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 3ee9_1_B DATA FIRST_RESID 87 DATA SEQUENCE SRYITDMTIE ELSRDWFMLM PKQKVEGPLC IRIDQAIMDK NIMLKANFSV DATA SEQUENCE IFDRLETLIL LRAFTEEGAI VGEISPLPSF PGHTIEDVKN AIGVLIGGLE DATA SEQUENCE WNDNTVRVSK TLQRFAWG 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 87 S HA 0.000 nan 4.470 nan 0.000 0.327 87 S C 0.000 174.530 174.600 -0.117 0.000 1.055 87 S CA 0.000 58.094 58.200 -0.177 0.000 1.107 87 S CB 0.000 63.100 63.200 -0.167 0.000 0.593 88 R N 2.084 122.509 120.500 -0.124 0.000 2.807 88 R HA 0.622 4.962 4.340 -0.000 0.000 0.276 88 R C -1.968 174.284 176.300 -0.079 0.000 0.979 88 R CA -0.651 55.389 56.100 -0.099 0.000 0.928 88 R CB 1.182 31.403 30.300 -0.133 0.000 1.191 88 R HN 0.406 nan 8.270 nan 0.000 0.471 89 Y N 5.102 125.276 120.300 -0.210 0.000 2.356 89 Y HA 0.389 4.939 4.550 -0.000 0.000 0.334 89 Y C -0.997 174.718 175.900 -0.308 0.000 0.958 89 Y CA -1.374 56.583 58.100 -0.238 0.000 1.196 89 Y CB 0.857 39.226 38.460 -0.151 0.000 1.137 89 Y HN 0.398 nan 8.280 nan 0.000 0.485 90 I N 5.749 125.864 120.570 -0.758 0.000 2.365 90 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 90 I C 0.283 175.827 176.117 -0.954 0.000 1.004 90 I CA -0.309 60.470 61.300 -0.869 0.000 1.311 90 I CB 1.084 38.357 38.000 -1.213 0.000 1.401 90 I HN 0.721 nan 8.210 nan 0.000 0.491 91 T N 0.590 114.760 114.554 -0.641 0.000 3.241 91 T HA 0.297 4.647 4.350 -0.000 0.000 0.387 91 T C 0.432 174.989 174.700 -0.238 0.000 1.451 91 T CA -0.748 61.061 62.100 -0.484 0.000 1.363 91 T CB 0.492 69.079 68.868 -0.468 0.000 1.074 91 T HN 0.360 nan 8.240 nan 0.000 0.598 92 D N 2.176 122.492 120.400 -0.140 0.000 2.144 92 D HA 0.004 4.644 4.640 -0.000 0.000 0.199 92 D C 0.858 177.102 176.300 -0.093 0.000 0.984 92 D CA 1.228 55.192 54.000 -0.060 0.000 0.834 92 D CB 0.029 40.851 40.800 0.037 0.000 0.955 92 D HN 0.556 nan 8.370 nan 0.000 0.465 93 M N 0.593 120.147 119.600 -0.077 0.000 2.274 93 M HA 0.136 4.616 4.480 -0.000 0.000 0.344 93 M C 0.784 177.030 176.300 -0.091 0.000 1.161 93 M CA -0.411 54.834 55.300 -0.092 0.000 1.126 93 M CB 1.650 34.257 32.600 0.013 0.000 1.522 93 M HN -0.114 nan 8.290 nan 0.000 0.461 94 T N -1.108 113.384 114.554 -0.104 0.000 2.748 94 T HA 0.231 4.581 4.350 -0.000 0.000 0.304 94 T C 1.111 175.798 174.700 -0.023 0.000 1.041 94 T CA -0.447 61.614 62.100 -0.066 0.000 1.033 94 T CB 0.533 69.360 68.868 -0.068 0.000 0.995 94 T HN 0.593 nan 8.240 nan 0.000 0.536 95 I N 0.217 120.783 120.570 -0.007 0.000 2.394 95 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 95 I C 2.901 179.035 176.117 0.029 0.000 1.136 95 I CA 1.239 62.551 61.300 0.019 0.000 1.425 95 I CB -0.437 37.576 38.000 0.021 0.000 1.079 95 I HN 0.771 nan 8.210 nan 0.000 0.425 96 E N 1.672 121.883 120.200 0.018 0.000 2.046 96 E HA -0.212 4.138 4.350 -0.000 0.000 0.190 96 E C 1.914 178.544 176.600 0.050 0.000 0.982 96 E CA 1.422 57.840 56.400 0.030 0.000 0.800 96 E CB 0.023 29.734 29.700 0.018 0.000 0.756 96 E HN 0.511 nan 8.360 nan 0.000 0.449 97 E N 0.481 120.705 120.200 0.040 0.000 2.058 97 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 97 E C 2.246 178.930 176.600 0.140 0.000 0.997 97 E CA 1.183 57.644 56.400 0.102 0.000 0.801 97 E CB -0.222 29.483 29.700 0.008 0.000 0.746 97 E HN 0.126 nan 8.360 nan 0.000 0.450 98 L N 0.574 121.855 121.223 0.098 0.000 2.079 98 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 98 L C 1.931 178.853 176.870 0.086 0.000 1.081 98 L CA 1.722 56.620 54.840 0.097 0.000 0.752 98 L CB -0.020 42.089 42.059 0.084 0.000 0.896 98 L HN -0.076 nan 8.230 nan 0.000 0.433 99 S N -1.546 114.199 115.700 0.075 0.000 2.503 99 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 99 S C 0.911 175.553 174.600 0.071 0.000 1.003 99 S CA -0.342 57.898 58.200 0.067 0.000 0.910 99 S CB -0.132 63.101 63.200 0.055 0.000 0.790 99 S HN 0.355 nan 8.310 nan 0.000 0.514 100 R N 2.514 123.063 120.500 0.082 0.000 2.640 100 R HA -0.003 4.337 4.340 -0.000 0.000 0.270 100 R C -1.068 175.286 176.300 0.090 0.000 1.024 100 R CA 0.308 56.461 56.100 0.089 0.000 1.085 100 R CB 0.226 30.588 30.300 0.104 0.000 0.963 100 R HN 0.134 nan 8.270 nan 0.000 0.426 101 D N 4.314 124.751 120.400 0.063 0.000 2.304 101 D HA 0.203 4.843 4.640 -0.000 0.000 0.247 101 D C -0.297 175.969 176.300 -0.057 0.000 1.089 101 D CA 0.218 54.183 54.000 -0.058 0.000 0.910 101 D CB 0.798 41.561 40.800 -0.062 0.000 1.199 101 D HN 0.501 nan 8.370 nan 0.000 0.426 102 W N 0.973 121.918 121.300 -0.591 0.000 3.107 102 W HA 0.593 5.253 4.660 -0.001 0.000 0.331 102 W C -2.399 173.629 176.519 -0.818 0.000 1.204 102 W CA -1.179 55.878 57.345 -0.479 0.000 1.184 102 W CB 0.143 29.464 29.460 -0.232 0.000 1.421 102 W HN 0.132 nan 8.180 nan 0.000 0.544 103 F N 2.620 122.488 119.950 -0.137 0.000 2.556 103 F HA 0.496 5.023 4.527 -0.000 0.000 0.314 103 F C 0.339 175.995 175.800 -0.240 0.000 1.106 103 F CA -1.297 56.503 58.000 -0.333 0.000 0.911 103 F CB 2.311 41.220 39.000 -0.151 0.000 1.190 103 F HN -0.007 nan 8.300 nan 0.000 0.448 104 M N 4.020 123.485 119.600 -0.225 0.000 2.120 104 M HA 0.182 4.662 4.480 -0.000 0.000 0.354 104 M C 0.970 177.282 176.300 0.019 0.000 1.287 104 M CA -0.579 54.679 55.300 -0.070 0.000 1.103 104 M CB 1.147 33.657 32.600 -0.150 0.000 1.623 104 M HN 0.740 nan 8.290 nan 0.000 0.471 105 L N 4.664 125.927 121.223 0.066 0.000 2.017 105 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 105 L C 0.523 177.411 176.870 0.030 0.000 1.073 105 L CA 2.056 56.924 54.840 0.047 0.000 0.745 105 L CB 0.002 42.096 42.059 0.059 0.000 0.894 105 L HN 0.696 nan 8.230 nan 0.000 0.432 106 M N 1.165 120.788 119.600 0.039 0.000 2.182 106 M HA 0.342 4.822 4.480 -0.000 0.000 0.285 106 M C -2.323 173.991 176.300 0.023 0.000 0.956 106 M CA -1.798 53.520 55.300 0.029 0.000 0.878 106 M CB 1.181 33.806 32.600 0.041 0.000 1.373 106 M HN -0.104 nan 8.290 nan 0.000 0.393 107 P HA 0.077 nan 4.420 nan 0.000 0.266 107 P C -0.919 176.377 177.300 -0.007 0.000 1.195 107 P CA 0.063 63.152 63.100 -0.019 0.000 0.768 107 P CB 0.572 32.243 31.700 -0.049 0.000 0.838 108 K N 2.596 122.997 120.400 0.001 0.000 2.535 108 K HA 0.324 4.644 4.320 -0.000 0.000 0.250 108 K C -1.179 175.417 176.600 -0.007 0.000 0.948 108 K CA -0.519 55.763 56.287 -0.009 0.000 0.796 108 K CB 1.285 33.779 32.500 -0.011 0.000 1.216 108 K HN 0.435 nan 8.250 nan 0.000 0.432 109 Q N 2.659 122.447 119.800 -0.019 0.000 2.389 109 Q HA 0.439 4.779 4.340 -0.000 0.000 0.277 109 Q C -1.558 174.427 176.000 -0.024 0.000 1.082 109 Q CA -1.080 54.713 55.803 -0.017 0.000 0.810 109 Q CB 3.291 32.017 28.738 -0.020 0.000 1.374 109 Q HN 0.392 nan 8.270 nan 0.000 0.422 110 K N 0.880 121.265 120.400 -0.025 0.000 2.502 110 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 110 K C -1.638 174.943 176.600 -0.031 0.000 0.938 110 K CA -0.604 55.665 56.287 -0.030 0.000 0.819 110 K CB 2.312 34.789 32.500 -0.039 0.000 1.333 110 K HN 0.434 nan 8.250 nan 0.000 0.434 111 V N 2.892 122.788 119.914 -0.029 0.000 2.370 111 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 111 V C -0.507 175.551 176.094 -0.060 0.000 1.029 111 V CA -0.437 61.838 62.300 -0.041 0.000 0.870 111 V CB 1.104 32.920 31.823 -0.013 0.000 0.984 111 V HN 0.759 nan 8.190 nan 0.000 0.451 112 E N 4.375 124.521 120.200 -0.091 0.000 2.376 112 E HA 0.552 4.902 4.350 -0.000 0.000 0.236 112 E C 0.623 177.136 176.600 -0.146 0.000 0.962 112 E CA 0.703 57.046 56.400 -0.095 0.000 0.768 112 E CB 0.489 30.138 29.700 -0.085 0.000 1.236 112 E HN 0.906 nan 8.360 nan 0.000 0.431 113 G N 5.024 113.732 108.800 -0.153 0.000 2.561 113 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.289 113 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.289 113 G C -1.569 172.977 174.900 -0.590 0.000 1.169 113 G CA -0.012 44.942 45.100 -0.242 0.000 0.980 113 G HN 0.551 nan 8.290 nan 0.000 0.550 114 P HA 0.368 nan 4.420 nan 0.000 0.256 114 P C 0.157 177.190 177.300 -0.445 0.000 1.384 114 P CA 0.426 62.876 63.100 -1.082 0.000 0.879 114 P CB -0.101 31.274 31.700 -0.542 0.000 1.403 115 L N -0.581 120.452 121.223 -0.317 0.000 2.354 115 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 115 L C -0.366 176.422 176.870 -0.136 0.000 1.008 115 L CA -1.058 53.669 54.840 -0.188 0.000 0.819 115 L CB 2.619 44.555 42.059 -0.204 0.000 1.339 115 L HN -0.133 nan 8.230 nan 0.000 0.420 116 C N 3.498 122.748 119.300 -0.083 0.000 2.408 116 C HA 0.738 5.198 4.460 -0.000 0.000 0.321 116 C C -0.476 174.491 174.990 -0.039 0.000 1.245 116 C CA -0.486 58.504 59.018 -0.047 0.000 1.523 116 C CB 0.149 27.881 27.740 -0.013 0.000 2.178 116 C HN 0.636 nan 8.230 nan 0.000 0.488 117 I N 5.743 126.293 120.570 -0.033 0.000 2.465 117 I HA 0.611 4.781 4.170 -0.000 0.000 0.291 117 I C -0.081 176.040 176.117 0.007 0.000 1.014 117 I CA -0.435 60.850 61.300 -0.025 0.000 1.093 117 I CB 1.429 39.401 38.000 -0.047 0.000 1.267 117 I HN 0.569 nan 8.210 nan 0.000 0.431 118 R N 6.701 127.233 120.500 0.052 0.000 2.686 118 R HA 0.810 5.150 4.340 -0.000 0.000 0.283 118 R C -1.160 175.241 176.300 0.168 0.000 0.978 118 R CA -0.815 55.348 56.100 0.105 0.000 0.897 118 R CB 2.921 33.322 30.300 0.169 0.000 1.192 118 R HN 0.677 nan 8.270 nan 0.000 0.457 119 I N -2.324 118.337 120.570 0.152 0.000 2.994 119 I HA 0.501 4.671 4.170 -0.000 0.000 0.306 119 I C -1.211 175.024 176.117 0.197 0.000 1.195 119 I CA -1.081 60.331 61.300 0.187 0.000 1.001 119 I CB 2.537 40.583 38.000 0.076 0.000 1.244 119 I HN 0.320 nan 8.210 nan 0.000 0.437 120 D N 3.032 123.577 120.400 0.242 0.000 2.347 120 D HA 0.221 4.861 4.640 -0.000 0.000 0.235 120 D C 0.577 176.948 176.300 0.119 0.000 1.149 120 D CA -0.004 54.105 54.000 0.182 0.000 0.850 120 D CB 1.568 42.524 40.800 0.260 0.000 1.061 120 D HN 0.648 nan 8.370 nan 0.000 0.487 121 Q N 2.395 122.251 119.800 0.093 0.000 2.364 121 Q HA -0.111 4.229 4.340 -0.000 0.000 0.209 121 Q C 1.618 177.675 176.000 0.095 0.000 0.977 121 Q CA 1.054 56.915 55.803 0.096 0.000 0.885 121 Q CB 0.147 28.934 28.738 0.082 0.000 0.941 121 Q HN 0.586 nan 8.270 nan 0.000 0.464 122 A N 0.671 123.541 122.820 0.084 0.000 2.066 122 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 122 A C 0.943 178.567 177.584 0.067 0.000 1.157 122 A CA 0.367 52.447 52.037 0.072 0.000 0.670 122 A CB 0.045 19.086 19.000 0.069 0.000 0.804 122 A HN 0.159 nan 8.150 nan 0.000 0.453 123 I N 1.598 122.212 120.570 0.072 0.000 2.471 123 I HA 0.305 4.475 4.170 -0.000 0.000 0.286 123 I C 0.288 176.434 176.117 0.048 0.000 1.079 123 I CA 0.554 61.887 61.300 0.056 0.000 1.398 123 I CB -0.114 37.916 38.000 0.050 0.000 1.403 123 I HN 0.524 nan 8.210 nan 0.000 0.530 124 M N 3.958 123.578 119.600 0.034 0.000 2.644 124 M HA 0.464 4.944 4.480 -0.000 0.000 0.273 124 M C -0.679 175.627 176.300 0.010 0.000 1.253 124 M CA -0.689 54.625 55.300 0.022 0.000 0.852 124 M CB 2.617 35.228 32.600 0.018 0.000 1.708 124 M HN 0.410 nan 8.290 nan 0.000 0.471 125 D N 0.558 120.958 120.400 0.000 0.000 2.751 125 D HA -0.137 4.503 4.640 -0.000 0.000 0.233 125 D C -0.787 175.514 176.300 0.002 0.000 1.149 125 D CA 1.259 55.256 54.000 -0.004 0.000 0.682 125 D CB -0.727 40.069 40.800 -0.007 0.000 1.068 125 D HN 0.589 nan 8.370 nan 0.000 0.429 126 K N -0.004 120.399 120.400 0.005 0.000 2.328 126 K HA 0.329 4.649 4.320 -0.000 0.000 0.246 126 K C -0.012 176.591 176.600 0.006 0.000 0.955 126 K CA -0.735 55.556 56.287 0.007 0.000 0.817 126 K CB 1.260 33.766 32.500 0.009 0.000 1.208 126 K HN -0.119 nan 8.250 nan 0.000 0.432 127 N N 2.448 121.153 118.700 0.007 0.000 2.411 127 N HA 0.228 4.968 4.740 -0.000 0.000 0.259 127 N C -0.750 174.766 175.510 0.011 0.000 1.103 127 N CA 0.158 53.214 53.050 0.008 0.000 0.954 127 N CB 0.455 38.947 38.487 0.009 0.000 1.085 127 N HN 0.375 nan 8.380 nan 0.000 0.485 128 I N 2.082 122.655 120.570 0.005 0.000 2.474 128 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 128 I C -0.124 175.997 176.117 0.008 0.000 1.005 128 I CA -0.838 60.462 61.300 0.001 0.000 1.113 128 I CB 1.762 39.746 38.000 -0.027 0.000 1.289 128 I HN 0.206 nan 8.210 nan 0.000 0.436 129 M N 7.543 127.165 119.600 0.038 0.000 2.167 129 M HA 0.460 4.940 4.480 -0.000 0.000 0.333 129 M C -1.407 174.935 176.300 0.070 0.000 1.030 129 M CA -0.305 55.024 55.300 0.048 0.000 0.963 129 M CB 1.135 33.772 32.600 0.060 0.000 1.589 129 M HN 0.349 nan 8.290 nan 0.000 0.431 130 L N 5.741 126.968 121.223 0.006 0.000 2.313 130 L HA 0.398 4.738 4.340 -0.000 0.000 0.282 130 L C -0.143 176.758 176.870 0.051 0.000 1.092 130 L CA -0.202 54.628 54.840 -0.017 0.000 0.831 130 L CB 0.226 42.209 42.059 -0.126 0.000 1.159 130 L HN 0.668 nan 8.230 nan 0.000 0.442 131 K N 3.069 123.550 120.400 0.136 0.000 2.324 131 K HA 0.816 5.136 4.320 -0.000 0.000 0.253 131 K C -0.892 175.804 176.600 0.160 0.000 0.932 131 K CA -0.581 55.801 56.287 0.158 0.000 0.799 131 K CB 2.669 35.279 32.500 0.183 0.000 1.154 131 K HN 0.660 nan 8.250 nan 0.000 0.425 132 A N 2.475 125.413 122.820 0.197 0.000 2.454 132 A HA 0.616 4.936 4.320 -0.000 0.000 0.302 132 A C -1.264 176.510 177.584 0.316 0.000 1.079 132 A CA -0.919 51.276 52.037 0.262 0.000 0.731 132 A CB 1.090 20.238 19.000 0.247 0.000 1.299 132 A HN 0.677 nan 8.150 nan 0.000 0.413 133 N N 0.506 119.362 118.700 0.259 0.000 2.400 133 N HA 0.814 5.553 4.740 -0.000 0.000 0.288 133 N C -1.076 174.643 175.510 0.348 0.000 1.024 133 N CA -0.022 53.090 53.050 0.102 0.000 0.894 133 N CB 1.073 39.609 38.487 0.082 0.000 1.173 133 N HN 0.602 nan 8.380 nan 0.000 0.487 134 F N -1.739 118.271 119.950 0.100 0.000 2.719 134 F HA 0.575 5.103 4.527 0.000 0.000 0.309 134 F C -0.355 175.559 175.800 0.190 0.000 1.138 134 F CA -1.369 56.731 58.000 0.168 0.000 0.943 134 F CB 0.616 39.670 39.000 0.090 0.000 1.304 134 F HN 0.264 nan 8.300 nan 0.000 0.445 135 S N 1.045 116.927 115.700 0.303 0.000 2.585 135 S HA 0.858 5.328 4.470 -0.000 0.000 0.277 135 S C -1.154 173.502 174.600 0.093 0.000 1.241 135 S CA -0.569 57.711 58.200 0.133 0.000 1.041 135 S CB 1.689 64.933 63.200 0.074 0.000 0.987 135 S HN 0.823 nan 8.310 nan 0.000 0.512 136 V N 2.950 122.818 119.914 -0.077 0.000 2.638 136 V HA 0.593 4.713 4.120 -0.000 0.000 0.306 136 V C -1.033 174.972 176.094 -0.148 0.000 1.052 136 V CA -0.590 61.616 62.300 -0.157 0.000 0.885 136 V CB 1.515 33.013 31.823 -0.542 0.000 0.999 136 V HN 0.935 nan 8.190 nan 0.000 0.424 137 I N 4.280 124.796 120.570 -0.090 0.000 2.533 137 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 137 I C -0.310 175.781 176.117 -0.044 0.000 1.056 137 I CA -0.290 60.895 61.300 -0.191 0.000 1.057 137 I CB 1.688 39.583 38.000 -0.176 0.000 1.240 137 I HN 0.633 nan 8.210 nan 0.000 0.423 138 F N 5.178 125.153 119.950 0.042 0.000 2.829 138 F HA -0.296 4.231 4.527 -0.000 0.000 0.237 138 F C 0.924 176.787 175.800 0.104 0.000 1.017 138 F CA 0.700 58.737 58.000 0.063 0.000 0.882 138 F CB -1.289 37.742 39.000 0.053 0.000 0.795 138 F HN 0.681 nan 8.300 nan 0.000 0.848 139 D N -0.981 119.565 120.400 0.243 0.000 3.059 139 D HA -0.234 4.406 4.640 -0.000 0.000 0.220 139 D C 0.109 176.674 176.300 0.443 0.000 1.169 139 D CA 1.301 55.520 54.000 0.365 0.000 0.902 139 D CB -0.114 40.874 40.800 0.314 0.000 1.116 139 D HN 0.344 nan 8.370 nan 0.000 0.417 140 R N -0.042 120.636 120.500 0.296 0.000 2.744 140 R HA 0.488 4.828 4.340 -0.000 0.000 0.279 140 R C -0.242 176.176 176.300 0.197 0.000 0.977 140 R CA -1.052 55.220 56.100 0.286 0.000 0.906 140 R CB 1.062 31.492 30.300 0.216 0.000 1.197 140 R HN 0.199 nan 8.270 nan 0.000 0.463 141 L N 1.989 123.348 121.223 0.227 0.000 2.540 141 L HA -0.054 4.286 4.340 -0.000 0.000 0.276 141 L C 1.249 178.211 176.870 0.154 0.000 1.212 141 L CA 0.756 55.713 54.840 0.194 0.000 0.893 141 L CB 0.471 42.573 42.059 0.073 0.000 1.138 141 L HN 0.752 nan 8.230 nan 0.000 0.491 142 E N 1.890 122.182 120.200 0.153 0.000 2.134 142 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 142 E C -0.403 176.274 176.600 0.129 0.000 0.937 142 E CA 0.249 56.717 56.400 0.113 0.000 0.874 142 E CB 0.641 30.379 29.700 0.064 0.000 0.853 142 E HN 0.703 nan 8.360 nan 0.000 0.471 143 T N 1.441 116.096 114.554 0.168 0.000 2.881 143 T HA 0.329 4.679 4.350 -0.000 0.000 0.291 143 T C -0.997 173.922 174.700 0.364 0.000 0.990 143 T CA -0.587 61.637 62.100 0.207 0.000 0.976 143 T CB 1.639 70.535 68.868 0.047 0.000 0.970 143 T HN 0.076 nan 8.240 nan 0.000 0.438 144 L N 4.395 125.939 121.223 0.534 0.000 2.360 144 L HA 0.386 4.726 4.340 -0.000 0.000 0.276 144 L C 0.523 177.571 176.870 0.296 0.000 1.121 144 L CA 0.168 55.194 54.840 0.310 0.000 0.845 144 L CB 0.122 42.192 42.059 0.019 0.000 1.143 144 L HN 0.610 nan 8.230 nan 0.000 0.452 145 I N 4.738 125.473 120.570 0.275 0.000 2.368 145 I HA 0.188 4.358 4.170 -0.000 0.000 0.238 145 I C 0.016 176.229 176.117 0.160 0.000 1.076 145 I CA 0.806 62.235 61.300 0.214 0.000 1.397 145 I CB -0.053 38.102 38.000 0.257 0.000 1.141 145 I HN 0.575 nan 8.210 nan 0.000 0.430 146 L N -0.764 120.553 121.223 0.157 0.000 2.612 146 L HA 0.538 4.878 4.340 -0.000 0.000 0.256 146 L C -1.816 175.106 176.870 0.087 0.000 0.949 146 L CA -0.413 54.486 54.840 0.097 0.000 0.867 146 L CB 1.809 43.925 42.059 0.095 0.000 1.417 146 L HN -0.027 nan 8.230 nan 0.000 0.414 147 L N 3.772 125.006 121.223 0.019 0.000 2.381 147 L HA 0.739 5.079 4.340 -0.000 0.000 0.274 147 L C -1.114 175.701 176.870 -0.091 0.000 0.988 147 L CA -0.294 54.538 54.840 -0.013 0.000 0.824 147 L CB 1.434 43.451 42.059 -0.071 0.000 1.263 147 L HN 0.714 nan 8.230 nan 0.000 0.410 148 R N 3.406 123.834 120.500 -0.120 0.000 2.807 148 R HA 0.794 5.134 4.340 -0.000 0.000 0.276 148 R C -1.059 174.941 176.300 -0.499 0.000 0.979 148 R CA -0.858 54.986 56.100 -0.427 0.000 0.928 148 R CB 2.120 32.017 30.300 -0.672 0.000 1.191 148 R HN 0.696 nan 8.270 nan 0.000 0.471 149 A N 2.799 125.218 122.820 -0.668 0.000 2.260 149 A HA 0.611 4.931 4.320 -0.000 0.000 0.314 149 A C -1.067 176.115 177.584 -0.670 0.000 1.257 149 A CA -0.320 51.435 52.037 -0.471 0.000 0.871 149 A CB 0.103 18.901 19.000 -0.337 0.000 1.166 149 A HN 0.533 nan 8.150 nan 0.000 0.522 150 F N 1.469 121.322 119.950 -0.161 0.000 2.482 150 F HA 0.462 4.989 4.527 -0.000 0.000 0.331 150 F C 1.322 177.067 175.800 -0.093 0.000 1.115 150 F CA -0.228 57.690 58.000 -0.137 0.000 0.955 150 F CB 2.214 41.148 39.000 -0.110 0.000 1.136 150 F HN 0.697 nan 8.300 nan 0.000 0.452 151 T N -1.626 112.977 114.554 0.081 0.000 2.698 151 T HA 0.129 4.479 4.350 -0.000 0.000 0.295 151 T C 0.975 175.717 174.700 0.070 0.000 1.007 151 T CA -0.398 61.733 62.100 0.053 0.000 0.980 151 T CB 0.682 69.569 68.868 0.031 0.000 1.036 151 T HN 0.739 nan 8.240 nan 0.000 0.526 152 E N 0.027 120.251 120.200 0.039 0.000 2.268 152 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 152 E C 1.659 178.272 176.600 0.021 0.000 0.995 152 E CA 0.822 57.237 56.400 0.025 0.000 0.836 152 E CB 0.002 29.710 29.700 0.015 0.000 0.763 152 E HN 0.677 nan 8.360 nan 0.000 0.491 153 E N -0.852 119.367 120.200 0.032 0.000 2.489 153 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 153 E C 0.966 177.591 176.600 0.042 0.000 1.057 153 E CA 0.542 56.961 56.400 0.030 0.000 0.866 153 E CB 0.576 30.296 29.700 0.033 0.000 0.916 153 E HN 0.309 nan 8.360 nan 0.000 0.500 154 G N -0.070 108.771 108.800 0.068 0.000 2.157 154 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 154 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 154 G C 0.416 175.452 174.900 0.227 0.000 0.979 154 G CA -0.016 45.146 45.100 0.103 0.000 0.650 154 G HN 0.532 nan 8.290 nan 0.000 0.529 155 A N -0.045 122.865 122.820 0.150 0.000 2.388 155 A HA 0.720 5.040 4.320 -0.000 0.000 0.257 155 A C 0.565 178.119 177.584 -0.050 0.000 1.095 155 A CA -0.197 51.892 52.037 0.087 0.000 0.791 155 A CB 0.358 19.391 19.000 0.055 0.000 1.029 155 A HN 0.763 nan 8.150 nan 0.000 0.489 156 I N 2.577 123.004 120.570 -0.238 0.000 2.371 156 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 156 I C 0.963 176.641 176.117 -0.732 0.000 1.028 156 I CA -0.055 60.778 61.300 -0.777 0.000 1.345 156 I CB 1.422 38.774 38.000 -1.080 0.000 1.407 156 I HN 0.559 nan 8.210 nan 0.000 0.501 157 V N 2.008 121.449 119.914 -0.788 0.000 3.398 157 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 157 V C 0.411 176.241 176.094 -0.440 0.000 1.496 157 V CA 0.229 62.272 62.300 -0.428 0.000 1.044 157 V CB 0.148 31.869 31.823 -0.170 0.000 0.880 157 V HN 0.818 nan 8.190 nan 0.000 0.443 158 G N -0.302 108.038 108.800 -0.766 0.000 2.559 158 G HA2 0.653 4.613 3.960 -0.000 0.000 0.291 158 G HA3 0.653 4.613 3.960 -0.000 0.000 0.291 158 G C -1.953 172.681 174.900 -0.445 0.000 1.424 158 G CA -0.147 44.728 45.100 -0.374 0.000 0.786 158 G HN 0.371 nan 8.290 nan 0.000 0.485 159 E N -0.795 119.324 120.200 -0.135 0.000 2.400 159 E HA 0.440 4.790 4.350 -0.000 0.000 0.285 159 E C -1.729 174.848 176.600 -0.039 0.000 1.005 159 E CA -0.692 55.649 56.400 -0.099 0.000 0.816 159 E CB 2.106 31.851 29.700 0.074 0.000 1.220 159 E HN 0.462 nan 8.360 nan 0.000 0.426 160 I N 2.991 123.519 120.570 -0.069 0.000 2.406 160 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 160 I C -0.483 175.607 176.117 -0.046 0.000 0.999 160 I CA -0.563 60.696 61.300 -0.069 0.000 1.124 160 I CB 1.861 39.789 38.000 -0.119 0.000 1.289 160 I HN 0.494 nan 8.210 nan 0.000 0.441 161 S N 6.013 121.695 115.700 -0.030 0.000 2.548 161 S HA 0.698 5.168 4.470 -0.000 0.000 0.286 161 S C -2.982 171.612 174.600 -0.010 0.000 1.098 161 S CA -1.756 56.443 58.200 -0.001 0.000 0.930 161 S CB 2.133 65.354 63.200 0.035 0.000 1.070 161 S HN 0.217 nan 8.310 nan 0.000 0.480 162 P HA 0.278 nan 4.420 nan 0.000 0.271 162 P C -0.820 176.532 177.300 0.087 0.000 1.216 162 P CA -0.392 62.757 63.100 0.082 0.000 0.771 162 P CB 0.319 32.139 31.700 0.200 0.000 0.864 163 L N 6.038 127.317 121.223 0.095 0.000 2.319 163 L HA 0.198 4.538 4.340 -0.000 0.000 0.280 163 L C -0.783 176.218 176.870 0.217 0.000 1.099 163 L CA -1.590 53.343 54.840 0.156 0.000 0.828 163 L CB 0.945 43.125 42.059 0.202 0.000 1.150 163 L HN 0.317 nan 8.230 nan 0.000 0.442 164 P HA -0.110 nan 4.420 nan 0.000 0.226 164 P C 1.090 178.452 177.300 0.105 0.000 1.153 164 P CA 0.735 63.904 63.100 0.115 0.000 0.777 164 P CB 0.211 31.954 31.700 0.072 0.000 0.794 165 S N -1.964 113.810 115.700 0.123 0.000 2.607 165 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 165 S C 0.381 174.884 174.600 -0.161 0.000 0.969 165 S CA -0.234 57.954 58.200 -0.021 0.000 0.927 165 S CB -0.933 62.216 63.200 -0.084 0.000 0.772 165 S HN -0.037 nan 8.310 nan 0.000 0.533 166 F N 2.038 122.003 119.950 0.024 0.000 2.492 166 F HA 0.473 5.000 4.527 0.000 0.000 0.327 166 F C -1.220 174.591 175.800 0.018 0.000 1.079 166 F CA -2.258 55.758 58.000 0.026 0.000 0.967 166 F CB 1.380 40.406 39.000 0.043 0.000 1.169 166 F HN -0.147 nan 8.300 nan 0.000 0.472 167 P HA 0.136 nan 4.420 nan 0.000 0.221 167 P C 0.331 177.669 177.300 0.062 0.000 1.150 167 P CA 1.019 64.168 63.100 0.082 0.000 0.800 167 P CB 0.548 32.281 31.700 0.055 0.000 0.787 168 G N -1.171 107.685 108.800 0.093 0.000 2.336 168 G HA2 0.376 4.336 3.960 -0.000 0.000 0.286 168 G HA3 0.376 4.336 3.960 -0.000 0.000 0.286 168 G C -1.680 173.226 174.900 0.009 0.000 1.269 168 G CA -0.616 44.461 45.100 -0.038 0.000 0.873 168 G HN 0.435 nan 8.290 nan 0.000 0.494 169 H N -1.988 117.104 119.070 0.036 0.000 2.966 169 H HA 0.810 5.366 4.556 0.000 0.000 0.330 169 H C -0.475 174.865 175.328 0.021 0.000 1.292 169 H CA -0.110 55.943 56.048 0.008 0.000 1.127 169 H CB 1.397 31.145 29.762 -0.024 0.000 1.863 169 H HN 0.944 nan 8.280 nan 0.000 0.543 170 T N -2.174 112.510 114.554 0.216 0.000 2.937 170 T HA 0.323 4.673 4.350 -0.000 0.000 0.283 170 T C 1.254 176.064 174.700 0.183 0.000 1.012 170 T CA -0.777 61.416 62.100 0.155 0.000 0.997 170 T CB 1.494 70.418 68.868 0.093 0.000 1.136 170 T HN 0.660 nan 8.240 nan 0.000 0.551 171 I N 0.012 120.661 120.570 0.131 0.000 2.361 171 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 171 I C 2.375 178.539 176.117 0.079 0.000 1.133 171 I CA 1.587 62.949 61.300 0.104 0.000 1.413 171 I CB -0.086 37.973 38.000 0.098 0.000 1.073 171 I HN 0.759 nan 8.210 nan 0.000 0.424 172 E N 1.086 121.330 120.200 0.073 0.000 2.072 172 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 172 E C 1.741 178.368 176.600 0.045 0.000 0.985 172 E CA 1.354 57.790 56.400 0.060 0.000 0.801 172 E CB -0.181 29.548 29.700 0.050 0.000 0.750 172 E HN 0.470 nan 8.360 nan 0.000 0.452 173 D N -0.471 119.949 120.400 0.034 0.000 2.116 173 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 173 D C 1.972 178.237 176.300 -0.058 0.000 0.998 173 D CA 1.341 55.334 54.000 -0.012 0.000 0.836 173 D CB -0.237 40.560 40.800 -0.006 0.000 0.951 173 D HN 0.107 nan 8.370 nan 0.000 0.449 174 V N 0.977 120.851 119.914 -0.067 0.000 2.358 174 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 174 V C 2.322 178.382 176.094 -0.057 0.000 1.047 174 V CA 1.580 63.809 62.300 -0.118 0.000 1.035 174 V CB -0.365 31.387 31.823 -0.119 0.000 0.658 174 V HN 0.152 nan 8.190 nan 0.000 0.452 175 K N 0.170 120.603 120.400 0.056 0.000 2.025 175 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 175 K C 2.124 178.850 176.600 0.209 0.000 1.049 175 K CA 1.493 57.918 56.287 0.230 0.000 0.933 175 K CB -0.313 32.359 32.500 0.286 0.000 0.714 175 K HN 0.386 nan 8.250 nan 0.000 0.438 176 N N 1.222 119.987 118.700 0.107 0.000 2.036 176 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 176 N C 1.776 177.290 175.510 0.008 0.000 1.037 176 N CA 1.686 54.777 53.050 0.069 0.000 0.855 176 N CB -0.577 37.925 38.487 0.025 0.000 1.033 176 N HN 0.209 nan 8.380 nan 0.000 0.423 177 A N 1.160 123.949 122.820 -0.052 0.000 1.908 177 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 177 A C 2.383 179.873 177.584 -0.156 0.000 1.181 177 A CA 1.130 53.105 52.037 -0.104 0.000 0.627 177 A CB -0.776 18.141 19.000 -0.137 0.000 0.818 177 A HN 0.264 nan 8.150 nan 0.000 0.445 178 I N -0.482 119.945 120.570 -0.238 0.000 2.286 178 I HA -0.202 3.968 4.170 -0.000 0.000 0.248 178 I C 2.658 178.498 176.117 -0.463 0.000 1.115 178 I CA 1.098 62.120 61.300 -0.465 0.000 1.392 178 I CB -0.526 36.988 38.000 -0.810 0.000 1.065 178 I HN 0.417 nan 8.210 nan 0.000 0.418 179 G N 0.233 108.887 108.800 -0.243 0.000 2.402 179 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 179 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 179 G C 1.718 176.620 174.900 0.004 0.000 1.162 179 G CA 0.652 45.774 45.100 0.036 0.000 0.777 179 G HN 0.221 nan 8.290 nan 0.000 0.539 180 V N 0.696 120.595 119.914 -0.025 0.000 2.295 180 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 180 V C 2.690 178.756 176.094 -0.047 0.000 1.049 180 V CA 1.759 64.043 62.300 -0.028 0.000 1.024 180 V CB -0.435 31.365 31.823 -0.039 0.000 0.648 180 V HN 0.370 nan 8.190 nan 0.000 0.447 181 L N 0.005 121.175 121.223 -0.089 0.000 1.994 181 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 181 L C 2.183 179.007 176.870 -0.077 0.000 1.071 181 L CA 1.897 56.681 54.840 -0.093 0.000 0.745 181 L CB -0.607 41.367 42.059 -0.142 0.000 0.892 181 L HN 0.234 nan 8.230 nan 0.000 0.431 182 I N -0.228 120.278 120.570 -0.106 0.000 2.151 182 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 182 I C 2.482 178.607 176.117 0.013 0.000 1.080 182 I CA 1.681 62.947 61.300 -0.057 0.000 1.339 182 I CB -1.176 36.791 38.000 -0.055 0.000 1.039 182 I HN 0.457 nan 8.210 nan 0.000 0.409 183 G N 0.073 108.891 108.800 0.031 0.000 2.422 183 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 183 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 183 G C 1.713 176.667 174.900 0.090 0.000 1.146 183 G CA 0.801 45.943 45.100 0.070 0.000 0.769 183 G HN 0.520 nan 8.290 nan 0.000 0.547 184 G N 0.820 109.648 108.800 0.047 0.000 2.402 184 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 184 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 184 G C 1.793 176.761 174.900 0.114 0.000 1.162 184 G CA 0.666 45.800 45.100 0.056 0.000 0.777 184 G HN 0.423 nan 8.290 nan 0.000 0.539 185 L N -0.030 121.234 121.223 0.069 0.000 2.093 185 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 185 L C 2.806 179.731 176.870 0.092 0.000 1.085 185 L CA 0.986 55.866 54.840 0.067 0.000 0.755 185 L CB -0.371 41.695 42.059 0.012 0.000 0.904 185 L HN 0.253 nan 8.230 nan 0.000 0.435 186 E N -0.472 119.786 120.200 0.096 0.000 2.153 186 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 186 E C 1.912 178.585 176.600 0.120 0.000 0.988 186 E CA 1.092 57.546 56.400 0.090 0.000 0.811 186 E CB -0.217 29.534 29.700 0.085 0.000 0.746 186 E HN 0.554 nan 8.360 nan 0.000 0.466 187 W N 1.805 123.107 121.300 0.003 0.000 2.331 187 W HA -0.199 4.461 4.660 0.001 0.000 0.291 187 W C 0.326 176.848 176.519 0.005 0.000 1.214 187 W CA 1.363 58.711 57.345 0.005 0.000 1.228 187 W CB -0.129 29.334 29.460 0.005 0.000 1.135 187 W HN -0.009 nan 8.180 nan 0.000 0.537 188 N N 1.158 119.914 118.700 0.093 0.000 2.451 188 N HA 0.003 4.743 4.740 -0.000 0.000 0.264 188 N C -0.795 174.699 175.510 -0.027 0.000 1.167 188 N CA 0.146 53.197 53.050 0.001 0.000 0.898 188 N CB -0.145 38.410 38.487 0.114 0.000 1.176 188 N HN -0.099 nan 8.380 nan 0.000 0.507 189 D N -0.269 120.097 120.400 -0.055 0.000 2.945 189 D HA -0.177 4.463 4.640 -0.000 0.000 0.225 189 D C -0.812 175.480 176.300 -0.014 0.000 1.158 189 D CA 0.845 54.817 54.000 -0.047 0.000 0.805 189 D CB -1.290 39.473 40.800 -0.063 0.000 1.098 189 D HN 0.437 nan 8.370 nan 0.000 0.426 190 N N 0.188 118.890 118.700 0.005 0.000 2.498 190 N HA 0.273 5.013 4.740 -0.000 0.000 0.287 190 N C -0.053 175.462 175.510 0.009 0.000 1.097 190 N CA 0.105 53.160 53.050 0.008 0.000 0.973 190 N CB 1.076 39.571 38.487 0.013 0.000 1.153 190 N HN -0.118 nan 8.380 nan 0.000 0.472 191 T N 1.113 115.672 114.554 0.007 0.000 2.743 191 T HA 0.318 4.668 4.350 -0.000 0.000 0.292 191 T C 0.169 174.875 174.700 0.009 0.000 0.972 191 T CA -0.528 61.579 62.100 0.011 0.000 0.967 191 T CB 0.579 69.453 68.868 0.010 0.000 0.926 191 T HN 0.090 nan 8.240 nan 0.000 0.459 192 V N 5.308 125.229 119.914 0.012 0.000 2.370 192 V HA 0.509 4.629 4.120 -0.000 0.000 0.283 192 V C 0.327 176.426 176.094 0.009 0.000 1.023 192 V CA -0.963 61.336 62.300 -0.002 0.000 0.857 192 V CB 1.231 33.042 31.823 -0.019 0.000 0.985 192 V HN 0.722 nan 8.190 nan 0.000 0.443 193 R N 2.495 122.998 120.500 0.005 0.000 2.732 193 R HA 0.827 5.167 4.340 -0.000 0.000 0.278 193 R C -0.763 175.533 176.300 -0.006 0.000 0.976 193 R CA -0.734 55.377 56.100 0.018 0.000 0.963 193 R CB 2.385 32.699 30.300 0.023 0.000 1.150 193 R HN 0.662 nan 8.270 nan 0.000 0.478 194 V N -0.504 119.414 119.914 0.008 0.000 2.715 194 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 194 V C 0.153 176.265 176.094 0.029 0.000 1.054 194 V CA -0.755 61.529 62.300 -0.026 0.000 0.928 194 V CB 1.953 33.697 31.823 -0.131 0.000 1.007 194 V HN 0.952 nan 8.190 nan 0.000 0.437 195 S N 4.183 119.902 115.700 0.032 0.000 2.573 195 S HA 0.224 4.694 4.470 -0.000 0.000 0.277 195 S C 0.939 175.584 174.600 0.075 0.000 1.346 195 S CA -0.149 58.086 58.200 0.059 0.000 1.034 195 S CB 0.670 63.922 63.200 0.087 0.000 0.879 195 S HN 0.879 nan 8.310 nan 0.000 0.528 196 K N 1.294 121.730 120.400 0.061 0.000 2.063 196 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 196 K C 2.513 179.143 176.600 0.051 0.000 1.048 196 K CA 1.934 58.246 56.287 0.042 0.000 0.928 196 K CB -1.431 31.080 32.500 0.019 0.000 0.713 196 K HN 0.970 nan 8.250 nan 0.000 0.442 197 T N 0.566 115.199 114.554 0.131 0.000 2.708 197 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 197 T C 2.235 177.157 174.700 0.370 0.000 1.037 197 T CA 0.930 63.203 62.100 0.289 0.000 1.146 197 T CB -0.571 68.577 68.868 0.467 0.000 0.865 197 T HN 0.066 nan 8.240 nan 0.000 0.435 198 L N 0.779 122.159 121.223 0.261 0.000 2.083 198 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 198 L C 3.270 180.215 176.870 0.124 0.000 1.083 198 L CA 1.568 56.461 54.840 0.087 0.000 0.752 198 L CB -0.602 41.449 42.059 -0.014 0.000 0.899 198 L HN 0.387 nan 8.230 nan 0.000 0.433 199 Q N -0.518 119.359 119.800 0.128 0.000 2.020 199 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 199 Q C 2.295 178.307 176.000 0.020 0.000 0.982 199 Q CA 1.810 57.686 55.803 0.121 0.000 0.838 199 Q CB -0.220 28.569 28.738 0.085 0.000 0.899 199 Q HN 0.379 nan 8.270 nan 0.000 0.423 200 R N -0.062 120.382 120.500 -0.092 0.000 2.073 200 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 200 R C 1.518 177.651 176.300 -0.279 0.000 1.134 200 R CA 1.608 57.529 56.100 -0.299 0.000 0.952 200 R CB -0.048 29.892 30.300 -0.601 0.000 0.850 200 R HN 0.164 nan 8.270 nan 0.000 0.433 201 F N -1.339 118.686 119.950 0.126 0.000 2.746 201 F HA 0.381 4.908 4.527 0.000 0.000 0.297 201 F C 1.413 177.254 175.800 0.067 0.000 1.113 201 F CA 0.362 58.442 58.000 0.133 0.000 1.367 201 F CB 0.711 39.876 39.000 0.275 0.000 1.111 201 F HN 0.207 nan 8.300 nan 0.000 0.590 202 A N -1.869 121.060 122.820 0.181 0.000 1.748 202 A HA 0.058 4.378 4.320 -0.000 0.000 0.171 202 A C 0.001 177.690 177.584 0.175 0.000 1.736 202 A CA -0.453 51.664 52.037 0.133 0.000 1.179 202 A CB -0.788 18.229 19.000 0.030 0.000 0.961 202 A HN 0.275 nan 8.150 nan 0.000 0.653 203 W N 2.908 124.182 121.300 -0.043 0.000 2.229 203 W HA 0.396 5.055 4.660 -0.001 0.000 0.475 203 W C 0.524 177.027 176.519 -0.026 0.000 0.936 203 W CA 1.379 58.700 57.345 -0.039 0.000 1.783 203 W CB -0.860 28.572 29.460 -0.046 0.000 1.760 203 W HN 0.997 nan 8.180 nan 0.000 0.318 204 G N 0.000 108.685 108.800 -0.192 0.000 5.446 204 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 204 G CA 0.000 44.989 45.100 -0.185 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925