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 3h3i_1_B DATA FIRST_RESID 29 DATA SEQUENCE AVEKXAGDWW VTVNAFIDGK EVEDPFGAGH LQXSTYNTAS NSETEXWLDD DATA SEQUENCE LGNFWEYKLK VNVNYAARTF STTGFVDNVT YESKVKITDG KVLEKAATTP DATA SEQUENCE SGXPADSIVY XVQFDDDEDG LTYKVSGFRR TGFPADDF 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.362 177.584 -0.371 0.000 1.274 29 A CA 0.000 51.927 52.037 -0.184 0.000 0.836 29 A CB 0.000 18.931 19.000 -0.114 0.000 0.831 30 V N -0.923 118.832 119.914 -0.265 0.000 3.252 30 V HA 0.597 4.717 4.120 -0.000 0.000 0.350 30 V C 1.327 177.391 176.094 -0.050 0.000 1.329 30 V CA 1.627 63.754 62.300 -0.288 0.000 1.258 30 V CB -1.359 30.457 31.823 -0.013 0.000 1.208 30 V HN 1.158 nan 8.190 nan 0.000 0.462 31 E N 1.987 122.115 120.200 -0.120 0.000 2.517 31 E HA -0.336 4.013 4.350 -0.000 0.000 0.251 31 E C 1.503 178.222 176.600 0.198 0.000 0.990 31 E CA 3.427 59.861 56.400 0.057 0.000 1.133 31 E CB -1.471 28.260 29.700 0.051 0.000 1.088 31 E HN 1.396 nan 8.360 nan 0.000 0.516 35 G N 0.244 109.100 108.800 0.094 0.000 2.316 35 G HA2 0.523 4.483 3.960 -0.000 0.000 0.296 35 G HA3 0.523 4.483 3.960 -0.000 0.000 0.296 35 G C -2.462 172.103 174.900 -0.558 0.000 1.399 35 G CA -0.637 44.229 45.100 -0.390 0.000 0.833 35 G HN 0.675 nan 8.290 nan 0.000 0.565 36 D N 0.066 120.012 120.400 -0.757 0.000 2.256 36 D HA 0.609 5.248 4.640 -0.000 0.000 0.240 36 D C -0.871 174.965 176.300 -0.773 0.000 1.062 36 D CA 0.302 53.972 54.000 -0.550 0.000 0.832 36 D CB 1.181 41.764 40.800 -0.362 0.000 1.135 36 D HN 0.362 nan 8.370 nan 0.000 0.484 37 W N 1.364 122.542 121.300 -0.205 0.000 2.864 37 W HA 0.512 5.172 4.660 -0.000 0.000 0.343 37 W C -0.751 175.562 176.519 -0.344 0.000 1.109 37 W CA -0.998 56.213 57.345 -0.223 0.000 1.192 37 W CB 1.039 30.449 29.460 -0.084 0.000 1.426 37 W HN 0.245 nan 8.180 nan 0.000 0.529 38 W N 2.954 124.157 121.300 -0.160 0.000 2.361 38 W HA 0.555 5.215 4.660 -0.000 0.000 0.314 38 W C -0.291 176.170 176.519 -0.096 0.000 1.041 38 W CA -0.829 56.416 57.345 -0.167 0.000 1.241 38 W CB 1.300 30.581 29.460 -0.299 0.000 1.279 38 W HN 0.202 nan 8.180 nan 0.000 0.436 39 V N 0.795 120.846 119.914 0.228 0.000 3.126 39 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 39 V C -0.239 175.828 176.094 -0.044 0.000 1.138 39 V CA -0.931 61.419 62.300 0.083 0.000 1.034 39 V CB 1.570 33.400 31.823 0.012 0.000 1.075 39 V HN 0.420 nan 8.190 nan 0.000 0.442 40 T N -0.736 113.721 114.554 -0.161 0.000 2.908 40 T HA 0.798 5.147 4.350 -0.000 0.000 0.290 40 T C -0.793 173.751 174.700 -0.259 0.000 1.034 40 T CA -0.740 61.197 62.100 -0.271 0.000 1.010 40 T CB 1.641 70.285 68.868 -0.374 0.000 1.068 40 T HN 1.002 nan 8.240 nan 0.000 0.481 41 V N 3.117 122.855 119.914 -0.294 0.000 2.350 41 V HA 0.473 4.593 4.120 -0.000 0.000 0.285 41 V C -0.474 175.458 176.094 -0.270 0.000 1.014 41 V CA -0.910 61.169 62.300 -0.367 0.000 0.831 41 V CB 0.846 32.227 31.823 -0.735 0.000 1.000 41 V HN 0.843 nan 8.190 nan 0.000 0.433 42 N N 2.516 121.068 118.700 -0.247 0.000 2.502 42 N HA 0.895 5.635 4.740 -0.000 0.000 0.280 42 N C -0.308 175.053 175.510 -0.249 0.000 1.223 42 N CA -0.383 52.509 53.050 -0.264 0.000 0.966 42 N CB 1.920 40.216 38.487 -0.318 0.000 1.203 42 N HN 0.842 nan 8.380 nan 0.000 0.565 43 A N -0.052 122.560 122.820 -0.346 0.000 2.549 43 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 43 A C -1.628 175.692 177.584 -0.441 0.000 1.061 43 A CA -0.628 51.178 52.037 -0.385 0.000 0.690 43 A CB 0.509 19.297 19.000 -0.353 0.000 1.287 43 A HN 0.450 nan 8.150 nan 0.000 0.402 44 F N 1.538 121.360 119.950 -0.214 0.000 2.413 44 F HA 0.509 5.036 4.527 -0.000 0.000 0.359 44 F C 0.201 175.923 175.800 -0.130 0.000 1.122 44 F CA 0.164 58.077 58.000 -0.145 0.000 1.160 44 F CB 0.811 39.731 39.000 -0.132 0.000 1.146 44 F HN 0.274 nan 8.300 nan 0.000 0.514 45 I N 3.980 124.575 120.570 0.042 0.000 2.418 45 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 45 I C -0.666 175.478 176.117 0.045 0.000 1.008 45 I CA -0.745 60.572 61.300 0.029 0.000 1.104 45 I CB 1.546 39.551 38.000 0.009 0.000 1.264 45 I HN 0.511 nan 8.210 nan 0.000 0.438 46 D N 5.209 125.634 120.400 0.043 0.000 2.723 46 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 46 D C 1.102 177.427 176.300 0.040 0.000 1.138 46 D CA 1.594 55.615 54.000 0.035 0.000 0.676 46 D CB -1.105 39.713 40.800 0.029 0.000 1.069 46 D HN 1.149 nan 8.370 nan 0.000 0.430 47 G N -1.824 107.009 108.800 0.055 0.000 2.168 47 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.263 47 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.263 47 G C 0.376 175.351 174.900 0.125 0.000 0.977 47 G CA 1.381 46.516 45.100 0.058 0.000 0.659 47 G HN 1.118 nan 8.290 nan 0.000 0.533 48 K N 0.311 120.796 120.400 0.143 0.000 2.345 48 K HA 0.816 5.136 4.320 -0.000 0.000 0.255 48 K C -0.078 176.558 176.600 0.060 0.000 0.934 48 K CA 0.069 56.428 56.287 0.119 0.000 0.801 48 K CB 1.327 33.852 32.500 0.042 0.000 1.137 48 K HN 0.651 nan 8.250 nan 0.000 0.424 49 E N 1.896 122.067 120.200 -0.047 0.000 2.220 49 E HA 0.281 4.631 4.350 -0.000 0.000 0.272 49 E C -0.819 175.616 176.600 -0.274 0.000 1.099 49 E CA -0.256 55.862 56.400 -0.470 0.000 0.907 49 E CB 0.530 29.890 29.700 -0.566 0.000 1.022 49 E HN 0.365 nan 8.360 nan 0.000 0.428 50 V N 5.008 124.759 119.914 -0.272 0.000 2.439 50 V HA 0.126 4.246 4.120 -0.000 0.000 0.282 50 V C 0.273 176.251 176.094 -0.193 0.000 1.039 50 V CA -0.568 61.630 62.300 -0.171 0.000 0.913 50 V CB 1.446 33.198 31.823 -0.119 0.000 0.983 50 V HN 0.742 nan 8.190 nan 0.000 0.460 51 E N 3.483 123.600 120.200 -0.139 0.000 2.316 51 E HA 0.047 4.397 4.350 -0.000 0.000 0.275 51 E C 0.108 176.637 176.600 -0.118 0.000 1.029 51 E CA -0.364 55.956 56.400 -0.132 0.000 0.871 51 E CB 0.369 30.014 29.700 -0.090 0.000 1.022 51 E HN 0.745 nan 8.360 nan 0.000 0.418 52 D N 5.236 125.549 120.400 -0.144 0.000 2.903 52 D HA -0.160 4.479 4.640 -0.000 0.000 0.210 52 D C -1.515 174.740 176.300 -0.075 0.000 1.263 52 D CA 0.293 54.221 54.000 -0.120 0.000 0.661 52 D CB 0.190 40.935 40.800 -0.092 0.000 0.936 52 D HN 0.399 nan 8.370 nan 0.000 0.392 53 P HA -0.141 nan 4.420 nan 0.000 0.222 53 P C 1.220 178.627 177.300 0.178 0.000 1.147 53 P CA 0.707 63.776 63.100 -0.051 0.000 0.790 53 P CB -0.081 31.532 31.700 -0.146 0.000 0.780 54 F N -0.323 119.716 119.950 0.149 0.000 2.776 54 F HA 0.375 4.902 4.527 -0.000 0.000 0.300 54 F C 1.935 177.793 175.800 0.097 0.000 1.116 54 F CA -0.049 58.034 58.000 0.139 0.000 1.375 54 F CB -1.316 37.808 39.000 0.207 0.000 1.109 54 F HN 0.055 nan 8.300 nan 0.000 0.585 55 G N 0.392 109.330 108.800 0.230 0.000 2.160 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.251 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.251 55 G C 1.396 176.386 174.900 0.150 0.000 1.008 55 G CA 0.474 45.661 45.100 0.144 0.000 0.724 55 G HN 0.585 nan 8.290 nan 0.000 0.514 56 A N -0.591 122.348 122.820 0.198 0.000 2.067 56 A HA 0.488 4.808 4.320 -0.000 0.000 0.219 56 A C 2.726 180.385 177.584 0.124 0.000 1.158 56 A CA 2.075 54.234 52.037 0.203 0.000 0.661 56 A CB -0.518 18.674 19.000 0.319 0.000 0.801 56 A HN 2.719 nan 8.150 nan 0.000 0.452 57 G N -1.409 107.415 108.800 0.041 0.000 2.598 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 57 G C -0.390 174.423 174.900 -0.145 0.000 1.302 57 G CA 0.153 45.238 45.100 -0.026 0.000 0.903 57 G HN 0.828 nan 8.290 nan 0.000 0.575 58 H N -0.357 118.634 119.070 -0.132 0.000 2.722 58 H HA 0.628 5.184 4.556 -0.000 0.000 0.328 58 H C 0.680 176.147 175.328 0.232 0.000 1.067 58 H CA 0.171 56.121 56.048 -0.163 0.000 1.447 58 H CB 0.704 29.900 29.762 -0.943 0.000 1.469 58 H HN 0.535 nan 8.280 nan 0.000 0.544 59 L N 2.759 124.200 121.223 0.364 0.000 2.362 59 L HA 0.359 4.699 4.340 -0.000 0.000 0.271 59 L C 0.110 177.082 176.870 0.170 0.000 1.002 59 L CA -0.935 54.091 54.840 0.310 0.000 0.818 59 L CB 1.998 44.165 42.059 0.181 0.000 1.298 59 L HN 0.556 nan 8.230 nan 0.000 0.420 63 T N 0.256 114.996 114.554 0.311 0.000 2.876 63 T HA 0.907 5.257 4.350 -0.000 0.000 0.289 63 T C -1.184 173.610 174.700 0.157 0.000 1.014 63 T CA -0.768 61.365 62.100 0.055 0.000 0.986 63 T CB 1.253 70.147 68.868 0.044 0.000 1.021 63 T HN 0.888 nan 8.240 nan 0.000 0.458 64 Y N -0.923 119.447 120.300 0.118 0.000 2.624 64 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 64 Y C -0.696 175.298 175.900 0.155 0.000 1.155 64 Y CA -1.677 56.488 58.100 0.108 0.000 1.046 64 Y CB 0.142 38.643 38.460 0.069 0.000 1.316 64 Y HN 0.495 nan 8.280 nan 0.000 0.457 65 N N 1.078 119.953 118.700 0.291 0.000 2.344 65 N HA 0.190 4.930 4.740 -0.000 0.000 0.236 65 N C 0.049 175.756 175.510 0.329 0.000 1.279 65 N CA 0.480 53.649 53.050 0.198 0.000 0.882 65 N CB 0.533 39.096 38.487 0.125 0.000 1.110 65 N HN 0.853 nan 8.380 nan 0.000 0.436 66 T N -2.901 111.778 114.554 0.208 0.000 2.828 66 T HA 0.410 4.760 4.350 -0.000 0.000 0.290 66 T C 1.282 176.119 174.700 0.228 0.000 1.019 66 T CA -0.385 61.890 62.100 0.292 0.000 1.031 66 T CB 0.833 69.754 68.868 0.089 0.000 1.001 66 T HN 0.442 nan 8.240 nan 0.000 0.531 67 A N 1.241 124.204 122.820 0.238 0.000 2.076 67 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 67 A C 2.364 179.999 177.584 0.086 0.000 1.160 67 A CA 1.436 53.554 52.037 0.135 0.000 0.653 67 A CB -1.050 18.019 19.000 0.115 0.000 0.801 67 A HN 0.797 nan 8.150 nan 0.000 0.455 68 S N -0.554 115.195 115.700 0.081 0.000 2.593 68 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 68 S C 0.688 175.304 174.600 0.026 0.000 0.966 68 S CA 0.361 58.587 58.200 0.043 0.000 0.914 68 S CB -0.220 62.999 63.200 0.032 0.000 0.776 68 S HN 0.724 nan 8.310 nan 0.000 0.523 69 N N 1.946 120.668 118.700 0.036 0.000 2.756 69 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 69 N C -0.206 175.295 175.510 -0.015 0.000 1.062 69 N CA 0.639 53.696 53.050 0.013 0.000 0.696 69 N CB -1.714 36.775 38.487 0.002 0.000 0.946 69 N HN 0.356 nan 8.380 nan 0.000 0.548 70 S N -0.485 115.205 115.700 -0.018 0.000 2.563 70 S HA 0.068 4.538 4.470 -0.000 0.000 0.284 70 S C 1.243 175.809 174.600 -0.056 0.000 1.331 70 S CA 0.427 58.603 58.200 -0.040 0.000 1.047 70 S CB 0.589 63.755 63.200 -0.057 0.000 0.859 70 S HN 0.364 nan 8.310 nan 0.000 0.514 71 E N 1.158 121.325 120.200 -0.056 0.000 2.364 71 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 71 E C 1.571 178.153 176.600 -0.031 0.000 0.990 71 E CA 0.855 57.216 56.400 -0.066 0.000 0.886 71 E CB 0.132 29.797 29.700 -0.059 0.000 0.866 71 E HN 0.885 nan 8.360 nan 0.000 0.493 72 T N -1.403 113.131 114.554 -0.033 0.000 3.040 72 T HA 0.066 4.416 4.350 -0.000 0.000 0.250 72 T C 0.424 175.095 174.700 -0.048 0.000 1.058 72 T CA -0.201 61.885 62.100 -0.024 0.000 0.988 72 T CB 0.040 68.891 68.868 -0.027 0.000 0.993 72 T HN 0.228 nan 8.240 nan 0.000 0.519 76 L N 3.612 124.747 121.223 -0.147 0.000 2.356 76 L HA 0.687 5.027 4.340 -0.000 0.000 0.277 76 L C -1.292 175.507 176.870 -0.118 0.000 0.996 76 L CA -0.272 54.437 54.840 -0.218 0.000 0.822 76 L CB 1.207 43.090 42.059 -0.292 0.000 1.256 76 L HN 0.322 nan 8.230 nan 0.000 0.413 77 D N 3.175 123.493 120.400 -0.137 0.000 2.736 77 D HA 0.145 4.785 4.640 -0.000 0.000 0.243 77 D C -0.167 176.053 176.300 -0.134 0.000 1.304 77 D CA -0.294 53.649 54.000 -0.095 0.000 0.934 77 D CB 1.780 42.611 40.800 0.053 0.000 1.382 77 D HN 0.696 nan 8.370 nan 0.000 0.571 78 D N 4.257 124.476 120.400 -0.301 0.000 2.340 78 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 78 D C 1.167 177.455 176.300 -0.020 0.000 1.039 78 D CA -0.069 53.817 54.000 -0.189 0.000 0.866 78 D CB -0.195 40.410 40.800 -0.325 0.000 0.913 78 D HN 0.595 nan 8.370 nan 0.000 0.523 79 L N -0.861 120.355 121.223 -0.012 0.000 4.179 79 L HA -0.266 4.074 4.340 -0.000 0.000 0.418 79 L C 1.332 178.222 176.870 0.033 0.000 1.168 79 L CA 0.275 55.122 54.840 0.012 0.000 0.972 79 L CB -2.092 39.965 42.059 -0.004 0.000 2.005 79 L HN 0.397 nan 8.230 nan 0.000 0.935 80 G N -1.250 107.586 108.800 0.061 0.000 2.162 80 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 80 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 80 G C 0.617 175.572 174.900 0.092 0.000 0.976 80 G CA 0.591 45.738 45.100 0.078 0.000 0.655 80 G HN 0.476 nan 8.290 nan 0.000 0.533 81 N N -1.115 117.662 118.700 0.128 0.000 2.424 81 N HA 0.214 4.954 4.740 -0.000 0.000 0.178 81 N C 1.252 176.930 175.510 0.279 0.000 1.060 81 N CA 1.145 54.293 53.050 0.164 0.000 0.901 81 N CB -0.025 38.548 38.487 0.144 0.000 0.979 81 N HN 0.552 nan 8.380 nan 0.000 0.451 82 F N -1.425 118.625 119.950 0.167 0.000 2.129 82 F HA 0.256 4.783 4.527 -0.000 0.000 0.234 82 F C 1.264 177.192 175.800 0.214 0.000 1.092 82 F CA -0.111 58.024 58.000 0.226 0.000 1.242 82 F CB -0.201 39.001 39.000 0.337 0.000 1.604 82 F HN -0.081 nan 8.300 nan 0.000 0.527 83 W N 1.912 123.247 121.300 0.059 0.000 3.114 83 W HA 0.250 4.910 4.660 -0.000 0.000 0.279 83 W C -0.523 176.055 176.519 0.098 0.000 1.277 83 W CA 1.110 58.298 57.345 -0.261 0.000 1.630 83 W CB 0.159 29.165 29.460 -0.756 0.000 1.087 83 W HN 0.317 nan 8.180 nan 0.000 0.637 84 E N 0.363 120.856 120.200 0.488 0.000 2.663 84 E HA -0.254 4.096 4.350 -0.000 0.000 0.190 84 E C -1.297 175.675 176.600 0.620 0.000 1.367 84 E CA 0.564 57.204 56.400 0.401 0.000 0.699 84 E CB -2.407 27.425 29.700 0.220 0.000 1.132 84 E HN 0.336 nan 8.360 nan 0.000 0.402 85 Y N -0.698 119.811 120.300 0.348 0.000 2.534 85 Y HA 0.787 5.336 4.550 -0.000 0.000 0.345 85 Y C -0.728 175.315 175.900 0.239 0.000 1.031 85 Y CA -1.530 56.755 58.100 0.308 0.000 1.022 85 Y CB 1.796 40.492 38.460 0.394 0.000 1.292 85 Y HN 0.114 nan 8.280 nan 0.000 0.459 86 K N 4.635 125.196 120.400 0.267 0.000 2.550 86 K HA 0.771 5.091 4.320 -0.000 0.000 0.252 86 K C -2.161 174.636 176.600 0.328 0.000 0.943 86 K CA -0.695 55.706 56.287 0.190 0.000 0.806 86 K CB 2.081 34.647 32.500 0.109 0.000 1.289 86 K HN 1.057 nan 8.250 nan 0.000 0.435 87 L N -0.638 120.806 121.223 0.368 0.000 2.838 87 L HA 0.587 4.927 4.340 -0.000 0.000 0.266 87 L C -1.623 175.247 176.870 0.001 0.000 1.040 87 L CA -1.340 53.671 54.840 0.285 0.000 0.906 87 L CB 1.625 43.770 42.059 0.144 0.000 1.501 87 L HN 0.402 nan 8.230 nan 0.000 0.407 88 K N 1.177 121.334 120.400 -0.405 0.000 2.174 88 K HA 0.669 4.989 4.320 -0.000 0.000 0.275 88 K C -0.673 175.736 176.600 -0.318 0.000 1.015 88 K CA -0.685 55.222 56.287 -0.633 0.000 0.933 88 K CB 2.048 34.060 32.500 -0.812 0.000 1.025 88 K HN 0.560 nan 8.250 nan 0.000 0.463 89 V N -0.462 119.281 119.914 -0.284 0.000 2.769 89 V HA 0.429 4.549 4.120 -0.000 0.000 0.312 89 V C -0.438 175.579 176.094 -0.129 0.000 1.061 89 V CA -1.280 60.927 62.300 -0.155 0.000 0.931 89 V CB 1.728 33.501 31.823 -0.084 0.000 1.010 89 V HN 0.596 nan 8.190 nan 0.000 0.433 90 N N 1.631 120.290 118.700 -0.068 0.000 2.530 90 N HA 0.559 5.299 4.740 -0.000 0.000 0.273 90 N C -0.629 174.889 175.510 0.013 0.000 1.173 90 N CA -0.070 52.951 53.050 -0.048 0.000 0.967 90 N CB 1.816 40.278 38.487 -0.042 0.000 1.109 90 N HN 0.668 nan 8.380 nan 0.000 0.453 91 V N 1.845 121.768 119.914 0.015 0.000 2.823 91 V HA 0.347 4.467 4.120 -0.000 0.000 0.312 91 V C -0.253 175.886 176.094 0.074 0.000 1.072 91 V CA -0.903 61.441 62.300 0.073 0.000 0.937 91 V CB 2.235 34.096 31.823 0.062 0.000 1.013 91 V HN 0.640 nan 8.190 nan 0.000 0.430 92 N N 1.939 120.698 118.700 0.098 0.000 2.623 92 N HA 0.198 4.938 4.740 -0.000 0.000 0.256 92 N C 0.058 175.641 175.510 0.122 0.000 1.045 92 N CA -0.392 52.710 53.050 0.086 0.000 0.863 92 N CB 0.987 39.498 38.487 0.041 0.000 1.182 92 N HN 0.702 nan 8.380 nan 0.000 0.523 93 Y N 3.578 123.893 120.300 0.025 0.000 2.274 93 Y HA -0.049 4.501 4.550 0.000 0.000 0.290 93 Y C 1.999 177.920 175.900 0.034 0.000 1.145 93 Y CA 2.087 60.207 58.100 0.034 0.000 1.203 93 Y CB 0.110 38.586 38.460 0.026 0.000 0.984 93 Y HN 0.667 nan 8.280 nan 0.000 0.533 94 A N -0.055 122.799 122.820 0.055 0.000 1.873 94 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 94 A C 2.359 179.905 177.584 -0.063 0.000 1.186 94 A CA 1.755 53.783 52.037 -0.015 0.000 0.616 94 A CB -1.321 17.698 19.000 0.031 0.000 0.823 94 A HN 0.487 nan 8.150 nan 0.000 0.442 95 A N -1.855 120.945 122.820 -0.033 0.000 2.067 95 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 95 A C 1.290 178.844 177.584 -0.050 0.000 1.156 95 A CA 0.855 52.871 52.037 -0.036 0.000 0.683 95 A CB -0.270 18.718 19.000 -0.020 0.000 0.808 95 A HN 0.506 nan 8.150 nan 0.000 0.455 96 R N -0.431 120.029 120.500 -0.067 0.000 3.531 96 R HA -0.129 4.211 4.340 -0.000 0.000 0.280 96 R C -0.295 176.036 176.300 0.050 0.000 1.130 96 R CA 0.839 56.910 56.100 -0.047 0.000 0.757 96 R CB -2.748 27.497 30.300 -0.092 0.000 1.218 96 R HN 0.734 nan 8.270 nan 0.000 0.454 97 T N -1.812 112.776 114.554 0.057 0.000 2.940 97 T HA 0.818 5.168 4.350 -0.000 0.000 0.288 97 T C -0.167 174.625 174.700 0.154 0.000 1.033 97 T CA -0.813 61.303 62.100 0.026 0.000 1.033 97 T CB 1.995 70.830 68.868 -0.056 0.000 1.079 97 T HN 0.304 nan 8.240 nan 0.000 0.496 98 F N -1.167 118.744 119.950 -0.064 0.000 2.654 98 F HA 0.855 5.382 4.527 -0.000 0.000 0.308 98 F C -0.726 175.009 175.800 -0.108 0.000 1.108 98 F CA -0.906 57.041 58.000 -0.089 0.000 0.957 98 F CB 1.457 40.389 39.000 -0.112 0.000 1.309 98 F HN 1.048 nan 8.300 nan 0.000 0.446 99 S N -0.359 115.366 115.700 0.043 0.000 2.627 99 S HA 0.714 5.184 4.470 -0.000 0.000 0.268 99 S C -1.035 173.535 174.600 -0.049 0.000 1.130 99 S CA -0.431 57.730 58.200 -0.064 0.000 0.819 99 S CB 1.116 64.242 63.200 -0.124 0.000 1.100 99 S HN 1.308 nan 8.310 nan 0.000 0.465 100 T N -0.942 113.553 114.554 -0.098 0.000 2.936 100 T HA 0.681 5.031 4.350 -0.000 0.000 0.282 100 T C -0.215 174.421 174.700 -0.108 0.000 1.003 100 T CA -0.680 61.356 62.100 -0.107 0.000 1.005 100 T CB 1.143 69.928 68.868 -0.138 0.000 1.097 100 T HN 0.662 nan 8.240 nan 0.000 0.532 101 T N 2.155 116.657 114.554 -0.087 0.000 3.151 101 T HA 0.582 4.932 4.350 -0.000 0.000 0.332 101 T C 0.992 175.654 174.700 -0.062 0.000 1.245 101 T CA 0.297 62.356 62.100 -0.068 0.000 1.019 101 T CB -0.509 68.330 68.868 -0.048 0.000 1.109 101 T HN 1.271 nan 8.240 nan 0.000 0.621 102 G N 3.076 111.819 108.800 -0.094 0.000 2.601 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 102 G C -0.500 174.303 174.900 -0.161 0.000 1.294 102 G CA -0.804 44.247 45.100 -0.082 0.000 0.912 102 G HN 0.564 nan 8.290 nan 0.000 0.574 103 F N 1.040 120.960 119.950 -0.050 0.000 2.472 103 F HA 0.473 5.000 4.527 -0.000 0.000 0.364 103 F C 1.245 177.024 175.800 -0.035 0.000 1.090 103 F CA 0.488 58.458 58.000 -0.049 0.000 1.188 103 F CB 1.195 40.172 39.000 -0.039 0.000 1.105 103 F HN 0.594 nan 8.300 nan 0.000 0.536 104 V N -0.066 119.897 119.914 0.082 0.000 2.864 104 V HA 0.529 4.649 4.120 -0.000 0.000 0.314 104 V C -0.398 175.740 176.094 0.074 0.000 1.073 104 V CA -1.269 61.062 62.300 0.052 0.000 0.956 104 V CB 1.718 33.536 31.823 -0.009 0.000 1.023 104 V HN 0.430 nan 8.190 nan 0.000 0.435 105 D N 3.034 123.471 120.400 0.062 0.000 2.493 105 D HA 0.089 4.729 4.640 -0.000 0.000 0.240 105 D C 0.014 176.364 176.300 0.082 0.000 1.142 105 D CA 0.782 54.821 54.000 0.065 0.000 0.872 105 D CB 0.376 41.212 40.800 0.060 0.000 1.173 105 D HN 0.770 nan 8.370 nan 0.000 0.467 106 N N 1.524 120.260 118.700 0.061 0.000 2.529 106 N HA 0.038 4.778 4.740 -0.000 0.000 0.278 106 N C 0.391 175.953 175.510 0.085 0.000 1.146 106 N CA -0.382 52.717 53.050 0.082 0.000 0.980 106 N CB 1.281 39.743 38.487 -0.042 0.000 1.124 106 N HN 0.031 nan 8.380 nan 0.000 0.458 107 V N 2.002 122.008 119.914 0.154 0.000 3.590 107 V HA -0.007 4.113 4.120 -0.000 0.000 0.265 107 V C 1.715 177.880 176.094 0.118 0.000 1.239 107 V CA 0.904 63.291 62.300 0.145 0.000 1.117 107 V CB -0.382 31.563 31.823 0.203 0.000 0.818 107 V HN 0.709 nan 8.190 nan 0.000 0.451 108 T N 0.424 115.066 114.554 0.146 0.000 2.851 108 T HA 0.041 4.391 4.350 -0.000 0.000 0.262 108 T C 0.401 175.261 174.700 0.267 0.000 1.043 108 T CA 1.588 63.805 62.100 0.195 0.000 1.140 108 T CB -0.121 68.911 68.868 0.274 0.000 0.872 108 T HN 0.679 nan 8.240 nan 0.000 0.446 109 Y N -1.194 119.179 120.300 0.122 0.000 2.670 109 Y HA 0.679 5.229 4.550 -0.000 0.000 0.334 109 Y C -0.663 175.309 175.900 0.119 0.000 1.185 109 Y CA -1.688 56.471 58.100 0.098 0.000 1.053 109 Y CB 0.439 38.945 38.460 0.076 0.000 1.298 109 Y HN -0.111 nan 8.280 nan 0.000 0.459 110 E N 1.053 121.317 120.200 0.106 0.000 2.159 110 E HA 0.561 4.910 4.350 -0.000 0.000 0.272 110 E C -0.288 176.269 176.600 -0.071 0.000 1.138 110 E CA 0.413 56.826 56.400 0.020 0.000 0.915 110 E CB -0.450 29.307 29.700 0.095 0.000 1.028 110 E HN 1.323 nan 8.360 nan 0.000 0.423 111 S N 1.112 116.712 115.700 -0.166 0.000 2.643 111 S HA 0.671 5.141 4.470 -0.000 0.000 0.266 111 S C -0.879 173.714 174.600 -0.012 0.000 1.130 111 S CA -1.075 57.070 58.200 -0.090 0.000 0.817 111 S CB 1.028 64.112 63.200 -0.194 0.000 1.107 111 S HN 0.432 nan 8.310 nan 0.000 0.471 112 K N 0.148 120.602 120.400 0.090 0.000 2.340 112 K HA 0.859 5.179 4.320 -0.000 0.000 0.244 112 K C -1.548 175.217 176.600 0.274 0.000 0.973 112 K CA -0.977 55.413 56.287 0.172 0.000 0.828 112 K CB 2.260 34.883 32.500 0.204 0.000 1.226 112 K HN 0.514 nan 8.250 nan 0.000 0.437 113 V N 1.385 121.415 119.914 0.194 0.000 2.841 113 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 113 V C -1.043 174.859 176.094 -0.321 0.000 1.090 113 V CA -0.958 61.318 62.300 -0.040 0.000 0.930 113 V CB 2.030 33.825 31.823 -0.046 0.000 1.014 113 V HN 0.674 nan 8.190 nan 0.000 0.425 114 K N 4.294 124.259 120.400 -0.725 0.000 2.358 114 K HA 0.643 4.963 4.320 -0.000 0.000 0.260 114 K C -1.485 174.822 176.600 -0.488 0.000 0.956 114 K CA -0.610 55.189 56.287 -0.813 0.000 0.834 114 K CB 1.232 32.848 32.500 -1.474 0.000 1.102 114 K HN 0.528 nan 8.250 nan 0.000 0.431 115 I N 4.211 124.598 120.570 -0.305 0.000 2.377 115 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 115 I C 0.225 176.234 176.117 -0.180 0.000 0.987 115 I CA -0.402 60.792 61.300 -0.176 0.000 1.185 115 I CB 1.242 39.173 38.000 -0.115 0.000 1.341 115 I HN 0.785 nan 8.210 nan 0.000 0.455 116 T N 0.212 114.673 114.554 -0.154 0.000 2.896 116 T HA 0.400 4.750 4.350 -0.000 0.000 0.297 116 T C -0.051 174.532 174.700 -0.194 0.000 1.108 116 T CA -0.624 61.370 62.100 -0.177 0.000 1.004 116 T CB 2.122 70.890 68.868 -0.167 0.000 1.159 116 T HN 0.548 nan 8.240 nan 0.000 0.499 117 D N -0.065 120.203 120.400 -0.219 0.000 2.811 117 D HA -0.106 4.533 4.640 -0.000 0.000 0.231 117 D C 0.683 176.765 176.300 -0.362 0.000 1.157 117 D CA 1.390 55.252 54.000 -0.230 0.000 0.716 117 D CB -1.152 39.558 40.800 -0.150 0.000 1.077 117 D HN 1.099 nan 8.370 nan 0.000 0.428 118 G N 0.257 108.641 108.800 -0.693 0.000 2.365 118 G HA2 0.423 4.383 3.960 -0.000 0.000 0.249 118 G HA3 0.423 4.383 3.960 -0.000 0.000 0.249 118 G C -0.549 173.770 174.900 -0.968 0.000 1.288 118 G CA 0.057 44.228 45.100 -1.549 0.000 0.887 118 G HN 0.253 nan 8.290 nan 0.000 0.524 119 K N 1.195 121.304 120.400 -0.484 0.000 2.543 119 K HA 0.535 4.855 4.320 -0.000 0.000 0.255 119 K C -1.223 175.425 176.600 0.080 0.000 0.934 119 K CA -0.669 55.554 56.287 -0.108 0.000 0.810 119 K CB 2.183 34.621 32.500 -0.104 0.000 1.315 119 K HN 0.600 nan 8.250 nan 0.000 0.433 120 V N 4.801 124.791 119.914 0.126 0.000 2.407 120 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 120 V C -0.437 175.714 176.094 0.094 0.000 1.018 120 V CA -0.753 61.617 62.300 0.116 0.000 0.842 120 V CB 1.364 33.290 31.823 0.171 0.000 0.996 120 V HN 0.720 nan 8.190 nan 0.000 0.426 121 L N 3.851 125.134 121.223 0.100 0.000 2.313 121 L HA 0.532 4.872 4.340 -0.000 0.000 0.283 121 L C 0.391 177.334 176.870 0.121 0.000 1.013 121 L CA -0.462 54.429 54.840 0.084 0.000 0.816 121 L CB 1.918 44.014 42.059 0.062 0.000 1.236 121 L HN 0.675 nan 8.230 nan 0.000 0.419 122 E N 4.766 125.023 120.200 0.095 0.000 2.417 122 E HA -0.037 4.313 4.350 -0.000 0.000 0.261 122 E C -0.152 176.507 176.600 0.099 0.000 1.000 122 E CA -0.318 56.144 56.400 0.103 0.000 0.919 122 E CB 0.401 30.142 29.700 0.069 0.000 0.955 122 E HN 0.335 nan 8.360 nan 0.000 0.455 123 K N 1.875 122.346 120.400 0.119 0.000 2.975 123 K HA -0.262 4.058 4.320 -0.000 0.000 0.257 123 K C 0.330 176.985 176.600 0.092 0.000 1.005 123 K CA 0.922 57.271 56.287 0.102 0.000 0.738 123 K CB -2.050 30.494 32.500 0.074 0.000 1.236 123 K HN 0.577 nan 8.250 nan 0.000 0.483 124 A N -0.626 122.259 122.820 0.109 0.000 2.030 124 A HA 0.379 4.699 4.320 -0.000 0.000 0.215 124 A C 1.151 178.791 177.584 0.093 0.000 1.164 124 A CA 0.984 53.074 52.037 0.088 0.000 0.697 124 A CB 0.210 19.259 19.000 0.082 0.000 0.827 124 A HN 0.496 nan 8.150 nan 0.000 0.457 125 A N -0.870 122.030 122.820 0.132 0.000 2.239 125 A HA 0.658 4.978 4.320 -0.000 0.000 0.303 125 A C -0.016 177.599 177.584 0.052 0.000 1.114 125 A CA -0.097 52.015 52.037 0.125 0.000 0.871 125 A CB 0.407 19.555 19.000 0.245 0.000 1.201 125 A HN 0.172 nan 8.150 nan 0.000 0.506 126 T N 0.852 115.390 114.554 -0.026 0.000 2.848 126 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 126 T C 0.171 174.673 174.700 -0.330 0.000 0.995 126 T CA -0.038 61.996 62.100 -0.110 0.000 0.970 126 T CB 1.271 70.102 68.868 -0.061 0.000 0.976 126 T HN 0.988 nan 8.240 nan 0.000 0.441 127 T N 0.850 115.170 114.554 -0.391 0.000 2.828 127 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 127 T C -1.735 172.753 174.700 -0.354 0.000 1.019 127 T CA -1.585 60.131 62.100 -0.639 0.000 1.031 127 T CB 0.394 69.058 68.868 -0.341 0.000 1.001 127 T HN 0.152 nan 8.240 nan 0.000 0.531 128 P HA 0.015 nan 4.420 nan 0.000 0.221 128 P C 1.068 178.287 177.300 -0.136 0.000 1.145 128 P CA 0.718 63.700 63.100 -0.197 0.000 0.795 128 P CB -0.017 31.509 31.700 -0.290 0.000 0.775 129 S N -1.162 114.473 115.700 -0.108 0.000 2.634 129 S HA 0.399 4.869 4.470 -0.000 0.000 0.221 129 S C 1.045 175.620 174.600 -0.042 0.000 0.952 129 S CA 0.367 58.535 58.200 -0.054 0.000 0.930 129 S CB -0.694 62.506 63.200 -0.001 0.000 0.780 129 S HN 0.417 nan 8.310 nan 0.000 0.498 133 A N 0.636 123.512 122.820 0.093 0.000 2.594 133 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 133 A C -1.273 176.451 177.584 0.233 0.000 1.071 133 A CA -0.705 51.433 52.037 0.167 0.000 0.685 133 A CB 1.197 20.339 19.000 0.236 0.000 1.285 133 A HN 0.477 nan 8.150 nan 0.000 0.405 134 D N 1.820 122.380 120.400 0.267 0.000 2.443 134 D HA 0.374 5.014 4.640 -0.000 0.000 0.239 134 D C 0.695 177.287 176.300 0.487 0.000 1.136 134 D CA 0.929 55.131 54.000 0.336 0.000 0.879 134 D CB 1.056 42.075 40.800 0.366 0.000 1.195 134 D HN 0.626 nan 8.370 nan 0.000 0.443 135 S N 1.441 117.356 115.700 0.358 0.000 2.549 135 S HA 0.678 5.148 4.470 -0.000 0.000 0.297 135 S C -0.332 174.333 174.600 0.109 0.000 1.115 135 S CA -0.939 57.434 58.200 0.288 0.000 1.059 135 S CB 1.293 64.601 63.200 0.180 0.000 1.046 135 S HN 0.473 nan 8.310 nan 0.000 0.506 136 I N 2.756 123.281 120.570 -0.076 0.000 2.545 136 I HA 0.730 4.900 4.170 -0.000 0.000 0.292 136 I C -1.439 174.618 176.117 -0.100 0.000 1.040 136 I CA -0.972 60.148 61.300 -0.301 0.000 1.068 136 I CB 1.869 39.248 38.000 -1.034 0.000 1.251 136 I HN 0.827 nan 8.210 nan 0.000 0.424 137 V N 5.071 124.977 119.914 -0.013 0.000 2.888 137 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 137 V C -1.523 174.585 176.094 0.022 0.000 1.114 137 V CA -0.396 61.877 62.300 -0.044 0.000 0.940 137 V CB 1.308 33.096 31.823 -0.057 0.000 1.021 137 V HN 0.920 nan 8.190 nan 0.000 0.426 141 Q N 4.505 123.923 119.800 -0.637 0.000 2.347 141 Q HA 0.684 5.024 4.340 -0.000 0.000 0.271 141 Q C -1.933 173.684 176.000 -0.639 0.000 1.064 141 Q CA -0.402 55.124 55.803 -0.461 0.000 0.800 141 Q CB 2.990 31.640 28.738 -0.146 0.000 1.304 141 Q HN 0.633 nan 8.270 nan 0.000 0.438 142 F N 1.604 121.514 119.950 -0.068 0.000 2.467 142 F HA 0.174 4.701 4.527 -0.000 0.000 0.336 142 F C 1.042 176.907 175.800 0.107 0.000 1.123 142 F CA -1.002 56.908 58.000 -0.150 0.000 0.964 142 F CB 1.147 39.610 39.000 -0.894 0.000 1.136 142 F HN 0.631 nan 8.300 nan 0.000 0.447 143 D N 0.496 121.058 120.400 0.270 0.000 2.263 143 D HA -0.201 4.439 4.640 -0.000 0.000 0.208 143 D C 0.844 177.212 176.300 0.114 0.000 0.971 143 D CA 1.242 55.225 54.000 -0.029 0.000 0.867 143 D CB -0.390 40.261 40.800 -0.249 0.000 0.929 143 D HN 0.570 nan 8.370 nan 0.000 0.492 144 D N -0.335 120.237 120.400 0.286 0.000 2.325 144 D HA -0.008 4.631 4.640 -0.000 0.000 0.225 144 D C -0.274 176.284 176.300 0.430 0.000 1.096 144 D CA -0.438 53.757 54.000 0.325 0.000 0.844 144 D CB -0.515 40.502 40.800 0.363 0.000 0.925 144 D HN 0.055 nan 8.370 nan 0.000 0.513 145 D N 1.133 121.823 120.400 0.485 0.000 2.365 145 D HA 0.052 4.692 4.640 -0.000 0.000 0.237 145 D C 0.743 177.233 176.300 0.317 0.000 1.190 145 D CA -0.202 54.126 54.000 0.546 0.000 0.867 145 D CB 0.931 42.087 40.800 0.594 0.000 1.050 145 D HN 0.033 nan 8.370 nan 0.000 0.491 146 E N 1.997 122.346 120.200 0.248 0.000 2.338 146 E HA -0.107 4.243 4.350 -0.000 0.000 0.197 146 E C 0.558 177.250 176.600 0.152 0.000 1.007 146 E CA 0.621 57.116 56.400 0.158 0.000 0.849 146 E CB 0.367 30.136 29.700 0.114 0.000 0.774 146 E HN 0.570 nan 8.360 nan 0.000 0.506 147 D N -0.012 120.511 120.400 0.205 0.000 2.347 147 D HA -0.021 4.619 4.640 -0.000 0.000 0.213 147 D C 1.079 177.474 176.300 0.157 0.000 0.985 147 D CA 0.688 54.796 54.000 0.181 0.000 0.879 147 D CB 0.283 41.222 40.800 0.232 0.000 0.919 147 D HN 0.239 nan 8.370 nan 0.000 0.526 148 G N 1.922 110.832 108.800 0.183 0.000 2.356 148 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.296 148 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.296 148 G C 0.293 175.251 174.900 0.095 0.000 1.022 148 G CA 0.210 45.395 45.100 0.141 0.000 0.961 148 G HN 0.277 nan 8.290 nan 0.000 0.510 149 L N -0.659 120.616 121.223 0.086 0.000 2.439 149 L HA 0.561 4.901 4.340 -0.000 0.000 0.259 149 L C 0.815 177.563 176.870 -0.204 0.000 1.129 149 L CA -0.581 54.188 54.840 -0.119 0.000 0.803 149 L CB 1.075 42.923 42.059 -0.351 0.000 1.161 149 L HN 0.100 nan 8.230 nan 0.000 0.462 150 T N 0.170 114.590 114.554 -0.224 0.000 2.756 150 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 150 T C -0.768 173.813 174.700 -0.199 0.000 0.985 150 T CA -0.294 61.729 62.100 -0.129 0.000 0.955 150 T CB 0.238 69.091 68.868 -0.025 0.000 0.930 150 T HN 0.125 nan 8.240 nan 0.000 0.451 151 Y N 1.881 122.194 120.300 0.022 0.000 2.352 151 Y HA 0.470 5.020 4.550 -0.000 0.000 0.326 151 Y C 0.710 176.546 175.900 -0.107 0.000 1.166 151 Y CA -0.907 57.170 58.100 -0.039 0.000 1.182 151 Y CB 1.095 39.562 38.460 0.011 0.000 1.216 151 Y HN 0.381 nan 8.280 nan 0.000 0.474 152 K N 2.573 122.926 120.400 -0.078 0.000 2.367 152 K HA 0.570 4.890 4.320 -0.000 0.000 0.263 152 K C -1.772 174.661 176.600 -0.278 0.000 1.000 152 K CA -0.462 55.727 56.287 -0.163 0.000 0.891 152 K CB 0.745 33.131 32.500 -0.189 0.000 1.117 152 K HN 0.537 nan 8.250 nan 0.000 0.443 153 V N 2.942 122.581 119.914 -0.459 0.000 2.407 153 V HA 0.374 4.494 4.120 -0.000 0.000 0.278 153 V C -0.234 175.604 176.094 -0.426 0.000 1.037 153 V CA -0.505 61.464 62.300 -0.553 0.000 0.900 153 V CB 1.247 32.492 31.823 -0.964 0.000 0.983 153 V HN 0.799 nan 8.190 nan 0.000 0.459 154 S N 3.177 118.729 115.700 -0.246 0.000 2.540 154 S HA 0.942 5.412 4.470 -0.000 0.000 0.275 154 S C -0.305 174.284 174.600 -0.018 0.000 1.123 154 S CA 0.327 58.454 58.200 -0.122 0.000 0.907 154 S CB 1.878 65.026 63.200 -0.088 0.000 1.081 154 S HN 1.346 nan 8.310 nan 0.000 0.476 155 G N 2.066 110.909 108.800 0.071 0.000 2.428 155 G HA2 0.587 4.547 3.960 -0.000 0.000 0.305 155 G HA3 0.587 4.547 3.960 -0.000 0.000 0.305 155 G C -1.656 173.479 174.900 0.392 0.000 1.260 155 G CA -0.151 45.088 45.100 0.232 0.000 0.853 155 G HN 1.370 nan 8.290 nan 0.000 0.480 156 F N -1.137 119.072 119.950 0.432 0.000 2.650 156 F HA 0.864 5.391 4.527 -0.000 0.000 0.320 156 F C -0.178 175.985 175.800 0.606 0.000 1.091 156 F CA -1.524 56.770 58.000 0.491 0.000 0.962 156 F CB 1.698 40.897 39.000 0.331 0.000 1.363 156 F HN 0.570 nan 8.300 nan 0.000 0.482 157 R N 2.531 123.351 120.500 0.533 0.000 2.316 157 R HA 0.242 4.582 4.340 -0.000 0.000 0.314 157 R C 0.088 176.422 176.300 0.058 0.000 1.069 157 R CA -0.538 55.531 56.100 -0.052 0.000 0.959 157 R CB 0.492 30.649 30.300 -0.239 0.000 0.987 157 R HN 0.935 nan 8.270 nan 0.000 0.446 158 R N 2.393 122.801 120.500 -0.153 0.000 2.504 158 R HA -0.073 4.267 4.340 -0.000 0.000 0.291 158 R C 0.942 177.228 176.300 -0.024 0.000 0.974 158 R CA 0.972 57.086 56.100 0.023 0.000 1.077 158 R CB 0.604 30.812 30.300 -0.153 0.000 0.926 158 R HN 0.838 nan 8.270 nan 0.000 0.407 159 T N 0.895 115.451 114.554 0.004 0.000 3.035 159 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 159 T C 1.432 175.813 174.700 -0.532 0.000 1.078 159 T CA 0.521 62.405 62.100 -0.360 0.000 1.132 159 T CB 0.219 68.718 68.868 -0.615 0.000 0.900 159 T HN 0.825 nan 8.240 nan 0.000 0.480 160 G N 1.010 109.673 108.800 -0.228 0.000 2.194 160 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.236 160 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.236 160 G C -0.184 174.754 174.900 0.062 0.000 0.987 160 G CA -0.181 44.861 45.100 -0.097 0.000 0.635 160 G HN 0.505 nan 8.290 nan 0.000 0.520 161 F N 1.672 121.668 119.950 0.078 0.000 2.427 161 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 161 F C -0.383 175.436 175.800 0.031 0.000 1.100 161 F CA -2.465 55.559 58.000 0.040 0.000 1.191 161 F CB 0.788 39.800 39.000 0.020 0.000 1.128 161 F HN -0.154 nan 8.300 nan 0.000 0.533 162 P HA -0.204 nan 4.420 nan 0.000 0.218 162 P C 1.280 178.584 177.300 0.007 0.000 1.148 162 P CA 1.771 64.924 63.100 0.088 0.000 0.822 162 P CB 0.035 31.772 31.700 0.061 0.000 0.784 163 A N 0.129 122.959 122.820 0.016 0.000 2.070 163 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 163 A C 1.621 179.112 177.584 -0.155 0.000 1.159 163 A CA 1.586 53.583 52.037 -0.067 0.000 0.656 163 A CB -0.886 18.090 19.000 -0.040 0.000 0.800 163 A HN 0.097 nan 8.150 nan 0.000 0.453 164 D N 0.126 120.480 120.400 -0.078 0.000 2.349 164 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 164 D C -0.511 175.562 176.300 -0.378 0.000 1.063 164 D CA 0.068 53.976 54.000 -0.153 0.000 0.847 164 D CB 0.152 41.016 40.800 0.107 0.000 0.933 164 D HN 0.306 nan 8.370 nan 0.000 0.513 165 D N -0.316 119.850 120.400 -0.390 0.000 2.277 165 D HA 0.372 5.012 4.640 -0.000 0.000 0.250 165 D C 0.077 175.809 176.300 -0.948 0.000 1.032 165 D CA -0.231 53.476 54.000 -0.488 0.000 0.947 165 D CB 1.139 41.992 40.800 0.088 0.000 1.159 165 D HN -0.149 nan 8.370 nan 0.000 0.460 166 F N 0.000 119.407 119.950 -0.904 0.000 2.286 166 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 166 F CA 0.000 57.660 58.000 -0.566 0.000 1.383 166 F CB 0.000 38.573 39.000 -0.711 0.000 1.145 166 F HN 0.000 nan 8.300 nan 0.000 0.574