109 W HN 0.434 nan 8.180 nan 0.000 0.557 110 E N 0.722 121.205 120.200 0.472 0.000 2.465 110 E HA 0.335 4.683 4.350 -0.004 0.000 0.260 110 E C 1.037 177.732 176.600 0.157 0.000 0.980 110 E CA 1.881 58.470 56.400 0.315 0.000 0.927 110 E CB 0.306 30.098 29.700 0.155 0.000 0.934 110 E HN 0.655 nan 8.360 nan 0.000 0.459 111 G N 2.991 111.749 108.800 -0.070 0.000 2.254 111 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.225 111 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.225 111 G C 1.046 175.882 174.900 -0.106 0.000 1.003 111 G CA 0.839 45.869 45.100 -0.116 0.000 0.622 111 G HN 0.840 nan 8.290 nan 0.000 0.507 112 T N -1.325 113.250 114.554 0.035 0.000 3.067 112 T HA 0.428 4.776 4.350 -0.004 0.000 0.257 112 T C 0.985 175.790 174.700 0.175 0.000 1.105 112 T CA 1.165 63.290 62.100 0.041 0.000 1.104 112 T CB -0.146 68.820 68.868 0.164 0.000 0.925 112 T HN 1.335 nan 8.240 nan 0.000 0.498 113 Y N 0.214 120.708 120.300 0.322 0.000 2.457 113 Y HA 0.732 5.280 4.550 -0.004 0.000 0.333 113 Y C -0.240 175.848 175.900 0.313 0.000 1.119 113 Y CA -2.295 56.082 58.100 0.462 0.000 1.143 113 Y CB 0.810 39.590 38.460 0.533 0.000 1.230 113 Y HN -0.146 nan 8.280 nan 0.000 0.469 114 N N 3.342 122.346 118.700 0.507 0.000 2.936 114 N HA 0.160 4.898 4.740 -0.004 0.000 0.243 114 N C 0.777 176.520 175.510 0.388 0.000 1.149 114 N CA -0.262 52.982 53.050 0.323 0.000 0.914 114 N CB 0.302 38.951 38.487 0.270 0.000 1.179 114 N HN 0.989 nan 8.380 nan 0.000 0.502 115 R N 2.034 122.804 120.500 0.449 0.000 2.103 115 R HA -0.164 4.173 4.340 -0.004 0.000 0.242 115 R C 1.666 178.106 176.300 0.233 0.000 1.142 115 R CA 2.013 58.318 56.100 0.341 0.000 0.960 115 R CB -0.023 30.487 30.300 0.350 0.000 0.858 115 R HN 0.503 nan 8.270 nan 0.000 0.439 116 A N 0.046 122.985 122.820 0.197 0.000 1.917 116 A HA -0.147 4.170 4.320 -0.004 0.000 0.219 116 A C 2.264 179.944 177.584 0.160 0.000 1.182 116 A CA 1.791 53.921 52.037 0.155 0.000 0.633 116 A CB -0.603 18.468 19.000 0.119 0.000 0.819 116 A HN 0.255 nan 8.150 nan 0.000 0.448 117 V N -0.098 119.920 119.914 0.173 0.000 2.427 117 V HA -0.220 3.898 4.120 -0.004 0.000 0.248 117 V C 2.509 178.705 176.094 0.170 0.000 1.051 117 V CA 1.870 64.269 62.300 0.165 0.000 1.048 117 V CB -0.581 31.351 31.823 0.182 0.000 0.666 117 V HN 0.570 nan 8.190 nan 0.000 0.456 118 L N -0.742 120.592 121.223 0.186 0.000 2.131 118 L HA -0.093 4.245 4.340 -0.004 0.000 0.206 118 L C 2.328 179.405 176.870 0.344 0.000 1.087 118 L CA 1.218 56.171 54.840 0.189 0.000 0.767 118 L CB -0.673 41.455 42.059 0.115 0.000 0.917 118 L HN 0.295 nan 8.230 nan 0.000 0.441 119 D N 0.084 120.663 120.400 0.298 0.000 2.144 119 D HA -0.193 4.445 4.640 -0.004 0.000 0.199 119 D C 1.864 178.354 176.300 0.318 0.000 0.984 119 D CA 1.263 55.485 54.000 0.369 0.000 0.834 119 D CB -0.111 40.848 40.800 0.265 0.000 0.955 119 D HN 0.254 nan 8.370 nan 0.000 0.465 120 N N -0.244 118.585 118.700 0.215 0.000 2.080 120 N HA -0.206 4.531 4.740 -0.004 0.000 0.189 120 N C 1.852 177.453 175.510 0.152 0.000 1.036 120 N CA 0.941 54.085 53.050 0.156 0.000 0.846 120 N CB -0.469 38.093 38.487 0.125 0.000 1.015 120 N HN 0.145 nan 8.380 nan 0.000 0.423 121 Y N -0.121 120.183 120.300 0.007 0.000 2.151 121 Y HA -0.283 4.265 4.550 -0.003 0.000 0.284 121 Y C 1.601 177.430 175.900 -0.118 0.000 1.166 121 Y CA 1.882 59.917 58.100 -0.107 0.000 1.163 121 Y CB -0.643 37.661 38.460 -0.261 0.000 0.974 121 Y HN 0.260 nan 8.280 nan 0.000 0.511 122 Y N -0.797 119.508 120.300 0.008 0.000 2.286 122 Y HA -0.013 4.535 4.550 -0.004 0.000 0.293 122 Y C 2.632 178.545 175.900 0.022 0.000 1.124 122 Y CA 0.567 58.618 58.100 -0.081 0.000 1.178 122 Y CB -0.494 37.937 38.460 -0.049 0.000 1.010 122 Y HN 0.217 nan 8.280 nan 0.000 0.536 123 A N 0.514 123.504 122.820 0.284 0.000 1.972 123 A HA -0.203 4.115 4.320 -0.004 0.000 0.219 123 A C 2.029 179.656 177.584 0.071 0.000 1.169 123 A CA 1.629 53.777 52.037 0.185 0.000 0.635 123 A CB -0.407 18.654 19.000 0.102 0.000 0.810 123 A HN 0.382 nan 8.150 nan 0.000 0.446 124 K N -0.584 119.823 120.400 0.011 0.000 2.217 124 K HA -0.075 4.243 4.320 -0.004 0.000 0.202 124 K C 1.762 178.329 176.600 -0.056 0.000 1.051 124 K CA 1.168 57.437 56.287 -0.031 0.000 0.952 124 K CB -0.078 32.391 32.500 -0.052 0.000 0.736 124 K HN 0.589 nan 8.250 nan 0.000 0.453 125 Q N 0.691 120.437 119.800 -0.089 0.000 2.403 125 Q HA 0.041 4.378 4.340 -0.004 0.000 0.203 125 Q C -0.580 175.426 176.000 0.010 0.000 0.932 125 Q CA 0.106 55.867 55.803 -0.069 0.000 0.945 125 Q CB 0.224 28.891 28.738 -0.119 0.000 1.045 125 Q HN 0.120 nan 8.270 nan 0.000 0.511 126 K N 1.265 121.689 120.400 0.041 0.000 3.257 126 K HA -0.190 4.128 4.320 -0.004 0.000 0.270 126 K C -0.050 176.593 176.600 0.072 0.000 0.984 126 K CA 0.320 56.642 56.287 0.057 0.000 0.739 126 K CB -2.130 30.388 32.500 0.029 0.000 1.351 126 K HN 0.447 nan 8.250 nan 0.000 0.463 127 I N -2.628 118.010 120.570 0.112 0.000 2.823 127 I HA 0.269 4.437 4.170 -0.004 0.000 0.290 127 I C 0.225 176.392 176.117 0.082 0.000 1.091 127 I CA -0.126 61.235 61.300 0.102 0.000 1.365 127 I CB 1.215 39.302 38.000 0.145 0.000 1.427 127 I HN -0.059 nan 8.210 nan 0.000 0.583 128 T N 4.396 118.991 114.554 0.068 0.000 2.848 128 T HA 0.525 4.873 4.350 -0.004 0.000 0.285 128 T C -0.456 174.298 174.700 0.090 0.000 0.995 128 T CA -0.455 61.683 62.100 0.063 0.000 0.970 128 T CB 1.838 70.740 68.868 0.057 0.000 0.976 128 T HN 0.445 nan 8.240 nan 0.000 0.441 129 V N 2.470 122.437 119.914 0.088 0.000 2.417 129 V HA 0.789 4.907 4.120 -0.004 0.000 0.291 129 V C 0.705 176.951 176.094 0.254 0.000 1.024 129 V CA -0.696 61.709 62.300 0.175 0.000 0.861 129 V CB 1.663 33.530 31.823 0.073 0.000 0.985 129 V HN 1.026 nan 8.190 nan 0.000 0.436 130 G N 3.314 112.312 108.800 0.330 0.000 2.417 130 G HA2 0.691 4.649 3.960 -0.004 0.000 0.334 130 G HA3 0.691 4.649 3.960 -0.004 0.000 0.334 130 G C -1.560 173.596 174.900 0.426 0.000 1.150 130 G CA -0.531 44.785 45.100 0.360 0.000 0.923 130 G HN 0.611 nan 8.290 nan 0.000 0.485 131 L N 1.425 122.859 121.223 0.351 0.000 2.439 131 L HA 0.663 5.001 4.340 -0.004 0.000 0.270 131 L C 0.240 177.301 176.870 0.319 0.000 0.972 131 L CA -0.484 54.519 54.840 0.271 0.000 0.836 131 L CB 2.055 44.117 42.059 0.006 0.000 1.255 131 L HN 0.706 nan 8.230 nan 0.000 0.404 132 T N 1.964 116.650 114.554 0.220 0.000 2.867 132 T HA 0.771 5.119 4.350 -0.004 0.000 0.282 132 T C -0.694 174.010 174.700 0.007 0.000 1.000 132 T CA -0.735 61.443 62.100 0.129 0.000 1.042 132 T CB 1.657 70.556 68.868 0.051 0.000 0.973 132 T HN 0.720 nan 8.240 nan 0.000 0.465 133 V N 3.723 123.571 119.914 -0.109 0.000 2.777 133 V HA 0.635 4.753 4.120 -0.004 0.000 0.306 133 V C -1.881 174.071 176.094 -0.237 0.000 1.112 133 V CA -1.065 61.106 62.300 -0.215 0.000 0.917 133 V CB 1.471 32.972 31.823 -0.538 0.000 1.018 133 V HN 0.909 nan 8.190 nan 0.000 0.426 134 F N 4.576 124.396 119.950 -0.215 0.000 2.397 134 F HA 0.862 5.387 4.527 -0.003 0.000 0.331 134 F C 0.623 176.341 175.800 -0.137 0.000 1.090 134 F CA -0.066 57.841 58.000 -0.155 0.000 1.065 134 F CB 2.151 41.062 39.000 -0.148 0.000 1.184 134 F HN 0.698 nan 8.300 nan 0.000 0.499 135 A N 2.713 125.572 122.820 0.065 0.000 2.684 135 A HA 0.649 4.966 4.320 -0.004 0.000 0.289 135 A C -1.767 175.868 177.584 0.085 0.000 1.139 135 A CA -0.482 51.608 52.037 0.087 0.000 0.793 135 A CB 0.287 19.324 19.000 0.062 0.000 1.334 135 A HN 0.472 nan 8.150 nan 0.000 0.408 136 V N 2.025 121.982 119.914 0.073 0.000 2.459 136 V HA 0.852 4.969 4.120 -0.004 0.000 0.295 136 V C 1.046 177.213 176.094 0.123 0.000 1.029 136 V CA 0.742 63.082 62.300 0.067 0.000 0.874 136 V CB 0.902 32.742 31.823 0.027 0.000 0.985 136 V HN 2.248 nan 8.190 nan 0.000 0.438 137 G N 5.125 113.998 108.800 0.123 0.000 2.598 137 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.244 137 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.244 137 G C 0.454 175.464 174.900 0.185 0.000 1.302 137 G CA 0.103 45.295 45.100 0.153 0.000 0.903 137 G HN 0.617 nan 8.290 nan 0.000 0.575 138 R N -0.408 120.201 120.500 0.182 0.000 2.341 138 R HA -0.000 4.337 4.340 -0.004 0.000 0.213 138 R C 2.075 178.442 176.300 0.111 0.000 1.082 138 R CA 1.568 57.746 56.100 0.131 0.000 1.017 138 R CB -0.893 29.462 30.300 0.092 0.000 0.860 138 R HN 0.667 nan 8.270 nan 0.000 0.473 139 Y N 0.491 120.826 120.300 0.058 0.000 2.403 139 Y HA -0.125 4.423 4.550 -0.004 0.000 0.291 139 Y C 2.202 178.161 175.900 0.098 0.000 1.143 139 Y CA 0.732 58.911 58.100 0.131 0.000 1.257 139 Y CB -0.201 38.370 38.460 0.184 0.000 0.984 139 Y HN -0.038 nan 8.280 nan 0.000 0.550 140 I N -0.067 120.623 120.570 0.199 0.000 2.072 140 I HA -0.291 3.876 4.170 -0.004 0.000 0.235 140 I C 2.022 178.165 176.117 0.044 0.000 1.058 140 I CA 1.592 62.956 61.300 0.106 0.000 1.320 140 I CB -0.348 37.695 38.000 0.071 0.000 1.047 140 I HN 0.103 nan 8.210 nan 0.000 0.397 141 E N -0.112 120.093 120.200 0.009 0.000 2.160 141 E HA -0.227 4.121 4.350 -0.004 0.000 0.195 141 E C 2.146 178.648 176.600 -0.162 0.000 0.991 141 E CA 1.050 57.413 56.400 -0.062 0.000 0.810 141 E CB -0.158 29.498 29.700 -0.074 0.000 0.742 141 E HN 0.470 nan 8.360 nan 0.000 0.466 142 H N -1.926 116.958 119.070 -0.309 0.000 2.436 142 H HA -0.002 4.552 4.556 -0.004 0.000 0.294 142 H C 0.810 175.751 175.328 -0.645 0.000 1.048 142 H CA 1.326 56.993 56.048 -0.634 0.000 1.353 142 H CB 0.425 29.489 29.762 -1.164 0.000 1.414 142 H HN 0.338 nan 8.280 nan 0.000 0.536 143 Y N -2.175 118.199 120.300 0.123 0.000 2.438 143 Y HA 0.004 4.552 4.550 -0.004 0.000 0.274 143 Y C 1.944 177.911 175.900 0.111 0.000 1.085 143 Y CA -0.334 57.831 58.100 0.108 0.000 1.199 143 Y CB 0.168 38.687 38.460 0.097 0.000 1.317 143 Y HN -0.079 nan 8.280 nan 0.000 0.545 144 L N 1.740 123.088 121.223 0.208 0.000 2.013 144 L HA -0.225 4.113 4.340 -0.004 0.000 0.212 144 L C 2.349 179.306 176.870 0.145 0.000 1.073 144 L CA 2.222 57.146 54.840 0.140 0.000 0.753 144 L CB -0.564 41.531 42.059 0.060 0.000 0.890 144 L HN 0.380 nan 8.230 nan 0.000 0.432 145 E N -0.839 119.423 120.200 0.102 0.000 2.051 145 E HA -0.262 4.085 4.350 -0.004 0.000 0.192 145 E C 2.073 178.741 176.600 0.113 0.000 0.991 145 E CA 1.484 57.934 56.400 0.084 0.000 0.799 145 E CB -0.184 29.546 29.700 0.051 0.000 0.748 145 E HN 0.625 nan 8.360 nan 0.000 0.449 146 E N -0.433 119.856 120.200 0.149 0.000 2.118 146 E HA -0.193 4.154 4.350 -0.004 0.000 0.195 146 E C 1.868 178.581 176.600 0.187 0.000 0.992 146 E CA 1.115 57.612 56.400 0.162 0.000 0.804 146 E CB -0.207 29.609 29.700 0.194 0.000 0.741 146 E HN 0.312 nan 8.360 nan 0.000 0.458 147 F N 1.196 121.195 119.950 0.081 0.000 2.075 147 F HA -0.181 4.343 4.527 -0.005 0.000 0.297 147 F C 1.972 177.772 175.800 -0.000 0.000 1.113 147 F CA 1.294 59.331 58.000 0.063 0.000 1.218 147 F CB -0.141 38.870 39.000 0.019 0.000 0.984 147 F HN -0.079 nan 8.300 nan 0.000 0.472 148 L N -0.512 120.766 121.223 0.092 0.000 2.083 148 L HA -0.212 4.126 4.340 -0.004 0.000 0.209 148 L C 2.348 179.109 176.870 -0.181 0.000 1.083 148 L CA 1.710 56.443 54.840 -0.178 0.000 0.752 148 L CB -1.146 40.867 42.059 -0.076 0.000 0.899 148 L HN 0.170 nan 8.230 nan 0.000 0.433 149 T N -0.677 113.849 114.554 -0.046 0.000 2.746 149 T HA -0.162 4.186 4.350 -0.004 0.000 0.267 149 T C 2.118 176.793 174.700 -0.041 0.000 1.039 149 T CA 1.707 63.797 62.100 -0.017 0.000 1.142 149 T CB -0.156 68.729 68.868 0.029 0.000 0.866 149 T HN 0.548 nan 8.240 nan 0.000 0.444 150 S N 1.661 117.348 115.700 -0.021 0.000 2.395 150 S HA 0.142 4.610 4.470 -0.004 0.000 0.225 150 S C 2.437 176.956 174.600 -0.135 0.000 1.027 150 S CA 0.745 58.987 58.200 0.070 0.000 0.965 150 S CB -0.526 62.823 63.200 0.248 0.000 0.812 150 S HN 0.465 nan 8.310 nan 0.000 0.482 151 A N 2.879 125.434 122.820 -0.443 0.000 1.902 151 A HA -0.134 4.183 4.320 -0.004 0.000 0.217 151 A C 2.101 179.525 177.584 -0.267 0.000 1.181 151 A CA 1.884 53.379 52.037 -0.904 0.000 0.623 151 A CB -1.385 16.984 19.000 -1.050 0.000 0.818 151 A HN 0.644 nan 8.150 nan 0.000 0.443 152 N N -0.172 118.479 118.700 -0.081 0.000 2.149 152 N HA -0.210 4.527 4.740 -0.004 0.000 0.188 152 N C 1.649 177.148 175.510 -0.020 0.000 1.019 152 N CA 2.176 55.303 53.050 0.129 0.000 0.857 152 N CB -0.243 38.301 38.487 0.094 0.000 0.997 152 N HN 0.582 nan 8.380 nan 0.000 0.426 153 K N -1.812 118.497 120.400 -0.152 0.000 2.262 153 K HA -0.020 4.298 4.320 -0.004 0.000 0.200 153 K C 0.897 177.239 176.600 -0.429 0.000 1.049 153 K CA 0.755 56.862 56.287 -0.299 0.000 0.979 153 K CB 0.088 32.346 32.500 -0.403 0.000 0.773 153 K HN 0.371 nan 8.250 nan 0.000 0.474 154 H N -1.664 117.343 119.070 -0.106 0.000 3.058 154 H HA 0.062 4.616 4.556 -0.004 0.000 0.258 154 H C -0.535 174.746 175.328 -0.078 0.000 1.015 154 H CA -0.285 55.724 56.048 -0.064 0.000 1.210 154 H CB 0.276 30.058 29.762 0.033 0.000 1.481 154 H HN 0.033 nan 8.280 nan 0.000 0.492 155 F N 3.275 123.015 119.950 -0.350 0.000 2.445 155 F HA 0.192 4.716 4.527 -0.005 0.000 0.359 155 F C 0.752 176.515 175.800 -0.061 0.000 1.101 155 F CA -0.750 57.077 58.000 -0.289 0.000 1.177 155 F CB 0.469 39.147 39.000 -0.537 0.000 1.110 155 F HN -0.041 nan 8.300 nan 0.000 0.522 156 M N 5.415 124.668 119.600 -0.579 0.000 2.169 156 M HA -0.189 4.289 4.480 -0.004 0.000 0.196 156 M C -0.558 175.676 176.300 -0.110 0.000 0.355 156 M CA 0.397 55.425 55.300 -0.454 0.000 0.396 156 M CB -2.872 29.254 32.600 -0.790 0.000 1.125 156 M HN 0.190 nan 8.290 nan 0.000 0.939 157 V N 0.235 120.129 119.914 -0.034 0.000 2.599 157 V HA 0.390 4.508 4.120 -0.004 0.000 0.300 157 V C 1.675 177.758 176.094 -0.019 0.000 1.034 157 V CA 1.403 63.694 62.300 -0.016 0.000 1.115 157 V CB 0.894 32.712 31.823 -0.008 0.000 0.934 157 V HN 1.001 nan 8.190 nan 0.000 0.485 158 G N 3.324 112.053 108.800 -0.117 0.000 2.176 158 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.232 158 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.232 158 G C -0.012 174.530 174.900 -0.597 0.000 0.986 158 G CA -0.028 44.886 45.100 -0.310 0.000 0.643 158 G HN 0.796 nan 8.290 nan 0.000 0.522 159 H N -0.374 118.650 119.070 -0.077 0.000 2.895 159 H HA 0.389 4.943 4.556 -0.004 0.000 0.373 159 H C -2.824 172.450 175.328 -0.090 0.000 1.174 159 H CA -1.827 54.176 56.048 -0.075 0.000 1.144 159 H CB 2.045 31.751 29.762 -0.094 0.000 1.793 159 H HN -0.006 nan 8.280 nan 0.000 0.551 160 P HA 0.029 nan 4.420 nan 0.000 0.267 160 P C -0.605 176.675 177.300 -0.034 0.000 1.205 160 P CA 0.132 63.223 63.100 -0.016 0.000 0.765 160 P CB 0.648 32.348 31.700 0.000 0.000 0.828 161 V N 5.819 125.664 119.914 -0.115 0.000 2.709 161 V HA 0.439 4.557 4.120 -0.004 0.000 0.308 161 V C -0.151 175.746 176.094 -0.328 0.000 1.062 161 V CA -0.552 61.646 62.300 -0.171 0.000 0.901 161 V CB 2.030 33.728 31.823 -0.208 0.000 1.003 161 V HN 0.354 nan 8.190 nan 0.000 0.425 162 I N 4.808 125.198 120.570 -0.301 0.000 2.418 162 I HA 0.457 4.625 4.170 -0.004 0.000 0.287 162 I C -0.940 174.882 176.117 -0.491 0.000 1.008 162 I CA -0.255 60.800 61.300 -0.409 0.000 1.104 162 I CB 1.608 39.386 38.000 -0.370 0.000 1.264 162 I HN 0.429 nan 8.210 nan 0.000 0.438 163 F N 5.486 125.330 119.950 -0.177 0.000 2.411 163 F HA 0.349 4.874 4.527 -0.004 0.000 0.355 163 F C -0.334 175.348 175.800 -0.197 0.000 1.117 163 F CA -0.648 57.286 58.000 -0.110 0.000 1.139 163 F CB 0.706 39.762 39.000 0.093 0.000 1.120 163 F HN 0.332 nan 8.300 nan 0.000 0.493 164 Y N 4.590 125.060 120.300 0.284 0.000 2.491 164 Y HA 0.424 4.971 4.550 -0.005 0.000 0.334 164 Y C 0.025 175.929 175.900 0.007 0.000 0.969 164 Y CA -0.732 57.477 58.100 0.182 0.000 1.241 164 Y CB 0.544 39.096 38.460 0.152 0.000 1.105 164 Y HN 0.360 nan 8.280 nan 0.000 0.503 165 I N 4.888 125.503 120.570 0.075 0.000 2.297 165 I HA 0.224 4.391 4.170 -0.004 0.000 0.291 165 I C -0.509 175.523 176.117 -0.143 0.000 1.033 165 I CA -0.511 60.724 61.300 -0.108 0.000 1.253 165 I CB 0.757 38.633 38.000 -0.207 0.000 1.396 165 I HN 0.477 nan 8.210 nan 0.000 0.476 166 M N 8.195 127.583 119.600 -0.353 0.000 2.080 166 M HA 0.305 4.783 4.480 -0.004 0.000 0.350 166 M C -0.380 175.786 176.300 -0.224 0.000 1.143 166 M CA -0.478 54.563 55.300 -0.432 0.000 1.064 166 M CB 0.967 32.850 32.600 -1.195 0.000 1.429 166 M HN 0.414 nan 8.290 nan 0.000 0.418 167 V N 0.488 120.347 119.914 -0.093 0.000 2.914 167 V HA 0.665 4.783 4.120 -0.004 0.000 0.314 167 V C 0.428 176.528 176.094 0.009 0.000 1.084 167 V CA -0.773 61.510 62.300 -0.029 0.000 0.963 167 V CB 2.060 33.862 31.823 -0.034 0.000 1.025 167 V HN 0.811 nan 8.190 nan 0.000 0.432 168 D N 0.536 120.953 120.400 0.030 0.000 2.347 168 D HA 0.018 4.656 4.640 -0.004 0.000 0.213 168 D C 0.064 176.381 176.300 0.028 0.000 0.985 168 D CA 0.663 54.685 54.000 0.037 0.000 0.879 168 D CB 0.472 41.299 40.800 0.045 0.000 0.919 168 D HN 0.707 nan 8.370 nan 0.000 0.526 169 D N 0.098 120.510 120.400 0.020 0.000 2.323 169 D HA 0.099 4.737 4.640 -0.004 0.000 0.242 169 D C 0.955 177.255 176.300 0.000 0.000 1.347 169 D CA -0.626 53.382 54.000 0.014 0.000 0.988 169 D CB 1.664 42.475 40.800 0.019 0.000 1.314 169 D HN -0.250 nan 8.370 nan 0.000 0.564 170 V N 2.466 122.375 119.914 -0.007 0.000 2.720 170 V HA -0.188 3.929 4.120 -0.004 0.000 0.256 170 V C 2.392 178.474 176.094 -0.020 0.000 1.082 170 V CA 2.020 64.305 62.300 -0.024 0.000 1.101 170 V CB -0.795 31.012 31.823 -0.028 0.000 0.693 170 V HN 0.675 nan 8.190 nan 0.000 0.479 171 S N 0.818 116.513 115.700 -0.009 0.000 2.447 171 S HA -0.140 4.328 4.470 -0.004 0.000 0.233 171 S C 1.842 176.438 174.600 -0.006 0.000 1.006 171 S CA 0.904 59.101 58.200 -0.005 0.000 0.957 171 S CB -0.345 62.855 63.200 -0.000 0.000 0.773 171 S HN 0.668 nan 8.310 nan 0.000 0.507 172 R N 0.182 120.679 120.500 -0.005 0.000 2.362 172 R HA 0.356 4.694 4.340 -0.004 0.000 0.227 172 R C 0.301 176.594 176.300 -0.012 0.000 0.905 172 R CA -0.122 55.975 56.100 -0.004 0.000 1.067 172 R CB -0.097 30.206 30.300 0.004 0.000 1.078 172 R HN 0.528 nan 8.270 nan 0.000 0.516 173 M N 3.160 122.745 119.600 -0.025 0.000 2.227 173 M HA 0.192 4.670 4.480 -0.004 0.000 0.349 173 M C -2.279 173.998 176.300 -0.038 0.000 1.443 173 M CA -1.486 53.785 55.300 -0.047 0.000 1.110 173 M CB 0.589 33.139 32.600 -0.084 0.000 1.773 173 M HN -0.230 nan 8.290 nan 0.000 0.463 174 P HA 0.165 nan 4.420 nan 0.000 0.281 174 P C -1.262 176.046 177.300 0.013 0.000 1.252 174 P CA -0.117 62.981 63.100 -0.002 0.000 0.778 174 P CB 0.708 32.412 31.700 0.008 0.000 0.895 175 L N 5.201 126.458 121.223 0.056 0.000 2.475 175 L HA 0.325 4.663 4.340 -0.004 0.000 0.253 175 L C 1.111 178.069 176.870 0.145 0.000 1.137 175 L CA -0.884 54.041 54.840 0.143 0.000 1.058 175 L CB -0.171 41.977 42.059 0.148 0.000 1.382 175 L HN 0.383 nan 8.230 nan 0.000 0.416 176 I N -1.720 118.944 120.570 0.157 0.000 2.882 176 I HA 0.203 4.371 4.170 -0.004 0.000 0.286 176 I C 0.399 176.589 176.117 0.122 0.000 1.139 176 I CA -0.368 61.002 61.300 0.116 0.000 1.379 176 I CB 0.834 38.893 38.000 0.099 0.000 1.410 176 I HN 0.469 nan 8.210 nan 0.000 0.594 177 E N 4.568 124.807 120.200 0.065 0.000 2.290 177 E HA 0.318 4.665 4.350 -0.004 0.000 0.277 177 E C -1.103 175.513 176.600 0.027 0.000 1.035 177 E CA -0.525 55.892 56.400 0.029 0.000 0.873 177 E CB 0.911 30.617 29.700 0.010 0.000 1.029 177 E HN 0.544 nan 8.360 nan 0.000 0.419 178 L N 3.288 124.505 121.223 -0.010 0.000 2.379 178 L HA 0.460 4.798 4.340 -0.004 0.000 0.269 178 L C 0.953 177.804 176.870 -0.032 0.000 1.084 178 L CA -0.600 54.240 54.840 0.000 0.000 0.802 178 L CB 1.433 43.459 42.059 -0.055 0.000 1.175 178 L HN 0.643 nan 8.230 nan 0.000 0.448 179 G N 1.031 109.820 108.800 -0.019 0.000 2.583 179 G HA2 0.496 4.454 3.960 -0.004 0.000 0.280 179 G HA3 0.496 4.454 3.960 -0.004 0.000 0.280 179 G C -2.649 172.217 174.900 -0.057 0.000 1.376 179 G CA -1.181 43.896 45.100 -0.038 0.000 1.043 179 G HN 0.358 nan 8.290 nan 0.000 0.538 180 P HA 0.212 nan 4.420 nan 0.000 0.265 180 P C 0.473 177.727 177.300 -0.076 0.000 1.193 180 P CA 0.186 63.248 63.100 -0.064 0.000 0.765 180 P CB 0.459 32.126 31.700 -0.057 0.000 0.823 181 L N -1.262 119.911 121.223 -0.084 0.000 4.696 181 L HA -0.279 4.059 4.340 -0.004 0.000 0.425 181 L C 0.233 177.025 176.870 -0.129 0.000 1.115 181 L CA 0.769 55.553 54.840 -0.093 0.000 0.996 181 L CB -1.151 40.858 42.059 -0.084 0.000 2.077 181 L HN 0.498 nan 8.230 nan 0.000 0.792 182 R N 0.099 120.512 120.500 -0.145 0.000 2.637 182 R HA 0.809 5.147 4.340 -0.004 0.000 0.291 182 R C -0.094 176.071 176.300 -0.224 0.000 0.963 182 R CA 0.318 56.287 56.100 -0.218 0.000 0.901 182 R CB 2.120 32.347 30.300 -0.122 0.000 1.160 182 R HN 0.241 nan 8.270 nan 0.000 0.457 183 S N 1.213 116.747 115.700 -0.276 0.000 2.615 183 S HA 0.813 5.280 4.470 -0.004 0.000 0.269 183 S C -1.278 173.229 174.600 -0.156 0.000 1.161 183 S CA -0.896 57.135 58.200 -0.281 0.000 0.817 183 S CB 1.261 64.341 63.200 -0.199 0.000 1.131 183 S HN 0.474 nan 8.310 nan 0.000 0.467 184 F N -1.387 118.532 119.950 -0.052 0.000 3.090 184 F HA 0.934 5.459 4.527 -0.004 0.000 0.324 184 F C -1.660 174.105 175.800 -0.058 0.000 1.189 184 F CA -1.088 56.889 58.000 -0.039 0.000 0.907 184 F CB 0.518 39.586 39.000 0.115 0.000 1.445 184 F HN 1.064 nan 8.300 nan 0.000 0.500 185 K N 0.422 121.022 120.400 0.334 0.000 2.572 185 K HA 0.743 5.060 4.320 -0.004 0.000 0.263 185 K C -2.541 173.958 176.600 -0.168 0.000 0.932 185 K CA -0.929 55.387 56.287 0.049 0.000 0.838 185 K CB 2.304 34.775 32.500 -0.049 0.000 1.366 185 K HN 0.636 nan 8.250 nan 0.000 0.425 186 V N 2.369 122.075 119.914 -0.347 0.000 2.555 186 V HA 0.603 4.721 4.120 -0.004 0.000 0.302 186 V C -1.172 174.659 176.094 -0.439 0.000 1.038 186 V CA -0.672 61.440 62.300 -0.313 0.000 0.887 186 V CB 0.989 32.659 31.823 -0.255 0.000 0.991 186 V HN 0.669 nan 8.190 nan 0.000 0.434 187 F N 2.160 122.068 119.950 -0.069 0.000 2.532 187 F HA 0.553 5.078 4.527 -0.003 0.000 0.321 187 F C 0.162 175.932 175.800 -0.049 0.000 1.089 187 F CA -0.791 57.193 58.000 -0.028 0.000 0.926 187 F CB 1.876 40.890 39.000 0.024 0.000 1.168 187 F HN 0.319 nan 8.300 nan 0.000 0.459 188 K N 4.993 125.489 120.400 0.160 0.000 2.201 188 K HA 0.648 4.966 4.320 -0.004 0.000 0.278 188 K C -0.772 175.890 176.600 0.104 0.000 1.027 188 K CA -0.340 55.999 56.287 0.087 0.000 0.909 188 K CB 0.748 33.282 32.500 0.056 0.000 1.062 188 K HN 0.796 nan 8.250 nan 0.000 0.465 189 I N -0.347 120.267 120.570 0.072 0.000 3.067 189 I HA 0.472 4.640 4.170 -0.004 0.000 0.312 189 I C -0.841 175.312 176.117 0.060 0.000 1.073 189 I CA -1.279 60.067 61.300 0.076 0.000 1.016 189 I CB 1.746 39.799 38.000 0.087 0.000 1.227 189 I HN 0.494 nan 8.210 nan 0.000 0.456 190 K N 3.414 123.846 120.400 0.054 0.000 2.276 190 K HA 0.413 4.731 4.320 -0.004 0.000 0.283 190 K C -2.391 174.232 176.600 0.039 0.000 1.044 190 K CA -1.513 54.797 56.287 0.039 0.000 0.944 190 K CB 0.743 33.259 32.500 0.027 0.000 1.012 190 K HN 0.478 nan 8.250 nan 0.000 0.472 191 P HA 0.143 nan 4.420 nan 0.000 0.292 191 P C -0.947 176.364 177.300 0.017 0.000 1.326 191 P CA -0.359 62.759 63.100 0.030 0.000 0.787 191 P CB 1.063 32.784 31.700 0.035 0.000 0.903 192 E N 2.942 123.145 120.200 0.005 0.000 2.392 192 E HA 0.048 4.396 4.350 -0.004 0.000 0.259 192 E C 0.937 177.532 176.600 -0.009 0.000 1.108 192 E CA -0.245 56.148 56.400 -0.010 0.000 0.916 192 E CB 0.888 30.569 29.700 -0.031 0.000 0.989 192 E HN 0.283 nan 8.360 nan 0.000 0.432 193 K N 1.123 121.511 120.400 -0.019 0.000 1.984 193 K HA -0.048 4.270 4.320 -0.004 0.000 0.209 193 K C 0.655 177.241 176.600 -0.023 0.000 1.046 193 K CA 1.230 57.509 56.287 -0.014 0.000 0.934 193 K CB -0.070 32.417 32.500 -0.021 0.000 0.717 193 K HN 0.274 nan 8.250 nan 0.000 0.438 194 R N 1.386 121.837 120.500 -0.082 0.000 2.308 194 R HA 0.056 4.394 4.340 -0.004 0.000 0.305 194 R C 1.074 177.258 176.300 -0.194 0.000 1.053 194 R CA -0.297 55.703 56.100 -0.167 0.000 0.957 194 R CB 0.352 30.488 30.300 -0.274 0.000 1.022 194 R HN 0.431 nan 8.270 nan 0.000 0.461 195 W N 3.348 124.583 121.300 -0.108 0.000 2.341 195 W HA -0.247 4.411 4.660 -0.004 0.000 0.283 195 W C 0.311 176.699 176.519 -0.219 0.000 1.215 195 W CA 0.753 58.007 57.345 -0.150 0.000 1.211 195 W CB -0.357 29.026 29.460 -0.127 0.000 1.131 195 W HN 0.569 nan 8.180 nan 0.000 0.552 196 Q N 1.130 120.277 119.800 -1.088 0.000 2.124 196 Q HA -0.152 4.186 4.340 -0.004 0.000 0.202 196 Q C 1.796 177.506 176.000 -0.482 0.000 0.977 196 Q CA 2.253 57.373 55.803 -1.138 0.000 0.850 196 Q CB -0.509 27.450 28.738 -1.299 0.000 0.901 196 Q HN 0.219 nan 8.270 nan 0.000 0.429 197 D N -0.214 119.989 120.400 -0.328 0.000 2.194 197 D HA -0.025 4.612 4.640 -0.004 0.000 0.204 197 D C 1.767 177.992 176.300 -0.125 0.000 0.964 197 D CA 0.614 54.514 54.000 -0.168 0.000 0.846 197 D CB 0.088 40.815 40.800 -0.121 0.000 0.962 197 D HN 0.267 nan 8.370 nan 0.000 0.490 198 I N 0.533 121.029 120.570 -0.123 0.000 2.179 198 I HA -0.257 3.910 4.170 -0.004 0.000 0.242 198 I C 2.545 178.555 176.117 -0.179 0.000 1.088 198 I CA 0.864 62.095 61.300 -0.114 0.000 1.357 198 I CB -0.209 37.741 38.000 -0.083 0.000 1.051 198 I HN -0.062 nan 8.210 nan 0.000 0.409 199 S N 0.559 116.175 115.700 -0.139 0.000 2.368 199 S HA -0.143 4.324 4.470 -0.004 0.000 0.224 199 S C 2.102 176.619 174.600 -0.138 0.000 1.029 199 S CA 1.325 59.446 58.200 -0.132 0.000 0.988 199 S CB -0.092 63.112 63.200 0.006 0.000 0.838 199 S HN 0.278 nan 8.310 nan 0.000 0.462 200 M N 0.138 119.681 119.600 -0.095 0.000 2.288 200 M HA 0.044 4.522 4.480 -0.004 0.000 0.266 200 M C 2.034 178.325 176.300 -0.015 0.000 1.072 200 M CA 0.846 56.134 55.300 -0.020 0.000 1.132 200 M CB -0.281 32.332 32.600 0.022 0.000 1.386 200 M HN 0.320 nan 8.290 nan 0.000 0.432 201 M N 0.018 119.572 119.600 -0.076 0.000 2.279 201 M HA -0.124 4.354 4.480 -0.004 0.000 0.264 201 M C 1.933 178.035 176.300 -0.330 0.000 1.062 201 M CA 1.529 56.741 55.300 -0.147 0.000 1.099 201 M CB -1.076 31.458 32.600 -0.110 0.000 1.394 201 M HN 0.255 nan 8.290 nan 0.000 0.426 202 R N -0.514 119.708 120.500 -0.463 0.000 2.133 202 R HA -0.187 4.151 4.340 -0.004 0.000 0.247 202 R C 2.140 178.223 176.300 -0.361 0.000 1.151 202 R CA 1.321 56.957 56.100 -0.773 0.000 0.971 202 R CB -0.339 29.300 30.300 -1.101 0.000 0.866 202 R HN 0.323 nan 8.270 nan 0.000 0.447 203 M N 0.787 120.232 119.600 -0.258 0.000 2.080 203 M HA -0.202 4.276 4.480 -0.004 0.000 0.260 203 M C 2.220 178.328 176.300 -0.320 0.000 1.068 203 M CA 1.648 56.840 55.300 -0.180 0.000 1.109 203 M CB -0.835 31.725 32.600 -0.067 0.000 1.342 203 M HN 0.114 nan 8.290 nan 0.000 0.405 204 K N -0.280 119.704 120.400 -0.693 0.000 2.025 204 K HA -0.127 4.190 4.320 -0.004 0.000 0.207 204 K C 1.816 178.187 176.600 -0.382 0.000 1.049 204 K CA 1.867 57.637 56.287 -0.863 0.000 0.933 204 K CB -0.042 31.549 32.500 -1.516 0.000 0.714 204 K HN 0.250 nan 8.250 nan 0.000 0.438 205 T N 1.779 116.191 114.554 -0.237 0.000 2.746 205 T HA -0.100 4.248 4.350 -0.004 0.000 0.267 205 T C 1.924 176.685 174.700 0.101 0.000 1.039 205 T CA 1.493 63.597 62.100 0.008 0.000 1.142 205 T CB -0.165 68.815 68.868 0.187 0.000 0.866 205 T HN 0.193 nan 8.240 nan 0.000 0.444 206 I N 1.270 121.883 120.570 0.072 0.000 2.208 206 I HA -0.134 4.033 4.170 -0.004 0.000 0.245 206 I C 2.838 178.923 176.117 -0.054 0.000 1.097 206 I CA 1.335 62.653 61.300 0.029 0.000 1.363 206 I CB -0.622 37.411 38.000 0.054 0.000 1.051 206 I HN 0.318 nan 8.210 nan 0.000 0.413 207 G N 0.148 108.896 108.800 -0.087 0.000 2.418 207 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.217 207 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.217 207 G C 1.503 176.320 174.900 -0.139 0.000 1.158 207 G CA 0.592 45.620 45.100 -0.119 0.000 0.771 207 G HN 0.422 nan 8.290 nan 0.000 0.545 208 E N -0.118 119.999 120.200 -0.138 0.000 2.077 208 E HA -0.150 4.198 4.350 -0.004 0.000 0.193 208 E C 2.228 178.660 176.600 -0.280 0.000 0.989 208 E CA 1.133 57.417 56.400 -0.194 0.000 0.800 208 E CB -0.201 29.374 29.700 -0.209 0.000 0.746 208 E HN 0.589 nan 8.360 nan 0.000 0.452 209 H N 0.069 118.965 119.070 -0.290 0.000 2.462 209 H HA 0.044 4.597 4.556 -0.004 0.000 0.292 209 H C 1.937 176.899 175.328 -0.610 0.000 1.049 209 H CA 0.811 56.587 56.048 -0.454 0.000 1.334 209 H CB 0.091 29.519 29.762 -0.558 0.000 1.404 209 H HN 0.105 nan 8.280 nan 0.000 0.544 210 I N -0.483 119.893 120.570 -0.324 0.000 2.252 210 I HA -0.223 3.945 4.170 -0.004 0.000 0.245 210 I C 1.836 177.765 176.117 -0.313 0.000 1.102 210 I CA 0.808 61.907 61.300 -0.335 0.000 1.385 210 I CB -0.056 37.811 38.000 -0.222 0.000 1.064 210 I HN 0.122 nan 8.210 nan 0.000 0.414 211 V N 0.904 120.675 119.914 -0.238 0.000 2.323 211 V HA -0.228 3.890 4.120 -0.004 0.000 0.244 211 V C 2.670 178.667 176.094 -0.160 0.000 1.041 211 V CA 1.886 64.072 62.300 -0.190 0.000 1.025 211 V CB -0.929 30.815 31.823 -0.131 0.000 0.656 211 V HN 0.463 nan 8.190 nan 0.000 0.451 212 A N -0.112 122.621 122.820 -0.146 0.000 1.930 212 A HA -0.198 4.120 4.320 -0.004 0.000 0.217 212 A C 2.018 179.682 177.584 0.133 0.000 1.175 212 A CA 2.169 54.196 52.037 -0.018 0.000 0.627 212 A CB -0.357 18.616 19.000 -0.045 0.000 0.815 212 A HN 0.877 nan 8.150 nan 0.000 0.443 213 H N -4.260 114.775 119.070 -0.058 0.000 2.950 213 H HA 0.187 4.741 4.556 -0.003 0.000 0.202 213 H C 1.678 176.993 175.328 -0.021 0.000 0.893 213 H CA 0.476 56.554 56.048 0.050 0.000 0.931 213 H CB -0.681 29.155 29.762 0.124 0.000 1.158 213 H HN 0.320 nan 8.280 nan 0.000 0.545 214 I N 2.852 123.015 120.570 -0.678 0.000 2.264 214 I HA -0.313 3.854 4.170 -0.004 0.000 0.248 214 I C 2.878 178.870 176.117 -0.209 0.000 1.111 214 I CA 2.287 63.344 61.300 -0.405 0.000 1.382 214 I CB -0.368 37.266 38.000 -0.609 0.000 1.060 214 I HN 0.375 nan 8.210 nan 0.000 0.418 215 Q N 0.419 120.023 119.800 -0.327 0.000 2.297 215 Q HA -0.222 4.116 4.340 -0.004 0.000 0.208 215 Q C 1.502 177.342 176.000 -0.267 0.000 0.981 215 Q CA 1.556 57.164 55.803 -0.326 0.000 0.876 215 Q CB -0.338 28.138 28.738 -0.437 0.000 0.921 215 Q HN 0.593 nan 8.270 nan 0.000 0.446 216 H N 0.018 119.086 119.070 -0.003 0.000 2.575 216 H HA 0.199 4.753 4.556 -0.003 0.000 0.267 216 H C 0.556 175.919 175.328 0.059 0.000 0.966 216 H CA 0.771 56.835 56.048 0.027 0.000 1.165 216 H CB 0.623 30.413 29.762 0.046 0.000 1.433 216 H HN 0.594 nan 8.280 nan 0.000 0.544 217 E N 0.540 120.847 120.200 0.177 0.000 2.465 217 E HA 0.131 4.479 4.350 -0.004 0.000 0.209 217 E C 0.492 177.178 176.600 0.144 0.000 0.951 217 E CA 0.060 56.575 56.400 0.191 0.000 0.997 217 E CB 1.440 31.323 29.700 0.306 0.000 1.025 217 E HN 0.120 nan 8.360 nan 0.000 0.500 218 V N -2.239 117.735 119.914 0.100 0.000 3.160 218 V HA 0.369 4.487 4.120 -0.004 0.000 0.310 218 V C -0.419 175.652 176.094 -0.037 0.000 1.181 218 V CA -0.860 61.481 62.300 0.070 0.000 1.047 218 V CB 2.294 34.203 31.823 0.144 0.000 1.068 218 V HN -0.190 nan 8.190 nan 0.000 0.441 219 D N 0.105 120.450 120.400 -0.091 0.000 2.379 219 D HA 0.269 4.907 4.640 -0.004 0.000 0.218 219 D C -0.288 175.581 176.300 -0.718 0.000 1.006 219 D CA 1.411 55.189 54.000 -0.370 0.000 0.893 219 D CB 0.699 41.306 40.800 -0.322 0.000 1.019 219 D HN 0.506 nan 8.370 nan 0.000 0.503 220 F N 0.172 120.114 119.950 -0.014 0.000 2.588 220 F HA 0.478 5.003 4.527 -0.004 0.000 0.310 220 F C -0.650 175.154 175.800 0.006 0.000 1.082 220 F CA -1.170 56.802 58.000 -0.047 0.000 0.929 220 F CB 2.350 41.294 39.000 -0.094 0.000 1.254 220 F HN -0.328 nan 8.300 nan 0.000 0.455 221 L N 2.242 123.537 121.223 0.121 0.000 2.431 221 L HA 0.696 5.033 4.340 -0.004 0.000 0.266 221 L C -2.023 174.822 176.870 -0.041 0.000 0.978 221 L CA -0.399 54.510 54.840 0.114 0.000 0.822 221 L CB 1.587 43.678 42.059 0.053 0.000 1.310 221 L HN 0.473 nan 8.230 nan 0.000 0.409 222 F N 2.960 123.001 119.950 0.151 0.000 2.508 222 F HA 0.627 5.152 4.527 -0.004 0.000 0.325 222 F C -0.379 175.344 175.800 -0.128 0.000 1.090 222 F CA -0.311 57.709 58.000 0.033 0.000 0.945 222 F CB 1.900 40.986 39.000 0.143 0.000 1.156 222 F HN 0.404 nan 8.300 nan 0.000 0.463 223 C N 4.856 124.036 119.300 -0.201 0.000 2.322 223 C HA 0.749 5.207 4.460 -0.004 0.000 0.324 223 C C -0.184 174.590 174.990 -0.361 0.000 1.249 223 C CA -1.024 57.754 59.018 -0.400 0.000 1.453 223 C CB -0.148 27.072 27.740 -0.867 0.000 2.145 223 C HN 0.714 nan 8.230 nan 0.000 0.466 224 M N 1.618 121.118 119.600 -0.166 0.000 2.690 224 M HA 0.422 4.900 4.480 -0.004 0.000 0.302 224 M C -0.949 175.230 176.300 -0.203 0.000 1.234 224 M CA -0.480 54.726 55.300 -0.156 0.000 0.853 224 M CB 1.614 34.173 32.600 -0.068 0.000 1.748 224 M HN 0.498 nan 8.290 nan 0.000 0.469 225 D N 0.740 121.011 120.400 -0.214 0.000 2.344 225 D HA 0.107 4.745 4.640 -0.004 0.000 0.244 225 D C 0.449 176.542 176.300 -0.345 0.000 1.134 225 D CA -0.125 53.744 54.000 -0.218 0.000 0.930 225 D CB 1.817 42.492 40.800 -0.209 0.000 1.175 225 D HN 0.318 nan 8.370 nan 0.000 0.437 226 V N 1.142 120.885 119.914 -0.285 0.000 3.052 226 V HA -0.096 4.022 4.120 -0.004 0.000 0.254 226 V C 0.577 176.565 176.094 -0.178 0.000 1.100 226 V CA 0.854 62.941 62.300 -0.355 0.000 1.112 226 V CB -0.235 31.524 31.823 -0.106 0.000 0.738 226 V HN 0.548 nan 8.190 nan 0.000 0.469 227 D N 1.943 122.170 120.400 -0.288 0.000 2.982 227 D HA 0.043 4.680 4.640 -0.004 0.000 0.238 227 D C 0.230 176.325 176.300 -0.342 0.000 1.168 227 D CA -0.022 53.568 54.000 -0.684 0.000 0.947 227 D CB -0.337 39.985 40.800 -0.797 0.000 1.147 227 D HN 0.795 nan 8.370 nan 0.000 0.450 228 Q N -1.605 118.135 119.800 -0.099 0.000 2.687 228 Q HA 0.555 4.893 4.340 -0.004 0.000 0.295 228 Q C -1.461 174.613 176.000 0.123 0.000 0.920 228 Q CA -1.266 54.542 55.803 0.008 0.000 0.766 228 Q CB 1.921 30.623 28.738 -0.061 0.000 1.467 228 Q HN 0.054 nan 8.270 nan 0.000 0.415 229 V N -1.824 118.124 119.914 0.055 0.000 2.888 229 V HA 0.681 4.798 4.120 -0.004 0.000 0.309 229 V C -1.280 174.803 176.094 -0.018 0.000 1.114 229 V CA -0.892 61.444 62.300 0.060 0.000 0.940 229 V CB 1.512 33.426 31.823 0.152 0.000 1.021 229 V HN 0.730 nan 8.190 nan 0.000 0.426 230 F N 3.035 122.960 119.950 -0.042 0.000 2.484 230 F HA 0.512 5.037 4.527 -0.003 0.000 0.360 230 F C 1.503 177.252 175.800 -0.086 0.000 1.101 230 F CA 0.131 58.111 58.000 -0.033 0.000 1.251 230 F CB 1.170 40.180 39.000 0.016 0.000 1.132 230 F HN 0.561 nan 8.300 nan 0.000 0.570 231 Q N 0.615 120.387 119.800 -0.047 0.000 2.353 231 Q HA 0.178 4.515 4.340 -0.004 0.000 0.240 231 Q C -0.137 175.548 176.000 -0.525 0.000 0.868 231 Q CA 0.508 56.216 55.803 -0.158 0.000 0.944 231 Q CB 0.860 29.616 28.738 0.031 0.000 1.104 231 Q HN 0.672 nan 8.270 nan 0.000 0.531 232 D N -0.610 119.430 120.400 -0.600 0.000 2.768 232 D HA 0.128 4.765 4.640 -0.004 0.000 0.327 232 D C -0.907 175.375 176.300 -0.030 0.000 1.302 232 D CA -0.511 53.243 54.000 -0.410 0.000 0.897 232 D CB 1.326 42.059 40.800 -0.112 0.000 1.420 232 D HN -0.330 nan 8.370 nan 0.000 0.494 233 K N 1.038 121.540 120.400 0.169 0.000 2.437 233 K HA 0.038 4.356 4.320 -0.004 0.000 0.277 233 K C -0.239 176.479 176.600 0.197 0.000 1.073 233 K CA 0.405 56.826 56.287 0.223 0.000 1.105 233 K CB -0.538 32.065 32.500 0.172 0.000 0.881 233 K HN 0.301 nan 8.250 nan 0.000 0.475 234 F N 2.715 122.751 119.950 0.144 0.000 2.366 234 F HA 0.325 4.850 4.527 -0.004 0.000 0.357 234 F C 0.642 176.444 175.800 0.005 0.000 1.107 234 F CA -0.496 57.624 58.000 0.201 0.000 1.208 234 F CB 0.587 39.872 39.000 0.475 0.000 1.464 234 F HN 0.556 nan 8.300 nan 0.000 0.501 235 G N 1.354 110.156 108.800 0.003 0.000 2.828 235 G HA2 0.305 4.263 3.960 -0.004 0.000 0.244 235 G HA3 0.305 4.263 3.960 -0.004 0.000 0.244 235 G C 0.908 175.655 174.900 -0.255 0.000 1.365 235 G CA -0.103 44.928 45.100 -0.115 0.000 1.041 235 G HN 0.534 nan 8.290 nan 0.000 0.560 236 V N -0.714 119.015 119.914 -0.308 0.000 2.794 236 V HA -0.140 3.978 4.120 -0.004 0.000 0.260 236 V C 2.228 178.039 176.094 -0.473 0.000 1.103 236 V CA 2.484 64.496 62.300 -0.481 0.000 1.125 236 V CB -0.760 30.758 31.823 -0.509 0.000 0.702 236 V HN 0.742 nan 8.190 nan 0.000 0.494 237 E N 2.585 122.529 120.200 -0.427 0.000 2.409 237 E HA -0.189 4.159 4.350 -0.004 0.000 0.198 237 E C 1.798 178.049 176.600 -0.582 0.000 1.024 237 E CA 1.608 57.669 56.400 -0.564 0.000 0.861 237 E CB -0.846 28.533 29.700 -0.535 0.000 0.788 237 E HN 0.842 nan 8.360 nan 0.000 0.521 238 T N -1.277 112.988 114.554 -0.482 0.000 3.086 238 T HA 0.261 4.609 4.350 -0.004 0.000 0.250 238 T C 1.077 175.697 174.700 -0.133 0.000 1.074 238 T CA -0.398 61.490 62.100 -0.353 0.000 0.988 238 T CB -0.228 68.425 68.868 -0.358 0.000 0.988 238 T HN 0.008 nan 8.240 nan 0.000 0.530 239 L N 1.540 122.544 121.223 -0.365 0.000 2.417 239 L HA 0.662 5.000 4.340 -0.004 0.000 0.268 239 L C 0.927 177.504 176.870 -0.489 0.000 1.158 239 L CA -0.098 54.386 54.840 -0.594 0.000 0.819 239 L CB 0.602 41.925 42.059 -1.227 0.000 1.112 239 L HN 0.477 nan 8.230 nan 0.000 0.458 240 G N 0.769 109.345 108.800 -0.373 0.000 2.356 240 G HA2 0.132 4.090 3.960 -0.004 0.000 0.294 240 G HA3 0.132 4.090 3.960 -0.004 0.000 0.294 240 G C -0.098 174.908 174.900 0.176 0.000 1.423 240 G CA -0.474 44.600 45.100 -0.043 0.000 0.806 240 G HN 0.427 nan 8.290 nan 0.000 0.527 241 E N -0.262 120.058 120.200 0.199 0.000 2.048 241 E HA -0.095 4.253 4.350 -0.004 0.000 0.202 241 E C 1.378 178.066 176.600 0.146 0.000 1.021 241 E CA 2.071 58.583 56.400 0.186 0.000 0.825 241 E CB -0.264 29.525 29.700 0.149 0.000 0.756 241 E HN 0.784 nan 8.360 nan 0.000 0.454 242 S N -0.543 115.234 115.700 0.128 0.000 2.677 242 S HA 0.535 5.002 4.470 -0.004 0.000 0.283 242 S C -0.597 174.048 174.600 0.074 0.000 1.159 242 S CA -0.990 57.304 58.200 0.156 0.000 1.001 242 S CB 2.059 65.411 63.200 0.253 0.000 1.032 242 S HN -0.087 nan 8.310 nan 0.000 0.487 243 V N 2.003 121.952 119.914 0.058 0.000 2.495 243 V HA 0.908 5.026 4.120 -0.004 0.000 0.298 243 V C 0.285 176.383 176.094 0.007 0.000 1.031 243 V CA -0.477 61.822 62.300 -0.001 0.000 0.871 243 V CB 1.244 33.081 31.823 0.024 0.000 0.988 243 V HN 1.241 nan 8.190 nan 0.000 0.432 244 A N 3.591 126.277 122.820 -0.223 0.000 2.354 244 A HA 0.897 5.215 4.320 -0.004 0.000 0.321 244 A C -0.804 176.805 177.584 0.042 0.000 1.125 244 A CA -0.717 51.155 52.037 -0.274 0.000 0.799 244 A CB 1.910 20.155 19.000 -1.258 0.000 1.293 244 A HN 0.755 nan 8.150 nan 0.000 0.452 245 Q N 0.852 120.787 119.800 0.225 0.000 2.322 245 Q HA 0.598 4.936 4.340 -0.004 0.000 0.265 245 Q C -1.636 174.550 176.000 0.311 0.000 0.985 245 Q CA -0.173 55.776 55.803 0.243 0.000 0.849 245 Q CB 1.119 30.024 28.738 0.279 0.000 1.274 245 Q HN 0.633 nan 8.270 nan 0.000 0.449 246 L N 3.891 125.228 121.223 0.189 0.000 2.369 246 L HA 0.223 4.561 4.340 -0.004 0.000 0.279 246 L C 0.532 177.578 176.870 0.293 0.000 1.108 246 L CA -0.309 54.640 54.840 0.181 0.000 0.852 246 L CB 0.843 42.938 42.059 0.061 0.000 1.169 246 L HN 0.607 nan 8.230 nan 0.000 0.452 247 Q N 2.242 122.251 119.800 0.349 0.000 2.300 247 Q HA -0.010 4.328 4.340 -0.004 0.000 0.280 247 Q C 0.924 177.187 176.000 0.438 0.000 1.033 247 Q CA 0.369 56.414 55.803 0.402 0.000 0.903 247 Q CB 1.527 30.513 28.738 0.413 0.000 1.195 247 Q HN 0.834 nan 8.270 nan 0.000 0.386 248 A N 4.344 127.392 122.820 0.380 0.000 1.986 248 A HA -0.192 4.125 4.320 -0.004 0.000 0.220 248 A C 1.202 178.784 177.584 -0.003 0.000 1.171 248 A CA 1.327 53.436 52.037 0.120 0.000 0.640 248 A CB -0.523 18.201 19.000 -0.460 0.000 0.811 248 A HN 0.898 nan 8.150 nan 0.000 0.451 249 W N -2.763 118.495 121.300 -0.070 0.000 2.905 249 W HA 0.180 4.838 4.660 -0.004 0.000 0.251 249 W C 0.989 177.198 176.519 -0.517 0.000 1.305 249 W CA -0.019 57.110 57.345 -0.360 0.000 1.465 249 W CB -0.205 28.919 29.460 -0.560 0.000 1.122 249 W HN 0.515 nan 8.180 nan 0.000 0.659 250 W N -1.658 119.825 121.300 0.306 0.000 2.518 250 W HA 0.166 4.824 4.660 -0.004 0.000 0.352 250 W C 1.601 178.298 176.519 0.296 0.000 0.952 250 W CA -0.740 56.749 57.345 0.240 0.000 1.624 250 W CB -1.156 28.370 29.460 0.109 0.000 1.135 250 W HN -0.013 nan 8.180 nan 0.000 0.540 251 Y N 0.502 121.034 120.300 0.386 0.000 2.556 251 Y HA -0.026 4.522 4.550 -0.004 0.000 0.290 251 Y C 1.468 177.611 175.900 0.404 0.000 1.149 251 Y CA 1.362 59.693 58.100 0.385 0.000 1.329 251 Y CB -0.372 38.286 38.460 0.330 0.000 0.975 251 Y HN -0.099 nan 8.280 nan 0.000 0.561 252 K N 0.332 120.672 120.400 -0.099 0.000 2.373 252 K HA 0.426 4.744 4.320 -0.004 0.000 0.200 252 K C 0.722 177.383 176.600 0.102 0.000 1.054 252 K CA 0.255 56.477 56.287 -0.110 0.000 1.065 252 K CB 0.568 32.839 32.500 -0.382 0.000 0.886 252 K HN 0.269 nan 8.250 nan 0.000 0.546 253 A N 1.595 124.587 122.820 0.287 0.000 2.346 253 A HA 0.120 4.437 4.320 -0.004 0.000 0.252 253 A C -0.299 177.386 177.584 0.169 0.000 1.089 253 A CA -0.132 52.096 52.037 0.320 0.000 0.797 253 A CB 0.272 19.669 19.000 0.662 0.000 1.047 253 A HN 0.048 nan 8.150 nan 0.000 0.494 254 D N 0.850 121.212 120.400 -0.062 0.000 2.264 254 D HA 0.276 4.914 4.640 -0.004 0.000 0.249 254 D C -1.597 174.185 176.300 -0.862 0.000 1.070 254 D CA -1.304 52.526 54.000 -0.283 0.000 0.912 254 D CB 1.067 41.772 40.800 -0.158 0.000 1.193 254 D HN 0.143 nan 8.370 nan 0.000 0.427 255 P HA -0.159 nan 4.420 nan 0.000 0.217 255 P C 0.732 177.528 177.300 -0.841 0.000 1.151 255 P CA 1.159 63.394 63.100 -1.443 0.000 0.849 255 P CB 0.293 31.721 31.700 -0.454 0.000 0.787 256 N N -1.100 117.384 118.700 -0.359 0.000 2.571 256 N HA -0.085 4.652 4.740 -0.004 0.000 0.189 256 N C 0.874 176.376 175.510 -0.014 0.000 1.154 256 N CA 0.898 53.939 53.050 -0.015 0.000 0.907 256 N CB -0.497 38.062 38.487 0.120 0.000 0.977 256 N HN 0.251 nan 8.380 nan 0.000 0.449 257 D N -0.729 119.548 120.400 -0.205 0.000 2.392 257 D HA 0.061 4.698 4.640 -0.004 0.000 0.206 257 D C 0.315 176.470 176.300 -0.243 0.000 1.046 257 D CA -0.104 53.874 54.000 -0.037 0.000 0.865 257 D CB 0.324 41.224 40.800 0.167 0.000 0.969 257 D HN 0.191 nan 8.370 nan 0.000 0.509 258 F N 1.903 121.512 119.950 -0.568 0.000 2.602 258 F HA -0.042 4.482 4.527 -0.004 0.000 0.367 258 F C 1.663 176.825 175.800 -1.063 0.000 1.126 258 F CA -0.054 57.278 58.000 -1.113 0.000 1.321 258 F CB 0.543 38.783 39.000 -1.266 0.000 1.094 258 F HN -0.196 nan 8.300 nan 0.000 0.594 259 T N 0.859 114.706 114.554 -1.178 0.000 3.607 259 T HA 0.216 4.563 4.350 -0.004 0.000 0.225 259 T C -0.217 174.452 174.700 -0.052 0.000 0.904 259 T CA -0.358 61.408 62.100 -0.557 0.000 0.962 259 T CB -1.116 67.445 68.868 -0.512 0.000 1.221 259 T HN 0.362 nan 8.240 nan 0.000 0.641 260 Y N 0.719 121.006 120.300 -0.020 0.000 2.296 260 Y HA 0.305 4.852 4.550 -0.004 0.000 0.343 260 Y C 1.123 177.034 175.900 0.020 0.000 1.292 260 Y CA -1.410 56.742 58.100 0.086 0.000 1.490 260 Y CB 0.552 39.002 38.460 -0.017 0.000 1.359 260 Y HN 0.269 nan 8.280 nan 0.000 0.599 261 E N 1.083 121.384 120.200 0.168 0.000 2.259 261 E HA 0.095 4.443 4.350 -0.004 0.000 0.281 261 E C -0.151 176.492 176.600 0.070 0.000 1.037 261 E CA -0.236 56.206 56.400 0.070 0.000 0.854 261 E CB 0.627 30.325 29.700 -0.005 0.000 1.051 261 E HN 0.375 nan 8.360 nan 0.000 0.409 262 R N 3.687 124.240 120.500 0.089 0.000 2.362 262 R HA 0.209 4.547 4.340 -0.004 0.000 0.227 262 R C -0.067 176.436 176.300 0.339 0.000 0.905 262 R CA -0.035 56.150 56.100 0.141 0.000 1.067 262 R CB 0.057 30.377 30.300 0.033 0.000 1.078 262 R HN 0.406 nan 8.270 nan 0.000 0.516 263 R N 1.850 122.470 120.500 0.201 0.000 2.234 263 R HA 0.094 4.431 4.340 -0.004 0.000 0.324 263 R C 1.233 177.395 176.300 -0.231 0.000 1.054 263 R CA -0.078 56.028 56.100 0.010 0.000 0.912 263 R CB 0.880 31.168 30.300 -0.021 0.000 1.030 263 R HN 0.099 nan 8.270 nan 0.000 0.455 264 K N 1.505 121.496 120.400 -0.682 0.000 2.442 264 K HA -0.138 4.179 4.320 -0.004 0.000 0.198 264 K C 0.323 176.656 176.600 -0.445 0.000 1.042 264 K CA 1.262 56.873 56.287 -1.128 0.000 0.958 264 K CB 0.232 32.144 32.500 -0.980 0.000 0.766 264 K HN 0.406 nan 8.250 nan 0.000 0.474 265 E N 1.305 121.356 120.200 -0.248 0.000 2.347 265 E HA -0.001 4.347 4.350 -0.004 0.000 0.196 265 E C 0.375 176.924 176.600 -0.085 0.000 1.008 265 E CA 0.323 56.640 56.400 -0.138 0.000 0.852 265 E CB 0.356 29.996 29.700 -0.100 0.000 0.783 265 E HN 0.295 nan 8.360 nan 0.000 0.505 266 S N -0.805 114.857 115.700 -0.064 0.000 2.617 266 S HA 0.531 4.998 4.470 -0.004 0.000 0.283 266 S C 1.042 175.662 174.600 0.033 0.000 1.189 266 S CA -0.151 58.043 58.200 -0.011 0.000 1.036 266 S CB 1.476 64.662 63.200 -0.023 0.000 1.014 266 S HN 0.125 nan 8.310 nan 0.000 0.522 267 A N 3.343 126.206 122.820 0.071 0.000 2.119 267 A HA 0.257 4.575 4.320 -0.004 0.000 0.217 267 A C 2.044 179.680 177.584 0.087 0.000 1.153 267 A CA 1.373 53.467 52.037 0.096 0.000 0.692 267 A CB -0.948 18.125 19.000 0.123 0.000 0.799 267 A HN 1.160 nan 8.150 nan 0.000 0.458 268 A N -1.598 121.208 122.820 -0.023 0.000 2.169 268 A HA 0.188 4.506 4.320 -0.004 0.000 0.212 268 A C 0.855 178.399 177.584 -0.067 0.000 1.153 268 A CA -0.153 51.786 52.037 -0.164 0.000 0.756 268 A CB -0.592 18.084 19.000 -0.540 0.000 0.813 268 A HN 0.558 nan 8.150 nan 0.000 0.471 269 Y N 0.796 121.023 120.300 -0.121 0.000 3.032 269 Y HA 0.111 4.659 4.550 -0.004 0.000 0.344 269 Y C -0.257 175.568 175.900 -0.125 0.000 1.273 269 Y CA 0.443 58.481 58.100 -0.104 0.000 1.588 269 Y CB -0.067 38.350 38.460 -0.071 0.000 1.209 269 Y HN 0.235 nan 8.280 nan 0.000 0.597 270 I N 9.372 129.478 120.570 -0.773 0.000 2.497 270 I HA 0.261 4.429 4.170 -0.004 0.000 0.284 270 I C -2.431 173.126 176.117 -0.932 0.000 1.060 270 I CA -2.190 58.657 61.300 -0.755 0.000 1.071 270 I CB 1.957 39.570 38.000 -0.645 0.000 1.216 270 I HN 0.503 nan 8.210 nan 0.000 0.442 271 P HA 0.106 nan 4.420 nan 0.000 0.269 271 P C -0.550 176.609 177.300 -0.235 0.000 1.215 271 P CA -0.024 62.773 63.100 -0.506 0.000 0.780 271 P CB 0.382 31.971 31.700 -0.185 0.000 0.898 272 F N 0.856 120.791 119.950 -0.024 0.000 2.563 272 F HA 0.317 4.842 4.527 -0.004 0.000 0.363 272 F C 1.970 177.767 175.800 -0.004 0.000 1.123 272 F CA 1.935 59.937 58.000 0.003 0.000 1.307 272 F CB -0.141 38.866 39.000 0.011 0.000 1.115 272 F HN 0.651 nan 8.300 nan 0.000 0.592 273 G N 1.218 110.116 108.800 0.164 0.000 2.179 273 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.220 273 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.220 273 G C -0.173 174.758 174.900 0.052 0.000 0.990 273 G CA -0.287 44.867 45.100 0.089 0.000 0.646 273 G HN 0.569 nan 8.290 nan 0.000 0.517 274 E N -0.594 119.634 120.200 0.047 0.000 2.359 274 E HA 0.622 4.970 4.350 -0.004 0.000 0.266 274 E C 0.157 176.842 176.600 0.142 0.000 0.920 274 E CA -0.385 56.040 56.400 0.042 0.000 0.788 274 E CB 2.318 31.999 29.700 -0.031 0.000 1.279 274 E HN 1.526 nan 8.360 nan 0.000 0.438 275 G N 1.365 110.257 108.800 0.153 0.000 2.697 275 G HA2 -0.094 3.863 3.960 -0.004 0.000 0.684 275 G HA3 -0.094 3.863 3.960 -0.004 0.000 0.684 275 G C -0.606 174.458 174.900 0.273 0.000 1.274 275 G CA -0.602 44.698 45.100 0.334 0.000 0.806 275 G HN 0.520 nan 8.290 nan 0.000 0.644 276 D N -0.127 120.457 120.400 0.307 0.000 2.652 276 D HA 0.314 4.952 4.640 -0.004 0.000 0.261 276 D C 0.673 176.804 176.300 -0.282 0.000 1.024 276 D CA 1.272 55.305 54.000 0.054 0.000 0.958 276 D CB 0.342 41.394 40.800 0.419 0.000 1.113 276 D HN 0.320 nan 8.370 nan 0.000 0.471 277 F N -1.229 118.903 119.950 0.304 0.000 2.692 277 F HA 0.342 4.867 4.527 -0.004 0.000 0.320 277 F C -0.968 174.469 175.800 -0.606 0.000 1.123 277 F CA -1.316 56.646 58.000 -0.064 0.000 0.961 277 F CB 1.572 40.410 39.000 -0.271 0.000 1.383 277 F HN -0.287 nan 8.300 nan 0.000 0.483 278 Y N 1.654 121.417 120.300 -0.894 0.000 2.417 278 Y HA 0.482 5.030 4.550 -0.004 0.000 0.336 278 Y C -1.182 174.517 175.900 -0.336 0.000 0.961 278 Y CA -0.904 56.724 58.100 -0.786 0.000 1.215 278 Y CB 0.277 38.064 38.460 -1.122 0.000 1.120 278 Y HN 0.395 nan 8.280 nan 0.000 0.499 279 Y N 4.258 124.386 120.300 -0.287 0.000 2.309 279 Y HA 0.176 4.723 4.550 -0.004 0.000 0.327 279 Y C 0.348 176.170 175.900 -0.131 0.000 1.172 279 Y CA -0.347 57.714 58.100 -0.065 0.000 1.280 279 Y CB 0.560 39.117 38.460 0.162 0.000 1.234 279 Y HN 0.561 nan 8.280 nan 0.000 0.512 280 H N 1.555 120.718 119.070 0.155 0.000 2.489 280 H HA 0.394 4.948 4.556 -0.004 0.000 0.322 280 H C 0.283 175.713 175.328 0.170 0.000 1.091 280 H CA -0.275 55.847 56.048 0.125 0.000 1.291 280 H CB 1.423 31.299 29.762 0.191 0.000 1.436 280 H HN 0.975 nan 8.280 nan 0.000 0.480 281 A N 4.132 127.089 122.820 0.228 0.000 2.168 281 A HA -0.027 4.291 4.320 -0.004 0.000 0.215 281 A C 2.192 179.805 177.584 0.048 0.000 1.152 281 A CA 1.015 53.146 52.037 0.157 0.000 0.716 281 A CB -0.439 18.654 19.000 0.155 0.000 0.794 281 A HN 0.804 nan 8.150 nan 0.000 0.465 282 A N -0.555 122.018 122.820 -0.412 0.000 2.067 282 A HA 0.275 4.593 4.320 -0.004 0.000 0.219 282 A C 0.789 178.255 177.584 -0.197 0.000 1.158 282 A CA 0.829 52.596 52.037 -0.450 0.000 0.661 282 A CB -0.273 18.168 19.000 -0.932 0.000 0.801 282 A HN 0.463 nan 8.150 nan 0.000 0.452 283 I N -0.763 119.794 120.570 -0.023 0.000 2.610 283 I HA 0.512 4.680 4.170 -0.004 0.000 0.289 283 I C -1.205 175.150 176.117 0.395 0.000 1.163 283 I CA -0.701 60.676 61.300 0.128 0.000 1.044 283 I CB 2.172 40.256 38.000 0.140 0.000 1.251 283 I HN 0.290 nan 8.210 nan 0.000 0.424 284 F N 3.631 123.769 119.950 0.314 0.000 2.703 284 F HA 0.946 5.471 4.527 -0.004 0.000 0.308 284 F C -0.386 175.546 175.800 0.221 0.000 1.126 284 F CA -0.540 57.641 58.000 0.302 0.000 0.959 284 F CB 1.357 40.511 39.000 0.257 0.000 1.297 284 F HN 0.595 nan 8.300 nan 0.000 0.441 285 G N -0.320 108.597 108.800 0.195 0.000 2.494 285 G HA2 0.825 4.783 3.960 -0.004 0.000 0.308 285 G HA3 0.825 4.783 3.960 -0.004 0.000 0.308 285 G C -0.751 174.059 174.900 -0.149 0.000 1.263 285 G CA -0.102 44.841 45.100 -0.261 0.000 0.840 285 G HN 2.239 nan 8.290 nan 0.000 0.479 286 G N -1.787 106.879 108.800 -0.224 0.000 2.339 286 G HA2 0.572 4.530 3.960 -0.004 0.000 0.275 286 G HA3 0.572 4.530 3.960 -0.004 0.000 0.275 286 G C -0.006 174.944 174.900 0.083 0.000 1.323 286 G CA 0.868 45.970 45.100 0.003 0.000 0.927 286 G HN 1.969 nan 8.290 nan 0.000 0.486 287 T N -0.331 114.279 114.554 0.095 0.000 2.900 287 T HA 0.468 4.815 4.350 -0.004 0.000 0.307 287 T C -1.306 173.357 174.700 -0.061 0.000 1.065 287 T CA -0.228 61.835 62.100 -0.062 0.000 1.105 287 T CB 1.556 70.367 68.868 -0.095 0.000 0.979 287 T HN 0.213 nan 8.240 nan 0.000 0.544 288 P HA -0.119 nan 4.420 nan 0.000 0.217 288 P C 1.714 178.962 177.300 -0.086 0.000 1.151 288 P CA 1.222 64.261 63.100 -0.101 0.000 0.849 288 P CB -0.186 31.432 31.700 -0.138 0.000 0.787 289 T N -0.756 113.752 114.554 -0.077 0.000 2.674 289 T HA -0.178 4.169 4.350 -0.004 0.000 0.265 289 T C 1.843 176.527 174.700 -0.026 0.000 1.039 289 T CA 1.232 63.299 62.100 -0.054 0.000 1.150 289 T CB -0.696 68.148 68.868 -0.040 0.000 0.864 289 T HN 0.136 nan 8.240 nan 0.000 0.427 290 Q N 0.489 120.290 119.800 0.001 0.000 2.084 290 Q HA -0.039 4.299 4.340 -0.004 0.000 0.202 290 Q C 2.611 178.619 176.000 0.013 0.000 0.978 290 Q CA 1.014 56.840 55.803 0.039 0.000 0.844 290 Q CB -0.902 27.887 28.738 0.084 0.000 0.898 290 Q HN 0.390 nan 8.270 nan 0.000 0.426 291 V N 1.293 121.213 119.914 0.010 0.000 2.515 291 V HA -0.215 3.903 4.120 -0.004 0.000 0.250 291 V C 2.304 178.372 176.094 -0.043 0.000 1.058 291 V CA 1.201 63.514 62.300 0.021 0.000 1.064 291 V CB -0.605 31.245 31.823 0.045 0.000 0.675 291 V HN 0.231 nan 8.190 nan 0.000 0.461 292 L N 1.020 122.205 121.223 -0.062 0.000 2.046 292 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 292 L C 2.046 178.856 176.870 -0.100 0.000 1.077 292 L CA 2.282 57.071 54.840 -0.085 0.000 0.747 292 L CB -1.018 40.989 42.059 -0.086 0.000 0.896 292 L HN 0.371 nan 8.230 nan 0.000 0.432 293 N N -0.529 118.120 118.700 -0.085 0.000 2.270 293 N HA -0.118 4.620 4.740 -0.004 0.000 0.181 293 N C 1.785 177.138 175.510 -0.262 0.000 1.016 293 N CA 1.452 54.453 53.050 -0.081 0.000 0.870 293 N CB -0.195 38.304 38.487 0.021 0.000 0.979 293 N HN 0.492 nan 8.380 nan 0.000 0.431 294 I N -0.107 120.197 120.570 -0.443 0.000 2.142 294 I HA -0.281 3.887 4.170 -0.004 0.000 0.240 294 I C 2.222 177.895 176.117 -0.740 0.000 1.078 294 I CA 1.670 62.347 61.300 -1.038 0.000 1.343 294 I CB -0.773 36.761 38.000 -0.775 0.000 1.046 294 I HN 0.358 nan 8.210 nan 0.000 0.405 295 T N -1.685 112.640 114.554 -0.381 0.000 2.777 295 T HA -0.192 4.155 4.350 -0.004 0.000 0.266 295 T C 1.821 176.425 174.700 -0.160 0.000 1.040 295 T CA 1.000 62.958 62.100 -0.237 0.000 1.141 295 T CB -0.438 68.364 68.868 -0.110 0.000 0.868 295 T HN 0.357 nan 8.240 nan 0.000 0.444 296 Q N 0.380 120.097 119.800 -0.139 0.000 2.050 296 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 296 Q C 2.636 178.606 176.000 -0.050 0.000 0.980 296 Q CA 1.466 57.233 55.803 -0.060 0.000 0.840 296 Q CB -0.079 28.625 28.738 -0.056 0.000 0.898 296 Q HN 0.513 nan 8.270 nan 0.000 0.424 297 E N -0.110 120.022 120.200 -0.113 0.000 2.106 297 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 297 E C 2.075 178.618 176.600 -0.095 0.000 0.984 297 E CA 0.707 57.071 56.400 -0.060 0.000 0.806 297 E CB -0.313 29.424 29.700 0.062 0.000 0.750 297 E HN 0.373 nan 8.360 nan 0.000 0.458 298 C N 0.330 119.515 119.300 -0.191 0.000 2.446 298 C HA -0.088 4.369 4.460 -0.004 0.000 0.277 298 C C 2.476 177.355 174.990 -0.186 0.000 1.275 298 C CA 0.184 59.093 59.018 -0.182 0.000 1.727 298 C CB -1.179 26.420 27.740 -0.236 0.000 2.010 298 C HN 0.319 nan 8.230 nan 0.000 0.486 299 F N 1.908 121.707 119.950 -0.252 0.000 2.234 299 F HA -0.081 4.444 4.527 -0.003 0.000 0.299 299 F C 2.249 177.922 175.800 -0.212 0.000 1.087 299 F CA 1.485 59.347 58.000 -0.230 0.000 1.340 299 F CB -0.409 38.490 39.000 -0.169 0.000 1.031 299 F HN 0.186 nan 8.300 nan 0.000 0.500 300 K N -0.491 119.818 120.400 -0.151 0.000 2.057 300 K HA -0.121 4.197 4.320 -0.004 0.000 0.207 300 K C 2.383 178.819 176.600 -0.274 0.000 1.049 300 K CA 1.228 57.398 56.287 -0.196 0.000 0.931 300 K CB -0.904 31.542 32.500 -0.089 0.000 0.714 300 K HN 0.399 nan 8.250 nan 0.000 0.440 301 G N 1.301 109.933 108.800 -0.281 0.000 2.422 301 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.218 301 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.218 301 G C 1.493 176.060 174.900 -0.554 0.000 1.146 301 G CA 0.620 45.539 45.100 -0.301 0.000 0.769 301 G HN 0.140 nan 8.290 nan 0.000 0.547 302 I N 0.231 120.293 120.570 -0.847 0.000 2.315 302 I HA -0.067 4.101 4.170 -0.004 0.000 0.248 302 I C 2.638 178.462 176.117 -0.487 0.000 1.117 302 I CA 0.516 61.407 61.300 -0.681 0.000 1.404 302 I CB -0.092 37.571 38.000 -0.562 0.000 1.071 302 I HN 0.121 nan 8.210 nan 0.000 0.419 303 L N 0.448 121.295 121.223 -0.626 0.000 2.056 303 L HA -0.209 4.129 4.340 -0.004 0.000 0.207 303 L C 2.626 179.332 176.870 -0.274 0.000 1.078 303 L CA 1.326 55.870 54.840 -0.494 0.000 0.749 303 L CB -0.537 41.190 42.059 -0.553 0.000 0.901 303 L HN 0.215 nan 8.230 nan 0.000 0.433 304 K N 0.329 120.591 120.400 -0.229 0.000 2.009 304 K HA -0.233 4.084 4.320 -0.004 0.000 0.210 304 K C 1.688 178.229 176.600 -0.098 0.000 1.049 304 K CA 2.038 58.245 56.287 -0.134 0.000 0.929 304 K CB -0.046 32.393 32.500 -0.101 0.000 0.714 304 K HN 0.173 nan 8.250 nan 0.000 0.440 305 D N 0.700 121.054 120.400 -0.076 0.000 2.158 305 D HA -0.156 4.481 4.640 -0.004 0.000 0.197 305 D C 1.765 178.027 176.300 -0.064 0.000 0.995 305 D CA 1.271 55.248 54.000 -0.037 0.000 0.846 305 D CB 0.001 40.818 40.800 0.029 0.000 0.941 305 D HN 0.292 nan 8.370 nan 0.000 0.456 306 K N 0.281 120.622 120.400 -0.098 0.000 2.057 306 K HA -0.094 4.223 4.320 -0.004 0.000 0.207 306 K C 1.925 178.476 176.600 -0.082 0.000 1.049 306 K CA 0.803 57.032 56.287 -0.096 0.000 0.931 306 K CB 0.097 32.520 32.500 -0.128 0.000 0.714 306 K HN -0.020 nan 8.250 nan 0.000 0.440 307 K N 0.759 121.107 120.400 -0.087 0.000 2.211 307 K HA -0.046 4.271 4.320 -0.004 0.000 0.203 307 K C 1.121 177.686 176.600 -0.059 0.000 1.050 307 K CA 0.872 57.116 56.287 -0.071 0.000 0.945 307 K CB -0.132 32.324 32.500 -0.073 0.000 0.732 307 K HN 0.166 nan 8.250 nan 0.000 0.451 308 N N 1.442 120.107 118.700 -0.058 0.000 2.268 308 N HA -0.062 4.676 4.740 -0.004 0.000 0.204 308 N C -0.671 174.809 175.510 -0.049 0.000 1.124 308 N CA 0.104 53.124 53.050 -0.051 0.000 0.838 308 N CB 0.190 38.647 38.487 -0.049 0.000 0.994 308 N HN 0.098 nan 8.380 nan 0.000 0.489 309 D N 0.961 121.330 120.400 -0.051 0.000 2.735 309 D HA -0.203 4.434 4.640 -0.004 0.000 0.235 309 D C -0.740 175.531 176.300 -0.049 0.000 1.175 309 D CA 0.607 54.577 54.000 -0.050 0.000 0.683 309 D CB -1.094 39.679 40.800 -0.044 0.000 1.008 309 D HN 0.441 nan 8.370 nan 0.000 0.416 310 I N -0.059 120.481 120.570 -0.049 0.000 2.841 310 I HA 0.429 4.596 4.170 -0.004 0.000 0.298 310 I C -1.409 174.683 176.117 -0.043 0.000 1.304 310 I CA -0.851 60.420 61.300 -0.049 0.000 1.019 310 I CB 1.937 39.909 38.000 -0.047 0.000 1.282 310 I HN 0.047 nan 8.210 nan 0.000 0.432 311 E N 5.445 125.614 120.200 -0.053 0.000 2.241 311 E HA 0.662 5.010 4.350 -0.004 0.000 0.263 311 E C -0.683 175.862 176.600 -0.091 0.000 0.882 311 E CA -0.725 55.650 56.400 -0.042 0.000 0.769 311 E CB 1.890 31.563 29.700 -0.044 0.000 1.185 311 E HN 0.782 nan 8.360 nan 0.000 0.415 312 A N 3.741 126.514 122.820 -0.078 0.000 2.609 312 A HA -0.139 4.178 4.320 -0.004 0.000 0.232 312 A C 1.134 178.523 177.584 -0.325 0.000 1.041 312 A CA 0.652 52.572 52.037 -0.193 0.000 0.753 312 A CB 0.413 19.235 19.000 -0.296 0.000 0.966 312 A HN 0.969 nan 8.150 nan 0.000 0.510 313 Q N 1.000 120.616 119.800 -0.306 0.000 2.096 313 Q HA -0.176 4.162 4.340 -0.004 0.000 0.204 313 Q C 0.308 175.785 176.000 -0.871 0.000 0.982 313 Q CA 2.062 57.565 55.803 -0.501 0.000 0.850 313 Q CB -0.030 28.502 28.738 -0.343 0.000 0.901 313 Q HN 0.884 nan 8.270 nan 0.000 0.422 314 W N -0.278 120.849 121.300 -0.290 0.000 2.570 314 W HA 0.219 4.877 4.660 -0.004 0.000 0.410 314 W C -0.070 176.358 176.519 -0.152 0.000 0.889 314 W CA -0.176 57.047 57.345 -0.203 0.000 2.386 314 W CB 0.233 29.743 29.460 0.082 0.000 1.228 314 W HN 0.392 nan 8.180 nan 0.000 0.692 315 H N -0.740 118.417 119.070 0.146 0.000 1.452 315 H HA -0.374 4.180 4.556 -0.004 0.000 0.090 315 H C 1.690 177.142 175.328 0.207 0.000 0.836 315 H CA 1.965 58.090 56.048 0.128 0.000 1.901 315 H CB -1.158 28.661 29.762 0.095 0.000 2.257 315 H HN 0.186 nan 8.280 nan 0.000 0.961 316 D N 1.042 121.650 120.400 0.346 0.000 2.219 316 D HA -0.135 4.503 4.640 -0.004 0.000 0.205 316 D C 1.732 178.129 176.300 0.161 0.000 0.970 316 D CA 1.582 55.723 54.000 0.234 0.000 0.851 316 D CB -0.455 40.417 40.800 0.119 0.000 0.943 316 D HN 0.695 nan 8.370 nan 0.000 0.488 317 E N 0.839 121.161 120.200 0.204 0.000 2.106 317 E HA -0.128 4.219 4.350 -0.004 0.000 0.192 317 E C 1.877 178.544 176.600 0.113 0.000 0.984 317 E CA 0.923 57.415 56.400 0.154 0.000 0.806 317 E CB 0.174 30.015 29.700 0.235 0.000 0.750 317 E HN 0.084 nan 8.360 nan 0.000 0.458 318 S N -0.065 115.720 115.700 0.143 0.000 2.368 318 S HA -0.160 4.308 4.470 -0.004 0.000 0.225 318 S C 1.738 176.281 174.600 -0.094 0.000 1.030 318 S CA 0.955 59.182 58.200 0.046 0.000 0.999 318 S CB -0.388 62.782 63.200 -0.049 0.000 0.844 318 S HN 0.425 nan 8.310 nan 0.000 0.459 319 H N 0.495 119.573 119.070 0.013 0.000 2.357 319 H HA 0.018 4.572 4.556 -0.004 0.000 0.301 319 H C 2.254 177.531 175.328 -0.085 0.000 1.082 319 H CA 1.296 57.321 56.048 -0.039 0.000 1.342 319 H CB -0.682 29.047 29.762 -0.055 0.000 1.389 319 H HN 0.234 nan 8.280 nan 0.000 0.511 320 L N 1.411 122.619 121.223 -0.023 0.000 2.042 320 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 320 L C 1.889 178.706 176.870 -0.088 0.000 1.076 320 L CA 1.522 56.236 54.840 -0.211 0.000 0.749 320 L CB -0.615 41.284 42.059 -0.267 0.000 0.893 320 L HN 0.130 nan 8.230 nan 0.000 0.432 321 N N -0.323 118.398 118.700 0.036 0.000 2.244 321 N HA -0.197 4.540 4.740 -0.004 0.000 0.183 321 N C 1.819 177.332 175.510 0.004 0.000 1.016 321 N CA 1.090 54.222 53.050 0.138 0.000 0.866 321 N CB -0.015 38.518 38.487 0.076 0.000 0.980 321 N HN 0.271 nan 8.380 nan 0.000 0.430 322 K N 0.844 121.200 120.400 -0.073 0.000 2.057 322 K HA -0.134 4.184 4.320 -0.004 0.000 0.206 322 K C 1.996 178.556 176.600 -0.067 0.000 1.050 322 K CA 1.042 57.262 56.287 -0.112 0.000 0.935 322 K CB -0.860 31.594 32.500 -0.078 0.000 0.715 322 K HN 0.179 nan 8.250 nan 0.000 0.439 323 Y N -0.059 120.143 120.300 -0.164 0.000 2.114 323 Y HA -0.138 4.410 4.550 -0.004 0.000 0.284 323 Y C 1.664 177.458 175.900 -0.176 0.000 1.143 323 Y CA 2.069 60.034 58.100 -0.226 0.000 1.135 323 Y CB -0.436 37.790 38.460 -0.390 0.000 0.980 323 Y HN 0.096 nan 8.280 nan 0.000 0.499 324 F N -0.895 119.042 119.950 -0.021 0.000 2.494 324 F HA -0.179 4.346 4.527 -0.004 0.000 0.298 324 F C 1.973 177.690 175.800 -0.139 0.000 1.106 324 F CA 0.179 58.090 58.000 -0.150 0.000 1.452 324 F CB -0.029 38.776 39.000 -0.325 0.000 1.085 324 F HN 0.234 nan 8.300 nan 0.000 0.569 325 L N 0.089 121.338 121.223 0.043 0.000 2.068 325 L HA -0.092 4.245 4.340 -0.004 0.000 0.204 325 L C 1.882 178.653 176.870 -0.164 0.000 1.076 325 L CA 1.708 56.528 54.840 -0.034 0.000 0.753 325 L CB -0.499 41.504 42.059 -0.094 0.000 0.910 325 L HN 0.037 nan 8.230 nan 0.000 0.439 326 L N -0.372 120.714 121.223 -0.229 0.000 2.109 326 L HA -0.025 4.312 4.340 -0.004 0.000 0.207 326 L C 0.331 177.008 176.870 -0.323 0.000 1.086 326 L CA 0.621 55.305 54.840 -0.260 0.000 0.760 326 L CB -0.462 41.437 42.059 -0.267 0.000 0.910 326 L HN 0.289 nan 8.230 nan 0.000 0.437 327 N N 1.087 119.524 118.700 -0.438 0.000 2.904 327 N HA 0.140 4.878 4.740 -0.004 0.000 0.257 327 N C -0.848 174.526 175.510 -0.227 0.000 1.363 327 N CA -0.343 52.477 53.050 -0.383 0.000 0.856 327 N CB 0.870 39.000 38.487 -0.594 0.000 1.166 327 N HN 0.046 nan 8.380 nan 0.000 0.499 328 K N 1.847 122.031 120.400 -0.360 0.000 2.569 328 K HA 0.028 4.346 4.320 -0.004 0.000 0.280 328 K C -1.972 174.534 176.600 -0.157 0.000 0.984 328 K CA -0.624 55.351 56.287 -0.519 0.000 1.064 328 K CB 0.045 31.672 32.500 -1.454 0.000 0.866 328 K HN 0.332 nan 8.250 nan 0.000 0.492 329 P HA 0.029 nan 4.420 nan 0.000 0.274 329 P C 0.495 177.912 177.300 0.195 0.000 1.231 329 P CA -0.161 62.907 63.100 -0.053 0.000 0.790 329 P CB 0.478 31.861 31.700 -0.528 0.000 0.951 330 T N -1.664 112.974 114.554 0.140 0.000 3.129 330 T HA 0.101 4.449 4.350 -0.004 0.000 0.251 330 T C 0.508 175.275 174.700 0.111 0.000 1.117 330 T CA 0.397 62.603 62.100 0.175 0.000 1.034 330 T CB -0.040 68.912 68.868 0.141 0.000 0.968 330 T HN 0.516 nan 8.240 nan 0.000 0.526 331 K N 0.228 120.655 120.400 0.046 0.000 2.572 331 K HA 0.574 4.892 4.320 -0.004 0.000 0.263 331 K C -2.136 174.413 176.600 -0.084 0.000 0.932 331 K CA -0.891 55.378 56.287 -0.031 0.000 0.838 331 K CB 1.742 34.216 32.500 -0.043 0.000 1.366 331 K HN 0.177 nan 8.250 nan 0.000 0.425 332 I N 4.838 125.334 120.570 -0.124 0.000 2.545 332 I HA 0.368 4.536 4.170 -0.004 0.000 0.292 332 I C -0.578 175.412 176.117 -0.212 0.000 1.040 332 I CA -1.110 60.102 61.300 -0.146 0.000 1.068 332 I CB 1.820 39.721 38.000 -0.165 0.000 1.251 332 I HN 0.422 nan 8.210 nan 0.000 0.424 333 L N 4.328 125.422 121.223 -0.215 0.000 2.325 333 L HA 0.443 4.780 4.340 -0.004 0.000 0.279 333 L C 0.642 177.313 176.870 -0.331 0.000 1.054 333 L CA -0.493 54.133 54.840 -0.358 0.000 0.804 333 L CB 1.652 43.474 42.059 -0.395 0.000 1.200 333 L HN 0.695 nan 8.230 nan 0.000 0.436 334 S N 1.596 116.995 115.700 -0.502 0.000 2.624 334 S HA 0.298 4.765 4.470 -0.004 0.000 0.263 334 S C -1.944 172.369 174.600 -0.479 0.000 1.287 334 S CA -1.077 56.584 58.200 -0.899 0.000 0.990 334 S CB 1.026 62.992 63.200 -2.058 0.000 0.950 334 S HN 0.422 nan 8.310 nan 0.000 0.561 335 P HA -0.067 nan 4.420 nan 0.000 0.223 335 P C 0.751 178.015 177.300 -0.060 0.000 1.144 335 P CA 1.116 64.130 63.100 -0.142 0.000 0.783 335 P CB -0.089 31.485 31.700 -0.211 0.000 0.771 336 E N -2.145 117.868 120.200 -0.311 0.000 2.338 336 E HA -0.165 4.183 4.350 -0.004 0.000 0.197 336 E C 0.778 177.228 176.600 -0.250 0.000 1.007 336 E CA 0.820 57.039 56.400 -0.300 0.000 0.849 336 E CB -0.390 29.106 29.700 -0.340 0.000 0.774 336 E HN 0.454 nan 8.360 nan 0.000 0.506 337 Y N -1.297 118.927 120.300 -0.126 0.000 2.457 337 Y HA 0.177 4.724 4.550 -0.004 0.000 0.263 337 Y C 0.419 176.401 175.900 0.138 0.000 1.164 337 Y CA -0.167 57.908 58.100 -0.041 0.000 1.274 337 Y CB 0.964 39.310 38.460 -0.191 0.000 1.097 337 Y HN -0.027 nan 8.280 nan 0.000 0.523 338 C N 1.310 120.780 119.300 0.283 0.000 2.818 338 C HA 0.126 4.584 4.460 -0.004 0.000 0.319 338 C C -0.827 174.467 174.990 0.508 0.000 0.841 338 C CA -1.137 58.113 59.018 0.387 0.000 1.039 338 C CB -1.249 26.741 27.740 0.416 0.000 1.580 338 C HN 0.549 nan 8.230 nan 0.000 0.663 339 W N 3.143 124.465 121.300 0.037 0.000 2.449 339 W HA 0.512 5.170 4.660 -0.004 0.000 0.331 339 W C -0.836 175.347 176.519 -0.560 0.000 1.119 339 W CA 0.095 57.276 57.345 -0.273 0.000 1.240 339 W CB 1.340 30.534 29.460 -0.444 0.000 1.251 339 W HN 0.611 nan 8.180 nan 0.000 0.576 340 D N 3.636 122.874 120.400 -1.937 0.000 2.460 340 D HA 0.125 4.762 4.640 -0.004 0.000 0.232 340 D C 0.358 175.869 176.300 -1.314 0.000 1.079 340 D CA -0.394 52.602 54.000 -1.673 0.000 0.864 340 D CB 0.273 39.823 40.800 -2.083 0.000 1.048 340 D HN 0.338 nan 8.370 nan 0.000 0.523 341 Y N 1.572 121.584 120.300 -0.481 0.000 2.384 341 Y HA -0.210 4.337 4.550 -0.004 0.000 0.289 341 Y C 1.989 177.812 175.900 -0.127 0.000 1.152 341 Y CA 0.848 58.872 58.100 -0.126 0.000 1.258 341 Y CB -0.102 38.390 38.460 0.054 0.000 0.979 341 Y HN 0.616 nan 8.280 nan 0.000 0.549 342 H N 0.304 119.306 119.070 -0.113 0.000 2.489 342 H HA -0.154 4.399 4.556 -0.004 0.000 0.295 342 H C 1.705 176.952 175.328 -0.135 0.000 1.082 342 H CA 1.584 57.603 56.048 -0.047 0.000 1.295 342 H CB -0.333 29.451 29.762 0.038 0.000 1.380 342 H HN 0.366 nan 8.280 nan 0.000 0.548 343 I N -0.685 119.600 120.570 -0.475 0.000 2.761 343 I HA 0.073 4.240 4.170 -0.004 0.000 0.261 343 I C 1.591 177.565 176.117 -0.238 0.000 1.198 343 I CA 0.547 61.459 61.300 -0.647 0.000 1.482 343 I CB -0.217 37.141 38.000 -1.070 0.000 1.100 343 I HN 0.559 nan 8.210 nan 0.000 0.445 344 G N 1.273 110.056 108.800 -0.029 0.000 2.451 344 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.208 344 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.208 344 G C -1.084 174.020 174.900 0.339 0.000 1.248 344 G CA -0.486 44.678 45.100 0.108 0.000 0.989 344 G HN 0.033 nan 8.290 nan 0.000 0.559 345 L N 2.412 123.766 121.223 0.218 0.000 2.489 345 L HA 0.550 4.887 4.340 -0.004 0.000 0.257 345 L C -1.662 175.220 176.870 0.019 0.000 1.215 345 L CA -1.232 53.702 54.840 0.157 0.000 0.915 345 L CB 0.907 43.049 42.059 0.139 0.000 1.146 345 L HN 0.698 nan 8.230 nan 0.000 0.494 346 P HA 0.209 nan 4.420 nan 0.000 0.272 346 P C 0.810 178.076 177.300 -0.057 0.000 1.240 346 P CA 0.017 63.113 63.100 -0.006 0.000 0.791 346 P CB 0.958 32.692 31.700 0.057 0.000 0.978 347 A N 1.571 124.374 122.820 -0.029 0.000 1.927 347 A HA -0.263 4.055 4.320 -0.004 0.000 0.220 347 A C 1.828 179.384 177.584 -0.046 0.000 1.185 347 A CA 2.298 54.313 52.037 -0.037 0.000 0.639 347 A CB -1.206 17.778 19.000 -0.026 0.000 0.820 347 A HN 0.576 nan 8.150 nan 0.000 0.451 348 D N -0.320 120.070 120.400 -0.016 0.000 2.182 348 D HA -0.071 4.566 4.640 -0.004 0.000 0.201 348 D C 0.529 176.833 176.300 0.006 0.000 0.986 348 D CA 0.682 54.693 54.000 0.018 0.000 0.847 348 D CB -0.189 40.718 40.800 0.178 0.000 0.942 348 D HN 0.328 nan 8.370 nan 0.000 0.467 349 I N 1.961 122.408 120.570 -0.204 0.000 2.294 349 I HA 0.037 4.205 4.170 -0.004 0.000 0.295 349 I C 1.371 177.348 176.117 -0.233 0.000 1.098 349 I CA -0.118 60.958 61.300 -0.373 0.000 1.277 349 I CB 0.889 38.294 38.000 -0.991 0.000 1.434 349 I HN -0.204 nan 8.210 nan 0.000 0.498 350 K N 4.212 124.547 120.400 -0.108 0.000 2.067 350 K HA 0.121 4.438 4.320 -0.004 0.000 0.203 350 K C 0.331 176.887 176.600 -0.074 0.000 1.048 350 K CA 0.827 57.073 56.287 -0.067 0.000 0.954 350 K CB 0.301 32.795 32.500 -0.011 0.000 0.737 350 K HN 0.361 nan 8.250 nan 0.000 0.444 351 L N 1.143 122.311 121.223 -0.092 0.000 2.529 351 L HA 0.250 4.587 4.340 -0.004 0.000 0.260 351 L C -1.194 175.587 176.870 -0.149 0.000 0.997 351 L CA -0.489 54.301 54.840 -0.083 0.000 0.885 351 L CB 1.576 43.610 42.059 -0.041 0.000 1.185 351 L HN -0.267 nan 8.230 nan 0.000 0.442 352 V N 5.560 125.397 119.914 -0.129 0.000 2.540 352 V HA 0.021 4.139 4.120 -0.004 0.000 0.297 352 V C 1.006 177.025 176.094 -0.126 0.000 1.024 352 V CA 0.379 62.594 62.300 -0.141 0.000 1.105 352 V CB 0.653 32.455 31.823 -0.036 0.000 0.938 352 V HN 0.755 nan 8.190 nan 0.000 0.482 353 K N 3.460 123.743 120.400 -0.195 0.000 2.348 353 K HA 0.390 4.707 4.320 -0.004 0.000 0.194 353 K C 0.067 176.688 176.600 0.035 0.000 1.052 353 K CA 0.242 56.450 56.287 -0.131 0.000 1.004 353 K CB 0.453 32.739 32.500 -0.358 0.000 0.873 353 K HN 0.638 nan 8.250 nan 0.000 0.523 354 M N 0.188 119.797 119.600 0.015 0.000 2.365 354 M HA 0.289 4.766 4.480 -0.004 0.000 0.287 354 M C -1.853 174.483 176.300 0.061 0.000 1.154 354 M CA -0.350 54.939 55.300 -0.019 0.000 0.941 354 M CB 2.212 34.759 32.600 -0.089 0.000 1.704 354 M HN 0.024 nan 8.290 nan 0.000 0.479 355 S N 2.132 117.883 115.700 0.085 0.000 2.548 355 S HA 0.815 5.282 4.470 -0.004 0.000 0.286 355 S C -1.553 173.214 174.600 0.278 0.000 1.098 355 S CA -0.777 57.505 58.200 0.138 0.000 0.930 355 S CB 0.869 64.136 63.200 0.111 0.000 1.070 355 S HN 0.684 nan 8.310 nan 0.000 0.480 356 W N 1.702 122.981 121.300 -0.034 0.000 2.170 356 W HA 0.381 5.039 4.660 -0.004 0.000 0.336 356 W C 0.821 177.343 176.519 0.006 0.000 1.283 356 W CA -0.680 56.658 57.345 -0.011 0.000 1.224 356 W CB 0.101 29.561 29.460 -0.001 0.000 1.132 356 W HN 0.556 nan 8.180 nan 0.000 0.571 357 Q N 1.227 121.128 119.800 0.169 0.000 2.259 357 Q HA 0.214 4.551 4.340 -0.004 0.000 0.246 357 Q C 0.045 176.108 176.000 0.104 0.000 0.920 357 Q CA -0.193 55.667 55.803 0.096 0.000 0.895 357 Q CB 1.093 29.770 28.738 -0.102 0.000 1.220 357 Q HN 0.329 nan 8.270 nan 0.000 0.439 358 T N 3.430 118.052 114.554 0.115 0.000 2.928 358 T HA 0.048 4.395 4.350 -0.004 0.000 0.305 358 T C 0.291 174.979 174.700 -0.021 0.000 1.035 358 T CA -0.275 61.856 62.100 0.051 0.000 1.145 358 T CB 0.329 69.224 68.868 0.045 0.000 0.963 358 T HN 0.073 nan 8.240 nan 0.000 0.545 359 K N 3.596 123.910 120.400 -0.144 0.000 2.401 359 K HA 0.105 4.422 4.320 -0.004 0.000 0.278 359 K C 0.502 176.907 176.600 -0.324 0.000 1.018 359 K CA 0.263 56.328 56.287 -0.370 0.000 0.981 359 K CB 0.409 32.471 32.500 -0.731 0.000 0.933 359 K HN 0.680 nan 8.250 nan 0.000 0.477 360 E N 2.473 122.502 120.200 -0.286 0.000 3.858 360 E HA 0.089 4.437 4.350 -0.004 0.000 0.208 360 E C 0.267 176.785 176.600 -0.136 0.000 1.041 360 E CA -0.094 56.187 56.400 -0.198 0.000 1.368 360 E CB 0.155 29.730 29.700 -0.207 0.000 1.176 360 E HN 0.525 nan 8.360 nan 0.000 0.448 361 Y N 0.371 120.579 120.300 -0.153 0.000 2.193 361 Y HA -0.327 4.220 4.550 -0.004 0.000 0.285 361 Y C 2.469 178.287 175.900 -0.136 0.000 1.166 361 Y CA 0.973 58.966 58.100 -0.178 0.000 1.181 361 Y CB -0.094 38.264 38.460 -0.171 0.000 0.976 361 Y HN 0.306 nan 8.280 nan 0.000 0.520 362 N N 0.267 119.004 118.700 0.060 0.000 2.149 362 N HA -0.158 4.580 4.740 -0.004 0.000 0.188 362 N C 1.404 176.913 175.510 -0.001 0.000 1.019 362 N CA 1.488 54.555 53.050 0.028 0.000 0.857 362 N CB -0.253 38.244 38.487 0.017 0.000 0.997 362 N HN 0.080 nan 8.380 nan 0.000 0.426 363 V N -0.331 119.551 119.914 -0.054 0.000 2.492 363 V HA -0.051 4.067 4.120 -0.004 0.000 0.241 363 V C 2.109 178.142 176.094 -0.101 0.000 1.041 363 V CA 1.291 63.548 62.300 -0.072 0.000 1.057 363 V CB -0.200 31.562 31.823 -0.101 0.000 0.711 363 V HN 0.395 nan 8.190 nan 0.000 0.468 364 V N -1.686 118.105 119.914 -0.205 0.000 3.461 364 V HA 0.200 4.318 4.120 -0.004 0.000 0.267 364 V C 0.970 177.114 176.094 0.082 0.000 1.186 364 V CA 0.524 62.726 62.300 -0.163 0.000 1.154 364 V CB -0.751 30.740 31.823 -0.554 0.000 0.802 364 V HN 0.395 nan 8.190 nan 0.000 0.474 365 R N 0.900 121.424 120.500 0.040 0.000 2.740 365 R HA 0.541 4.879 4.340 -0.004 0.000 0.282 365 R C -0.426 175.924 176.300 0.084 0.000 0.969 365 R CA -0.439 55.695 56.100 0.056 0.000 0.918 365 R CB 1.173 31.356 30.300 -0.196 0.000 1.175 365 R HN 0.190 nan 8.270 nan 0.000 0.464 366 N N 1.712 120.497 118.700 0.142 0.000 2.235 366 N HA 0.050 4.788 4.740 -0.004 0.000 0.231 366 N C -0.840 174.751 175.510 0.134 0.000 1.177 366 N CA -0.056 53.064 53.050 0.117 0.000 0.874 366 N CB 0.376 38.921 38.487 0.098 0.000 1.097 366 N HN 0.641 nan 8.380 nan 0.000 0.518 367 N N -1.186 117.639 118.700 0.208 0.000 3.039 367 N HA 0.231 4.969 4.740 -0.004 0.000 0.257 367 N C 0.197 175.855 175.510 0.246 0.000 1.497 367 N CA -0.326 52.837 53.050 0.189 0.000 0.861 367 N CB 1.689 40.255 38.487 0.131 0.000 1.479 367 N HN -0.184 nan 8.380 nan 0.000 0.547 368 V N 0.000 120.004 119.914 0.151 0.000 2.409 368 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 368 V CA 0.000 62.382 62.300 0.137 0.000 1.235 368 V CB 0.000 31.885 31.823 0.103 0.000 1.184 368 V HN 0.000 nan 8.190 nan 0.000 0.556