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 3n1k_1_A DATA FIRST_RESID 55 DATA SEQUENCE GRVFAPYSVF KGKAALSAEP RLPTFNRLDS GGVKLNRRGV IMLTFWPSVG DATA SEQUENCE ERKYDWEKRQ LFALSATEVG SLISMGTRDS SEFFHDPSML SSNAGQVRKS DATA SEQUENCE LSIKPNADGS GYFISLSVVN NNLKTNDRFT VPVTTAEFAV MRTAFSFALP DATA SEQUENCE HIMGWDRFTN R 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 55 G HA2 0.000 nan 3.960 nan 0.000 0.244 55 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 55 G C 0.000 174.861 174.900 -0.065 0.000 0.946 55 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 56 R N -1.283 119.159 120.500 -0.097 0.000 2.827 56 R HA 0.519 4.859 4.340 -0.000 0.000 0.269 56 R C -0.499 175.572 176.300 -0.382 0.000 1.048 56 R CA 0.269 56.202 56.100 -0.278 0.000 1.173 56 R CB 0.620 30.712 30.300 -0.345 0.000 1.070 56 R HN 0.481 nan 8.270 nan 0.000 0.498 57 V N 3.767 123.323 119.914 -0.596 0.000 2.686 57 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 57 V C -1.282 174.440 176.094 -0.620 0.000 1.065 57 V CA -0.552 61.483 62.300 -0.442 0.000 0.894 57 V CB 1.752 33.465 31.823 -0.183 0.000 1.004 57 V HN 0.617 nan 8.190 nan 0.000 0.424 58 F N 3.233 123.183 119.950 -0.000 0.000 2.443 58 F HA 0.733 5.260 4.527 -0.000 0.000 0.369 58 F C 0.440 176.241 175.800 0.002 0.000 1.090 58 F CA -0.462 57.535 58.000 -0.005 0.000 1.129 58 F CB 1.681 40.665 39.000 -0.026 0.000 1.367 58 F HN 0.522 nan 8.300 nan 0.000 0.465 59 A N 3.340 126.236 122.820 0.127 0.000 3.317 59 A HA 0.627 4.947 4.320 -0.000 0.000 0.307 59 A C -2.797 174.855 177.584 0.113 0.000 1.003 59 A CA -1.211 50.888 52.037 0.104 0.000 0.882 59 A CB -0.314 18.725 19.000 0.065 0.000 1.136 59 A HN 0.302 nan 8.150 nan 0.000 0.488 60 P HA 0.297 nan 4.420 nan 0.000 0.284 60 P C -0.828 176.581 177.300 0.181 0.000 1.253 60 P CA -0.243 62.944 63.100 0.145 0.000 0.800 60 P CB 0.410 32.190 31.700 0.133 0.000 0.961 61 Y N 1.954 122.296 120.300 0.069 0.000 2.359 61 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 61 Y C -0.273 175.648 175.900 0.035 0.000 1.058 61 Y CA 0.306 58.440 58.100 0.056 0.000 1.244 61 Y CB 0.489 38.984 38.460 0.058 0.000 1.187 61 Y HN 0.282 nan 8.280 nan 0.000 0.510 62 S N 4.374 119.777 115.700 -0.494 0.000 2.536 62 S HA 0.743 5.213 4.470 -0.000 0.000 0.298 62 S C -1.341 172.854 174.600 -0.675 0.000 1.083 62 S CA -0.837 57.075 58.200 -0.481 0.000 0.995 62 S CB 1.848 64.940 63.200 -0.180 0.000 1.058 62 S HN 0.431 nan 8.310 nan 0.000 0.488 63 V N 3.011 122.504 119.914 -0.703 0.000 2.443 63 V HA 0.485 4.604 4.120 -0.000 0.000 0.293 63 V C -1.495 174.213 176.094 -0.643 0.000 1.021 63 V CA -0.549 61.452 62.300 -0.500 0.000 0.848 63 V CB 0.880 32.500 31.823 -0.338 0.000 0.998 63 V HN 0.830 nan 8.190 nan 0.000 0.424 64 F N 4.886 124.657 119.950 -0.297 0.000 2.388 64 F HA 0.674 5.201 4.527 -0.000 0.000 0.358 64 F C 0.541 176.274 175.800 -0.112 0.000 1.122 64 F CA -0.426 57.367 58.000 -0.346 0.000 1.056 64 F CB 1.391 40.168 39.000 -0.372 0.000 1.155 64 F HN 0.287 nan 8.300 nan 0.000 0.461 65 K N 1.065 121.519 120.400 0.089 0.000 2.246 65 K HA 0.509 4.829 4.320 -0.000 0.000 0.239 65 K C 1.163 177.894 176.600 0.218 0.000 1.089 65 K CA -0.464 55.907 56.287 0.140 0.000 0.892 65 K CB 0.695 33.242 32.500 0.080 0.000 1.334 65 K HN 0.570 nan 8.250 nan 0.000 0.507 66 G N 0.984 109.871 108.800 0.145 0.000 2.491 66 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 66 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 66 G C 1.088 176.049 174.900 0.101 0.000 1.180 66 G CA 1.051 46.218 45.100 0.111 0.000 0.774 66 G HN 0.412 nan 8.290 nan 0.000 0.562 67 K N -0.035 120.436 120.400 0.119 0.000 2.334 67 K HA 0.504 4.824 4.320 -0.000 0.000 0.195 67 K C 0.556 177.259 176.600 0.172 0.000 1.045 67 K CA 0.604 56.958 56.287 0.112 0.000 1.004 67 K CB 0.831 33.387 32.500 0.094 0.000 0.837 67 K HN 0.371 nan 8.250 nan 0.000 0.510 68 A N 0.552 123.495 122.820 0.205 0.000 2.599 68 A HA 0.721 5.041 4.320 -0.000 0.000 0.290 68 A C -1.789 175.748 177.584 -0.079 0.000 1.101 68 A CA -0.650 51.491 52.037 0.173 0.000 0.674 68 A CB 1.228 20.370 19.000 0.238 0.000 1.277 68 A HN 0.060 nan 8.150 nan 0.000 0.419 69 A N -0.016 122.461 122.820 -0.572 0.000 2.340 69 A HA 0.807 5.127 4.320 -0.000 0.000 0.331 69 A C -1.033 175.880 177.584 -1.119 0.000 1.140 69 A CA -0.468 50.815 52.037 -1.257 0.000 0.801 69 A CB 1.095 18.643 19.000 -2.419 0.000 1.234 69 A HN 1.288 nan 8.150 nan 0.000 0.469 70 L N 1.279 121.919 121.223 -0.972 0.000 2.362 70 L HA 0.682 5.022 4.340 -0.000 0.000 0.275 70 L C -0.400 176.180 176.870 -0.483 0.000 0.998 70 L CA -0.307 54.091 54.840 -0.737 0.000 0.820 70 L CB 2.072 43.775 42.059 -0.594 0.000 1.270 70 L HN 0.718 nan 8.230 nan 0.000 0.415 71 S N 2.824 118.422 115.700 -0.171 0.000 2.521 71 S HA 0.876 5.346 4.470 -0.000 0.000 0.295 71 S C -0.938 173.684 174.600 0.035 0.000 1.098 71 S CA -0.396 57.820 58.200 0.026 0.000 0.999 71 S CB 1.763 65.139 63.200 0.294 0.000 1.034 71 S HN 0.720 nan 8.310 nan 0.000 0.483 72 A N 3.847 126.729 122.820 0.103 0.000 2.353 72 A HA 0.771 5.091 4.320 -0.000 0.000 0.299 72 A C -0.861 176.799 177.584 0.126 0.000 1.089 72 A CA -0.692 51.432 52.037 0.145 0.000 0.736 72 A CB 0.845 20.030 19.000 0.309 0.000 1.195 72 A HN 0.841 nan 8.150 nan 0.000 0.447 73 E N 2.183 122.415 120.200 0.054 0.000 2.343 73 E HA 0.612 4.962 4.350 -0.000 0.000 0.278 73 E C -3.139 173.438 176.600 -0.040 0.000 0.910 73 E CA -2.291 54.124 56.400 0.025 0.000 0.757 73 E CB 2.054 31.787 29.700 0.055 0.000 1.218 73 E HN 0.252 nan 8.360 nan 0.000 0.435 74 P HA 0.180 nan 4.420 nan 0.000 0.271 74 P C -1.002 176.265 177.300 -0.055 0.000 1.220 74 P CA -0.478 62.573 63.100 -0.080 0.000 0.768 74 P CB 0.439 32.100 31.700 -0.066 0.000 0.848 75 R N 2.958 123.426 120.500 -0.053 0.000 2.265 75 R HA 0.417 4.756 4.340 -0.000 0.000 0.328 75 R C -0.206 176.075 176.300 -0.031 0.000 0.969 75 R CA -0.579 55.497 56.100 -0.041 0.000 0.832 75 R CB -0.065 30.214 30.300 -0.035 0.000 1.139 75 R HN 0.466 nan 8.270 nan 0.000 0.457 76 L N 5.004 126.219 121.223 -0.013 0.000 2.464 76 L HA 0.354 4.694 4.340 -0.000 0.000 0.264 76 L C -1.648 175.226 176.870 0.006 0.000 1.199 76 L CA -1.729 53.124 54.840 0.023 0.000 0.818 76 L CB 0.359 42.455 42.059 0.060 0.000 1.102 76 L HN 0.407 nan 8.230 nan 0.000 0.473 77 P HA 0.143 nan 4.420 nan 0.000 0.274 77 P C -0.862 176.365 177.300 -0.121 0.000 1.237 77 P CA -0.506 62.517 63.100 -0.129 0.000 0.793 77 P CB 0.597 32.133 31.700 -0.273 0.000 0.977 78 T N -1.021 113.413 114.554 -0.200 0.000 2.907 78 T HA 0.668 5.018 4.350 -0.000 0.000 0.284 78 T C -0.468 174.063 174.700 -0.282 0.000 1.004 78 T CA -0.404 61.638 62.100 -0.097 0.000 1.063 78 T CB 0.184 69.021 68.868 -0.053 0.000 0.992 78 T HN 0.062 nan 8.240 nan 0.000 0.483 79 F N 0.973 120.906 119.950 -0.029 0.000 2.575 79 F HA 0.597 5.123 4.527 -0.000 0.000 0.330 79 F C 0.388 176.171 175.800 -0.028 0.000 1.056 79 F CA -1.257 56.723 58.000 -0.033 0.000 0.964 79 F CB 1.834 40.805 39.000 -0.048 0.000 1.258 79 F HN 0.465 nan 8.300 nan 0.000 0.484 80 N N 1.018 119.812 118.700 0.157 0.000 2.448 80 N HA 0.305 5.045 4.740 -0.000 0.000 0.279 80 N C -1.090 174.465 175.510 0.076 0.000 1.025 80 N CA -0.805 52.295 53.050 0.082 0.000 0.898 80 N CB 1.658 40.167 38.487 0.037 0.000 1.303 80 N HN 0.415 nan 8.380 nan 0.000 0.495 81 R N 2.029 122.559 120.500 0.050 0.000 2.404 81 R HA 0.219 4.559 4.340 -0.000 0.000 0.315 81 R C 0.505 176.816 176.300 0.018 0.000 1.032 81 R CA -0.094 56.020 56.100 0.024 0.000 0.992 81 R CB 0.540 30.843 30.300 0.006 0.000 0.959 81 R HN 0.374 nan 8.270 nan 0.000 0.428 82 L N 1.556 122.789 121.223 0.017 0.000 2.468 82 L HA -0.028 4.312 4.340 -0.000 0.000 0.253 82 L C 1.365 178.237 176.870 0.005 0.000 1.237 82 L CA 0.084 54.931 54.840 0.012 0.000 0.823 82 L CB 0.320 42.387 42.059 0.012 0.000 1.124 82 L HN 0.612 nan 8.230 nan 0.000 0.504 83 D N -0.889 119.513 120.400 0.003 0.000 2.339 83 D HA 0.003 4.643 4.640 -0.000 0.000 0.217 83 D C 1.368 177.668 176.300 -0.001 0.000 1.050 83 D CA 0.330 54.330 54.000 0.000 0.000 0.856 83 D CB 0.472 41.272 40.800 0.000 0.000 0.922 83 D HN 0.409 nan 8.370 nan 0.000 0.518 84 S N -1.177 114.523 115.700 -0.000 0.000 2.558 84 S HA 0.282 4.752 4.470 -0.000 0.000 0.217 84 S C 1.643 176.240 174.600 -0.005 0.000 0.975 84 S CA 0.538 58.737 58.200 -0.002 0.000 0.912 84 S CB 0.938 64.138 63.200 0.001 0.000 0.776 84 S HN 0.479 nan 8.310 nan 0.000 0.526 85 G N 1.004 109.800 108.800 -0.006 0.000 2.397 85 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.211 85 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.211 85 G C 0.516 175.406 174.900 -0.017 0.000 1.077 85 G CA -0.228 44.865 45.100 -0.012 0.000 0.649 85 G HN 0.776 nan 8.290 nan 0.000 0.511 86 G N -0.428 108.364 108.800 -0.013 0.000 2.479 86 G HA2 0.551 4.511 3.960 -0.000 0.000 0.275 86 G HA3 0.551 4.511 3.960 -0.000 0.000 0.275 86 G C -0.212 174.680 174.900 -0.014 0.000 1.421 86 G CA 0.642 45.731 45.100 -0.019 0.000 1.059 86 G HN 1.222 nan 8.290 nan 0.000 0.535 87 V N -0.264 119.642 119.914 -0.013 0.000 2.789 87 V HA 0.553 4.672 4.120 -0.000 0.000 0.311 87 V C -0.194 175.956 176.094 0.093 0.000 1.073 87 V CA -0.899 61.415 62.300 0.022 0.000 0.921 87 V CB 1.897 33.688 31.823 -0.052 0.000 1.009 87 V HN 0.785 nan 8.190 nan 0.000 0.426 88 K N 3.648 124.135 120.400 0.146 0.000 2.324 88 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 88 K C -1.137 175.539 176.600 0.126 0.000 0.932 88 K CA -0.741 55.621 56.287 0.125 0.000 0.799 88 K CB 2.348 34.881 32.500 0.055 0.000 1.154 88 K HN 0.698 nan 8.250 nan 0.000 0.425 89 L N 4.169 125.397 121.223 0.008 0.000 2.410 89 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 89 L C 0.494 177.218 176.870 -0.242 0.000 1.152 89 L CA 0.132 54.750 54.840 -0.371 0.000 0.855 89 L CB 0.470 42.326 42.059 -0.338 0.000 1.129 89 L HN 0.819 nan 8.230 nan 0.000 0.463 90 N N 3.691 122.209 118.700 -0.304 0.000 2.514 90 N HA 0.140 4.880 4.740 -0.000 0.000 0.232 90 N C -0.156 175.261 175.510 -0.155 0.000 1.107 90 N CA 0.122 53.074 53.050 -0.163 0.000 1.174 90 N CB 0.237 38.658 38.487 -0.110 0.000 1.545 90 N HN 0.584 nan 8.380 nan 0.000 0.591 91 R N 1.241 121.651 120.500 -0.150 0.000 2.390 91 R HA 0.208 4.548 4.340 -0.000 0.000 0.291 91 R C -0.332 175.876 176.300 -0.153 0.000 1.070 91 R CA -0.505 55.522 56.100 -0.122 0.000 1.014 91 R CB 0.556 30.803 30.300 -0.088 0.000 1.007 91 R HN 0.273 nan 8.270 nan 0.000 0.466 92 R N 1.745 122.172 120.500 -0.121 0.000 2.539 92 R HA 0.179 4.519 4.340 -0.000 0.000 0.275 92 R C 0.068 176.310 176.300 -0.097 0.000 1.077 92 R CA -0.024 56.005 56.100 -0.118 0.000 1.097 92 R CB 1.365 31.611 30.300 -0.090 0.000 1.018 92 R HN 0.875 nan 8.270 nan 0.000 0.483 93 G N 0.398 109.145 108.800 -0.088 0.000 2.572 93 G HA2 0.423 4.383 3.960 -0.000 0.000 0.261 93 G HA3 0.423 4.383 3.960 -0.000 0.000 0.261 93 G C -0.284 174.575 174.900 -0.068 0.000 1.197 93 G CA -0.274 44.787 45.100 -0.065 0.000 0.870 93 G HN 0.451 nan 8.290 nan 0.000 0.548 94 V N -1.772 118.102 119.914 -0.068 0.000 3.165 94 V HA 0.651 4.771 4.120 -0.000 0.000 0.309 94 V C -0.716 175.312 176.094 -0.111 0.000 1.267 94 V CA -1.339 60.913 62.300 -0.081 0.000 1.067 94 V CB 1.971 33.761 31.823 -0.056 0.000 1.082 94 V HN 0.569 nan 8.190 nan 0.000 0.451 95 I N 2.369 122.849 120.570 -0.150 0.000 2.354 95 I HA 0.422 4.592 4.170 -0.000 0.000 0.286 95 I C -0.231 175.825 176.117 -0.102 0.000 1.007 95 I CA -0.163 61.001 61.300 -0.226 0.000 1.167 95 I CB 1.370 39.060 38.000 -0.516 0.000 1.320 95 I HN 0.811 nan 8.210 nan 0.000 0.458 96 M N 7.830 127.404 119.600 -0.044 0.000 2.211 96 M HA 0.380 4.860 4.480 -0.000 0.000 0.356 96 M C -1.125 175.219 176.300 0.074 0.000 1.216 96 M CA 0.300 55.622 55.300 0.037 0.000 1.134 96 M CB 0.574 33.199 32.600 0.042 0.000 1.564 96 M HN 0.342 nan 8.290 nan 0.000 0.463 97 L N 4.672 125.987 121.223 0.153 0.000 2.313 97 L HA 0.543 4.883 4.340 -0.000 0.000 0.283 97 L C -0.535 176.436 176.870 0.168 0.000 1.013 97 L CA -0.611 54.315 54.840 0.144 0.000 0.816 97 L CB 1.847 44.046 42.059 0.233 0.000 1.236 97 L HN 0.645 nan 8.230 nan 0.000 0.419 98 T N 2.775 117.372 114.554 0.071 0.000 2.792 98 T HA 0.587 4.937 4.350 -0.000 0.000 0.280 98 T C -0.652 174.114 174.700 0.111 0.000 0.990 98 T CA -0.315 61.874 62.100 0.149 0.000 0.960 98 T CB 0.781 69.737 68.868 0.147 0.000 0.939 98 T HN 0.072 nan 8.240 nan 0.000 0.439 99 F N 2.789 122.802 119.950 0.105 0.000 2.480 99 F HA 0.767 5.294 4.527 -0.000 0.000 0.329 99 F C -0.299 175.406 175.800 -0.158 0.000 1.091 99 F CA -1.024 56.930 58.000 -0.077 0.000 0.972 99 F CB 1.508 40.361 39.000 -0.245 0.000 1.150 99 F HN 0.729 nan 8.300 nan 0.000 0.467 100 W N 2.711 123.818 121.300 -0.323 0.000 3.296 100 W HA 0.741 5.401 4.660 -0.000 0.000 0.314 100 W C -3.483 173.059 176.519 0.038 0.000 1.238 100 W CA -2.454 54.708 57.345 -0.306 0.000 1.193 100 W CB 0.668 30.051 29.460 -0.128 0.000 1.383 100 W HN 0.180 nan 8.180 nan 0.000 0.545 101 P HA 0.206 nan 4.420 nan 0.000 0.277 101 P C -0.266 177.194 177.300 0.268 0.000 1.240 101 P CA -0.345 62.956 63.100 0.335 0.000 0.798 101 P CB 1.438 33.373 31.700 0.391 0.000 0.979 102 S N 0.877 116.645 115.700 0.113 0.000 2.411 102 S HA 0.444 4.914 4.470 -0.000 0.000 0.294 102 S C 0.186 174.721 174.600 -0.110 0.000 1.115 102 S CA -0.677 57.380 58.200 -0.239 0.000 1.071 102 S CB -0.576 62.358 63.200 -0.443 0.000 0.967 102 S HN 0.328 nan 8.310 nan 0.000 0.488 103 V N 1.959 121.831 119.914 -0.071 0.000 2.743 103 V HA 0.907 5.027 4.120 -0.000 0.000 0.301 103 V C 1.286 177.342 176.094 -0.062 0.000 1.057 103 V CA 0.113 62.401 62.300 -0.019 0.000 1.006 103 V CB -0.063 31.786 31.823 0.043 0.000 1.024 103 V HN 1.530 nan 8.190 nan 0.000 0.473 104 G N 3.364 112.145 108.800 -0.032 0.000 2.602 104 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.306 104 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.306 104 G C -0.157 174.705 174.900 -0.062 0.000 1.301 104 G CA 0.721 45.801 45.100 -0.033 0.000 0.974 104 G HN 1.153 nan 8.290 nan 0.000 0.547 105 E N 0.693 120.861 120.200 -0.054 0.000 2.113 105 E HA 0.500 4.850 4.350 -0.000 0.000 0.273 105 E C 0.655 177.210 176.600 -0.076 0.000 0.924 105 E CA -0.488 55.878 56.400 -0.057 0.000 0.764 105 E CB 1.255 30.938 29.700 -0.028 0.000 1.104 105 E HN 0.726 nan 8.360 nan 0.000 0.406 106 R N 3.282 123.715 120.500 -0.112 0.000 2.965 106 R HA -0.225 4.115 4.340 -0.000 0.000 0.245 106 R C -1.112 175.119 176.300 -0.114 0.000 0.861 106 R CA 0.829 56.866 56.100 -0.105 0.000 0.614 106 R CB -0.579 29.723 30.300 0.004 0.000 1.229 106 R HN 0.442 nan 8.270 nan 0.000 0.503 107 K N 2.146 122.353 120.400 -0.321 0.000 2.557 107 K HA 0.248 4.568 4.320 -0.000 0.000 0.261 107 K C -1.895 174.549 176.600 -0.261 0.000 0.932 107 K CA -0.694 55.525 56.287 -0.114 0.000 0.829 107 K CB 1.193 33.687 32.500 -0.009 0.000 1.358 107 K HN 0.165 nan 8.250 nan 0.000 0.430 108 Y N 1.068 121.517 120.300 0.247 0.000 2.338 108 Y HA 0.164 4.714 4.550 -0.000 0.000 0.333 108 Y C 0.039 176.237 175.900 0.496 0.000 0.968 108 Y CA -0.934 57.380 58.100 0.358 0.000 1.123 108 Y CB 1.574 40.280 38.460 0.410 0.000 1.165 108 Y HN 0.440 nan 8.280 nan 0.000 0.452 109 D N 3.712 124.431 120.400 0.532 0.000 2.455 109 D HA -0.100 4.540 4.640 -0.000 0.000 0.234 109 D C 0.815 177.398 176.300 0.471 0.000 1.224 109 D CA 0.092 54.341 54.000 0.414 0.000 0.999 109 D CB 0.192 41.151 40.800 0.266 0.000 1.072 109 D HN 0.829 nan 8.370 nan 0.000 0.514 110 W N 3.733 125.157 121.300 0.207 0.000 2.424 110 W HA -0.156 4.504 4.660 -0.000 0.000 0.264 110 W C 0.744 177.218 176.519 -0.076 0.000 1.229 110 W CA 0.429 57.702 57.345 -0.120 0.000 1.208 110 W CB 0.453 29.780 29.460 -0.221 0.000 1.127 110 W HN 0.366 nan 8.180 nan 0.000 0.588 111 E N 0.199 120.383 120.200 -0.027 0.000 2.442 111 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 111 E C 1.105 177.646 176.600 -0.100 0.000 1.030 111 E CA 0.727 57.061 56.400 -0.110 0.000 0.869 111 E CB -0.023 29.692 29.700 0.024 0.000 0.857 111 E HN 0.362 nan 8.360 nan 0.000 0.505 112 K N 1.736 122.127 120.400 -0.015 0.000 2.577 112 K HA 0.119 4.439 4.320 -0.000 0.000 0.210 112 K C 0.455 177.063 176.600 0.012 0.000 1.048 112 K CA -0.174 56.149 56.287 0.060 0.000 1.188 112 K CB 0.347 32.955 32.500 0.180 0.000 0.910 112 K HN 0.055 nan 8.250 nan 0.000 0.483 113 R N 0.602 120.986 120.500 -0.193 0.000 2.490 113 R HA 0.199 4.539 4.340 -0.000 0.000 0.278 113 R C -0.430 175.771 176.300 -0.165 0.000 1.069 113 R CA -0.457 55.473 56.100 -0.283 0.000 1.080 113 R CB 0.697 30.600 30.300 -0.662 0.000 1.030 113 R HN -0.128 nan 8.270 nan 0.000 0.491 114 Q N 2.690 122.424 119.800 -0.109 0.000 2.377 114 Q HA 0.467 4.807 4.340 -0.000 0.000 0.271 114 Q C -0.598 175.490 176.000 0.147 0.000 1.077 114 Q CA -0.842 55.002 55.803 0.069 0.000 0.820 114 Q CB 2.595 31.476 28.738 0.239 0.000 1.347 114 Q HN 0.586 nan 8.270 nan 0.000 0.444 115 L N 1.175 122.491 121.223 0.156 0.000 2.330 115 L HA 0.631 4.971 4.340 -0.000 0.000 0.271 115 L C -0.804 176.242 176.870 0.294 0.000 1.013 115 L CA -0.903 54.055 54.840 0.197 0.000 0.816 115 L CB 1.284 43.398 42.059 0.091 0.000 1.287 115 L HN 0.525 nan 8.230 nan 0.000 0.435 116 F N 1.246 121.292 119.950 0.159 0.000 2.617 116 F HA 0.577 5.104 4.527 -0.000 0.000 0.325 116 F C -0.226 175.628 175.800 0.090 0.000 1.179 116 F CA -0.534 57.540 58.000 0.123 0.000 0.965 116 F CB 1.535 40.615 39.000 0.134 0.000 1.232 116 F HN 0.453 nan 8.300 nan 0.000 0.461 117 A N 7.333 130.133 122.820 -0.033 0.000 2.310 117 A HA 0.567 4.887 4.320 -0.000 0.000 0.300 117 A C -0.794 176.844 177.584 0.090 0.000 1.269 117 A CA -0.452 51.607 52.037 0.036 0.000 0.909 117 A CB 0.010 19.003 19.000 -0.013 0.000 1.144 117 A HN 0.776 nan 8.150 nan 0.000 0.540 118 L N 3.522 124.802 121.223 0.096 0.000 2.313 118 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 118 L C 1.163 178.004 176.870 -0.047 0.000 1.092 118 L CA -0.335 54.517 54.840 0.019 0.000 0.831 118 L CB 0.940 42.978 42.059 -0.036 0.000 1.159 118 L HN 0.907 nan 8.230 nan 0.000 0.442 119 S N 2.481 118.152 115.700 -0.049 0.000 2.634 119 S HA 0.345 4.815 4.470 -0.000 0.000 0.261 119 S C 1.251 175.797 174.600 -0.091 0.000 1.271 119 S CA -0.142 58.017 58.200 -0.067 0.000 0.985 119 S CB 1.500 64.668 63.200 -0.053 0.000 0.968 119 S HN 0.660 nan 8.310 nan 0.000 0.568 120 A N 0.987 123.757 122.820 -0.084 0.000 1.908 120 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 120 A C 2.238 179.777 177.584 -0.076 0.000 1.181 120 A CA 2.212 54.195 52.037 -0.090 0.000 0.627 120 A CB -1.914 17.027 19.000 -0.099 0.000 0.818 120 A HN 0.886 nan 8.150 nan 0.000 0.445 121 T N -0.333 114.183 114.554 -0.064 0.000 2.857 121 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 121 T C 1.717 176.389 174.700 -0.046 0.000 1.048 121 T CA 1.488 63.565 62.100 -0.038 0.000 1.139 121 T CB -0.181 68.679 68.868 -0.013 0.000 0.874 121 T HN 0.660 nan 8.240 nan 0.000 0.455 122 E N 0.491 120.608 120.200 -0.139 0.000 2.150 122 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 122 E C 2.272 178.768 176.600 -0.173 0.000 0.985 122 E CA 0.616 56.801 56.400 -0.358 0.000 0.814 122 E CB -0.137 29.134 29.700 -0.715 0.000 0.752 122 E HN 0.220 nan 8.360 nan 0.000 0.466 123 V N 0.658 120.522 119.914 -0.083 0.000 2.295 123 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 123 V C 2.332 178.472 176.094 0.077 0.000 1.049 123 V CA 2.031 64.350 62.300 0.033 0.000 1.024 123 V CB -0.900 30.909 31.823 -0.023 0.000 0.648 123 V HN 0.431 nan 8.190 nan 0.000 0.447 124 G N -1.323 107.496 108.800 0.031 0.000 2.432 124 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 124 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 124 G C 1.901 176.851 174.900 0.084 0.000 1.135 124 G CA 1.245 46.369 45.100 0.040 0.000 0.767 124 G HN 0.494 nan 8.290 nan 0.000 0.550 125 S N -0.499 115.275 115.700 0.123 0.000 2.402 125 S HA 0.056 4.526 4.470 -0.000 0.000 0.229 125 S C 2.196 176.933 174.600 0.228 0.000 1.021 125 S CA 1.073 59.394 58.200 0.202 0.000 0.974 125 S CB -0.130 63.274 63.200 0.340 0.000 0.800 125 S HN 0.380 nan 8.310 nan 0.000 0.484 126 L N 1.579 122.945 121.223 0.238 0.000 2.127 126 L HA 0.205 4.545 4.340 -0.000 0.000 0.203 126 L C 2.105 179.047 176.870 0.119 0.000 1.080 126 L CA 1.174 56.151 54.840 0.228 0.000 0.768 126 L CB -0.307 41.909 42.059 0.263 0.000 0.924 126 L HN 0.502 nan 8.230 nan 0.000 0.444 127 I N -2.665 117.950 120.570 0.074 0.000 3.001 127 I HA -0.056 4.114 4.170 -0.000 0.000 0.268 127 I C 1.632 177.780 176.117 0.052 0.000 1.267 127 I CA 1.103 62.412 61.300 0.014 0.000 1.472 127 I CB -0.394 37.620 38.000 0.022 0.000 1.089 127 I HN 0.288 nan 8.210 nan 0.000 0.468 128 S N -0.249 115.500 115.700 0.082 0.000 2.554 128 S HA 0.381 4.851 4.470 -0.000 0.000 0.226 128 S C 0.625 175.284 174.600 0.100 0.000 0.980 128 S CA -0.619 57.629 58.200 0.080 0.000 0.939 128 S CB -0.242 63.000 63.200 0.069 0.000 0.832 128 S HN 0.313 nan 8.310 nan 0.000 0.486 129 M N 2.724 122.402 119.600 0.131 0.000 2.219 129 M HA 0.334 4.814 4.480 -0.000 0.000 0.353 129 M C 1.001 177.395 176.300 0.157 0.000 1.304 129 M CA -0.089 55.295 55.300 0.139 0.000 1.115 129 M CB 0.657 33.342 32.600 0.142 0.000 1.664 129 M HN 0.446 nan 8.290 nan 0.000 0.459 130 G N 1.753 110.628 108.800 0.126 0.000 2.580 130 G HA2 0.204 4.164 3.960 -0.000 0.000 0.278 130 G HA3 0.204 4.164 3.960 -0.000 0.000 0.278 130 G C 0.698 175.683 174.900 0.141 0.000 1.212 130 G CA -0.573 44.596 45.100 0.115 0.000 0.939 130 G HN 0.755 nan 8.290 nan 0.000 0.513 131 T N 0.179 114.782 114.554 0.081 0.000 2.720 131 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 131 T C 2.264 176.919 174.700 -0.075 0.000 1.037 131 T CA 1.341 63.438 62.100 -0.005 0.000 1.144 131 T CB -0.079 68.763 68.868 -0.043 0.000 0.864 131 T HN 0.301 nan 8.240 nan 0.000 0.444 132 R N 0.898 121.384 120.500 -0.023 0.000 2.359 132 R HA 0.226 4.566 4.340 -0.000 0.000 0.231 132 R C -0.181 176.125 176.300 0.010 0.000 0.913 132 R CA -0.000 56.080 56.100 -0.033 0.000 1.075 132 R CB 0.171 30.457 30.300 -0.023 0.000 1.087 132 R HN 0.329 nan 8.270 nan 0.000 0.515 133 D N -0.321 120.117 120.400 0.062 0.000 2.312 133 D HA 0.258 4.898 4.640 -0.000 0.000 0.248 133 D C -0.180 176.174 176.300 0.089 0.000 1.086 133 D CA 0.131 54.174 54.000 0.072 0.000 0.948 133 D CB 1.669 42.519 40.800 0.083 0.000 1.162 133 D HN 0.085 nan 8.370 nan 0.000 0.446 134 S N -0.958 114.766 115.700 0.040 0.000 2.536 134 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 134 S C -0.806 173.757 174.600 -0.061 0.000 1.134 134 S CA -0.887 57.317 58.200 0.006 0.000 0.897 134 S CB 1.532 64.737 63.200 0.008 0.000 1.094 134 S HN 0.356 nan 8.310 nan 0.000 0.473 135 S N 0.661 116.266 115.700 -0.159 0.000 2.542 135 S HA 0.785 5.255 4.470 -0.000 0.000 0.293 135 S C -1.090 173.172 174.600 -0.563 0.000 1.089 135 S CA -0.767 57.237 58.200 -0.325 0.000 0.961 135 S CB 1.850 64.836 63.200 -0.356 0.000 1.062 135 S HN 0.923 nan 8.310 nan 0.000 0.483 136 E N 0.991 120.817 120.200 -0.624 0.000 2.241 136 E HA 0.560 4.910 4.350 -0.000 0.000 0.263 136 E C -1.821 174.339 176.600 -0.734 0.000 0.882 136 E CA -0.656 55.328 56.400 -0.693 0.000 0.769 136 E CB 0.894 30.363 29.700 -0.385 0.000 1.185 136 E HN 0.560 nan 8.360 nan 0.000 0.415 137 F N 3.481 123.201 119.950 -0.383 0.000 2.450 137 F HA 0.535 5.062 4.527 -0.000 0.000 0.332 137 F C -0.473 175.141 175.800 -0.310 0.000 1.093 137 F CA -0.777 57.122 58.000 -0.167 0.000 1.003 137 F CB 0.867 39.871 39.000 0.007 0.000 1.151 137 F HN 0.314 nan 8.300 nan 0.000 0.474 138 F N 1.638 121.880 119.950 0.486 0.000 2.477 138 F HA 0.453 4.980 4.527 -0.000 0.000 0.335 138 F C -0.079 176.031 175.800 0.517 0.000 1.130 138 F CA -0.614 57.626 58.000 0.400 0.000 0.948 138 F CB 1.298 40.438 39.000 0.233 0.000 1.154 138 F HN 0.458 nan 8.300 nan 0.000 0.439 139 H N 1.274 120.547 119.070 0.338 0.000 2.637 139 H HA 0.249 4.805 4.556 -0.000 0.000 0.363 139 H C -1.442 173.926 175.328 0.068 0.000 1.131 139 H CA -0.986 55.112 56.048 0.083 0.000 1.183 139 H CB 2.640 32.234 29.762 -0.279 0.000 1.637 139 H HN 0.427 nan 8.280 nan 0.000 0.531 140 D N 4.085 124.534 120.400 0.083 0.000 2.453 140 D HA 0.185 4.825 4.640 -0.000 0.000 0.238 140 D C -1.879 174.410 176.300 -0.017 0.000 1.088 140 D CA -2.476 51.551 54.000 0.045 0.000 0.854 140 D CB 1.833 42.654 40.800 0.035 0.000 1.076 140 D HN 0.211 nan 8.370 nan 0.000 0.533 141 P HA -0.085 nan 4.420 nan 0.000 0.215 141 P C 0.160 177.441 177.300 -0.032 0.000 1.157 141 P CA 0.881 63.964 63.100 -0.029 0.000 0.874 141 P CB 0.211 31.910 31.700 -0.001 0.000 0.790 142 S N -0.166 115.525 115.700 -0.014 0.000 3.548 142 S HA 0.273 4.743 4.470 -0.000 0.000 0.195 142 S C 0.342 174.932 174.600 -0.017 0.000 1.432 142 S CA -0.307 57.885 58.200 -0.014 0.000 1.087 142 S CB -0.890 62.308 63.200 -0.003 0.000 1.337 142 S HN 0.085 nan 8.310 nan 0.000 0.505 143 M N 1.947 121.528 119.600 -0.031 0.000 2.291 143 M HA 0.356 4.836 4.480 -0.000 0.000 0.324 143 M C 0.150 176.433 176.300 -0.029 0.000 1.148 143 M CA -0.325 54.956 55.300 -0.032 0.000 1.104 143 M CB 0.362 32.930 32.600 -0.053 0.000 1.483 143 M HN 0.412 nan 8.290 nan 0.000 0.467 144 L N 1.362 122.571 121.223 -0.023 0.000 3.970 144 L HA -0.292 4.048 4.340 -0.000 0.000 0.425 144 L C 0.017 176.877 176.870 -0.017 0.000 1.162 144 L CA 0.257 55.085 54.840 -0.020 0.000 0.968 144 L CB -2.225 39.819 42.059 -0.025 0.000 1.896 144 L HN 0.808 nan 8.230 nan 0.000 1.006 145 S N -1.597 114.094 115.700 -0.015 0.000 2.851 145 S HA 0.611 5.081 4.470 -0.000 0.000 0.317 145 S C 1.056 175.652 174.600 -0.008 0.000 1.144 145 S CA 0.040 58.233 58.200 -0.012 0.000 0.862 145 S CB 1.793 64.984 63.200 -0.014 0.000 1.259 145 S HN 0.252 nan 8.310 nan 0.000 0.564 146 S N 1.278 116.975 115.700 -0.006 0.000 2.387 146 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 146 S C 0.661 175.261 174.600 -0.001 0.000 1.026 146 S CA 1.022 59.220 58.200 -0.003 0.000 0.972 146 S CB -0.808 62.391 63.200 -0.002 0.000 0.814 146 S HN 0.710 nan 8.310 nan 0.000 0.477 147 N N 2.328 121.027 118.700 -0.001 0.000 2.378 147 N HA 0.529 5.269 4.740 -0.000 0.000 0.243 147 N C -0.160 175.352 175.510 0.004 0.000 1.137 147 N CA 0.244 53.295 53.050 0.003 0.000 0.862 147 N CB 0.290 38.779 38.487 0.004 0.000 1.116 147 N HN 0.537 nan 8.380 nan 0.000 0.499 148 A N -0.270 122.551 122.820 0.002 0.000 2.386 148 A HA 0.580 4.900 4.320 -0.000 0.000 0.248 148 A C 1.617 179.206 177.584 0.009 0.000 1.082 148 A CA 0.223 52.262 52.037 0.004 0.000 0.789 148 A CB -0.152 18.848 19.000 -0.000 0.000 1.025 148 A HN 0.433 nan 8.150 nan 0.000 0.490 149 G N 0.295 109.104 108.800 0.015 0.000 2.284 149 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.261 149 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.261 149 G C 0.915 175.827 174.900 0.021 0.000 0.997 149 G CA 1.072 46.183 45.100 0.017 0.000 0.621 149 G HN 0.792 nan 8.290 nan 0.000 0.534 150 Q N -0.451 119.361 119.800 0.020 0.000 1.994 150 Q HA 0.279 4.619 4.340 -0.000 0.000 0.198 150 Q C 1.176 177.194 176.000 0.030 0.000 0.976 150 Q CA 1.485 57.300 55.803 0.021 0.000 0.828 150 Q CB 0.181 28.929 28.738 0.017 0.000 0.894 150 Q HN 0.462 nan 8.270 nan 0.000 0.432 151 V N 0.862 120.797 119.914 0.036 0.000 2.532 151 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 151 V C -0.383 175.753 176.094 0.070 0.000 1.041 151 V CA -0.622 61.708 62.300 0.050 0.000 0.926 151 V CB 1.633 33.484 31.823 0.047 0.000 0.992 151 V HN 0.168 nan 8.190 nan 0.000 0.457 152 R N 3.471 124.025 120.500 0.091 0.000 2.502 152 R HA 0.472 4.812 4.340 -0.000 0.000 0.298 152 R C -1.042 175.360 176.300 0.171 0.000 1.018 152 R CA -0.613 55.567 56.100 0.133 0.000 0.899 152 R CB 1.270 31.643 30.300 0.122 0.000 1.181 152 R HN 0.711 nan 8.270 nan 0.000 0.444 153 K N 1.626 122.164 120.400 0.229 0.000 2.164 153 K HA 0.363 4.683 4.320 -0.000 0.000 0.258 153 K C -0.882 175.933 176.600 0.359 0.000 0.951 153 K CA -0.660 55.797 56.287 0.284 0.000 0.844 153 K CB 2.094 34.791 32.500 0.329 0.000 1.099 153 K HN 0.553 nan 8.250 nan 0.000 0.435 154 S N 3.190 119.005 115.700 0.192 0.000 2.672 154 S HA 0.381 4.851 4.470 -0.000 0.000 0.291 154 S C -1.310 173.094 174.600 -0.327 0.000 1.145 154 S CA -0.946 57.206 58.200 -0.081 0.000 1.013 154 S CB 0.811 63.939 63.200 -0.119 0.000 1.017 154 S HN 0.478 nan 8.310 nan 0.000 0.487 155 L N 4.437 125.293 121.223 -0.610 0.000 2.275 155 L HA 0.796 5.136 4.340 -0.000 0.000 0.288 155 L C -0.128 176.423 176.870 -0.533 0.000 1.046 155 L CA 0.276 54.694 54.840 -0.705 0.000 0.805 155 L CB 1.723 43.062 42.059 -1.201 0.000 1.193 155 L HN 0.909 nan 8.230 nan 0.000 0.426 156 S N 5.768 121.249 115.700 -0.364 0.000 2.500 156 S HA 0.759 5.229 4.470 -0.000 0.000 0.301 156 S C -0.669 173.834 174.600 -0.162 0.000 1.092 156 S CA -0.740 57.284 58.200 -0.293 0.000 1.030 156 S CB 1.151 64.227 63.200 -0.207 0.000 1.031 156 S HN 0.532 nan 8.310 nan 0.000 0.483 157 I N 2.717 123.186 120.570 -0.168 0.000 2.411 157 I HA 0.453 4.622 4.170 -0.000 0.000 0.284 157 I C -0.517 175.597 176.117 -0.006 0.000 1.012 157 I CA -0.590 60.668 61.300 -0.069 0.000 1.119 157 I CB 1.715 39.645 38.000 -0.118 0.000 1.261 157 I HN 0.600 nan 8.210 nan 0.000 0.448 158 K N 6.786 127.253 120.400 0.111 0.000 2.371 158 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 158 K C -2.786 173.924 176.600 0.183 0.000 0.934 158 K CA -1.909 54.462 56.287 0.141 0.000 0.798 158 K CB 2.255 34.825 32.500 0.117 0.000 1.204 158 K HN 0.154 nan 8.250 nan 0.000 0.427 159 P HA 0.001 nan 4.420 nan 0.000 0.271 159 P C -1.122 176.126 177.300 -0.087 0.000 1.216 159 P CA -0.397 62.557 63.100 -0.243 0.000 0.776 159 P CB 0.311 31.874 31.700 -0.228 0.000 0.881 160 N N 1.008 119.585 118.700 -0.205 0.000 2.445 160 N HA 0.329 5.069 4.740 -0.000 0.000 0.264 160 N C 1.208 176.704 175.510 -0.024 0.000 1.227 160 N CA -0.502 52.555 53.050 0.012 0.000 0.963 160 N CB -0.027 38.342 38.487 -0.197 0.000 1.188 160 N HN 0.264 nan 8.380 nan 0.000 0.491 161 A N 0.464 123.316 122.820 0.052 0.000 1.903 161 A HA -0.288 4.031 4.320 -0.000 0.000 0.219 161 A C 1.409 178.971 177.584 -0.036 0.000 1.191 161 A CA 2.087 54.128 52.037 0.007 0.000 0.638 161 A CB -1.050 17.965 19.000 0.025 0.000 0.823 161 A HN 0.868 nan 8.150 nan 0.000 0.451 162 D N -1.319 119.051 120.400 -0.048 0.000 2.264 162 D HA 0.095 4.735 4.640 -0.000 0.000 0.208 162 D C 1.470 177.709 176.300 -0.103 0.000 0.966 162 D CA 1.250 55.211 54.000 -0.066 0.000 0.864 162 D CB -0.636 40.126 40.800 -0.064 0.000 0.933 162 D HN 0.880 nan 8.370 nan 0.000 0.499 163 G N 0.841 109.548 108.800 -0.155 0.000 2.148 163 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.254 163 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.254 163 G C 0.993 175.749 174.900 -0.240 0.000 0.981 163 G CA 0.858 45.829 45.100 -0.215 0.000 0.670 163 G HN 0.515 nan 8.290 nan 0.000 0.528 164 S N -0.590 114.982 115.700 -0.214 0.000 2.650 164 S HA 0.548 5.018 4.470 -0.000 0.000 0.219 164 S C 1.392 175.847 174.600 -0.242 0.000 0.960 164 S CA 1.036 59.126 58.200 -0.182 0.000 0.925 164 S CB 0.461 63.584 63.200 -0.128 0.000 0.775 164 S HN 2.278 nan 8.310 nan 0.000 0.525 165 G N -0.264 108.290 108.800 -0.410 0.000 2.491 165 G HA2 0.366 4.326 3.960 -0.000 0.000 0.183 165 G HA3 0.366 4.326 3.960 -0.000 0.000 0.183 165 G C -1.939 172.441 174.900 -0.866 0.000 1.221 165 G CA -0.784 44.021 45.100 -0.492 0.000 0.996 165 G HN 0.260 nan 8.290 nan 0.000 0.474 166 Y N -1.145 118.893 120.300 -0.436 0.000 2.615 166 Y HA 0.741 5.291 4.550 -0.000 0.000 0.341 166 Y C -0.750 174.852 175.900 -0.497 0.000 1.089 166 Y CA -0.960 56.885 58.100 -0.424 0.000 1.049 166 Y CB 1.763 39.958 38.460 -0.441 0.000 1.296 166 Y HN 0.456 nan 8.280 nan 0.000 0.470 167 F N 2.391 122.389 119.950 0.081 0.000 2.415 167 F HA 0.555 5.082 4.527 -0.000 0.000 0.348 167 F C -0.185 175.655 175.800 0.067 0.000 1.119 167 F CA -0.620 57.415 58.000 0.059 0.000 1.069 167 F CB 0.917 39.929 39.000 0.020 0.000 1.124 167 F HN 0.108 nan 8.300 nan 0.000 0.472 168 I N 3.686 124.410 120.570 0.256 0.000 2.330 168 I HA 0.310 4.480 4.170 -0.000 0.000 0.286 168 I C -0.582 175.692 176.117 0.261 0.000 1.025 168 I CA -0.369 61.070 61.300 0.231 0.000 1.197 168 I CB 0.974 39.128 38.000 0.256 0.000 1.358 168 I HN 0.548 nan 8.210 nan 0.000 0.467 169 S N 6.654 122.398 115.700 0.074 0.000 2.513 169 S HA 0.736 5.206 4.470 -0.000 0.000 0.299 169 S C -0.849 173.531 174.600 -0.365 0.000 1.087 169 S CA -0.834 57.312 58.200 -0.089 0.000 1.012 169 S CB 2.709 65.870 63.200 -0.065 0.000 1.044 169 S HN 0.416 nan 8.310 nan 0.000 0.485 170 L N 1.816 122.655 121.223 -0.640 0.000 2.322 170 L HA 0.782 5.121 4.340 -0.000 0.000 0.281 170 L C -0.313 176.396 176.870 -0.269 0.000 1.014 170 L CA -0.035 54.438 54.840 -0.612 0.000 0.815 170 L CB 1.925 43.350 42.059 -1.057 0.000 1.247 170 L HN 0.882 nan 8.230 nan 0.000 0.421 171 S N 3.706 119.308 115.700 -0.162 0.000 2.500 171 S HA 0.872 5.342 4.470 -0.000 0.000 0.301 171 S C -1.358 173.245 174.600 0.007 0.000 1.092 171 S CA -0.501 57.645 58.200 -0.091 0.000 1.030 171 S CB 1.238 64.398 63.200 -0.068 0.000 1.031 171 S HN 0.446 nan 8.310 nan 0.000 0.483 172 V N 4.976 124.895 119.914 0.007 0.000 2.525 172 V HA 0.497 4.617 4.120 -0.000 0.000 0.299 172 V C -0.783 175.332 176.094 0.036 0.000 1.034 172 V CA -0.728 61.611 62.300 0.064 0.000 0.863 172 V CB 1.718 33.607 31.823 0.111 0.000 0.999 172 V HN 0.703 nan 8.190 nan 0.000 0.423 173 V N 4.338 124.284 119.914 0.053 0.000 2.334 173 V HA 0.440 4.560 4.120 -0.000 0.000 0.281 173 V C -0.045 176.074 176.094 0.042 0.000 1.016 173 V CA -0.510 61.812 62.300 0.037 0.000 0.832 173 V CB 1.571 33.417 31.823 0.039 0.000 0.999 173 V HN 0.838 nan 8.190 nan 0.000 0.439 174 N N 4.507 123.226 118.700 0.032 0.000 2.546 174 N HA 0.238 4.978 4.740 -0.000 0.000 0.238 174 N C 0.703 176.226 175.510 0.022 0.000 0.984 174 N CA -0.222 52.847 53.050 0.031 0.000 0.935 174 N CB 1.070 39.576 38.487 0.033 0.000 1.122 174 N HN 0.493 nan 8.380 nan 0.000 0.510 175 N N 2.583 121.296 118.700 0.022 0.000 2.459 175 N HA -0.060 4.680 4.740 -0.000 0.000 0.181 175 N C 0.503 176.021 175.510 0.013 0.000 1.046 175 N CA 0.509 53.569 53.050 0.016 0.000 0.904 175 N CB 0.279 38.775 38.487 0.015 0.000 0.964 175 N HN 0.528 nan 8.380 nan 0.000 0.444 176 N N 0.714 119.423 118.700 0.015 0.000 2.148 176 N HA 0.039 4.779 4.740 -0.000 0.000 0.186 176 N C 1.625 177.143 175.510 0.013 0.000 1.031 176 N CA 0.644 53.701 53.050 0.013 0.000 0.848 176 N CB -0.288 38.208 38.487 0.014 0.000 1.005 176 N HN 0.240 nan 8.380 nan 0.000 0.427 177 L N -0.068 121.164 121.223 0.015 0.000 2.558 177 L HA 0.195 4.535 4.340 -0.000 0.000 0.225 177 L C -0.106 176.771 176.870 0.013 0.000 1.128 177 L CA -0.031 54.818 54.840 0.015 0.000 0.868 177 L CB -0.101 41.970 42.059 0.019 0.000 1.006 177 L HN -0.033 nan 8.230 nan 0.000 0.454 178 K N 1.296 121.703 120.400 0.012 0.000 3.125 178 K HA -0.136 4.184 4.320 -0.000 0.000 0.268 178 K C 0.035 176.639 176.600 0.006 0.000 1.078 178 K CA 1.009 57.300 56.287 0.008 0.000 0.775 178 K CB -2.071 30.432 32.500 0.006 0.000 1.253 178 K HN 0.605 nan 8.250 nan 0.000 0.486 179 T N -2.385 112.173 114.554 0.008 0.000 2.924 179 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 179 T C -0.492 174.204 174.700 -0.006 0.000 1.045 179 T CA -0.995 61.106 62.100 0.002 0.000 1.015 179 T CB 2.286 71.160 68.868 0.010 0.000 1.103 179 T HN 0.111 nan 8.240 nan 0.000 0.496 180 N N 1.276 119.961 118.700 -0.025 0.000 2.577 180 N HA 0.245 4.985 4.740 -0.000 0.000 0.275 180 N C -1.864 173.590 175.510 -0.093 0.000 1.091 180 N CA -0.348 52.676 53.050 -0.044 0.000 0.843 180 N CB 1.289 39.753 38.487 -0.039 0.000 1.295 180 N HN 0.622 nan 8.380 nan 0.000 0.530 181 D N 1.444 121.769 120.400 -0.124 0.000 2.181 181 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 181 D C -0.202 175.861 176.300 -0.396 0.000 1.020 181 D CA -0.174 53.655 54.000 -0.284 0.000 0.891 181 D CB 2.108 42.762 40.800 -0.243 0.000 1.187 181 D HN 0.482 nan 8.370 nan 0.000 0.443 182 R N 2.047 122.158 120.500 -0.648 0.000 2.585 182 R HA 0.266 4.606 4.340 -0.000 0.000 0.288 182 R C -1.825 174.103 176.300 -0.620 0.000 1.194 182 R CA -0.522 55.265 56.100 -0.521 0.000 1.006 182 R CB 0.157 30.297 30.300 -0.266 0.000 1.229 182 R HN 0.154 nan 8.270 nan 0.000 0.412 183 F N 2.209 122.095 119.950 -0.107 0.000 2.427 183 F HA 0.480 5.007 4.527 -0.000 0.000 0.346 183 F C 0.176 175.947 175.800 -0.049 0.000 1.120 183 F CA -0.750 57.230 58.000 -0.032 0.000 1.033 183 F CB 2.429 41.468 39.000 0.065 0.000 1.126 183 F HN 0.217 nan 8.300 nan 0.000 0.462 184 T N 3.059 117.727 114.554 0.191 0.000 2.829 184 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 184 T C -0.790 174.061 174.700 0.252 0.000 0.999 184 T CA -0.686 61.525 62.100 0.186 0.000 0.983 184 T CB 1.835 70.761 68.868 0.095 0.000 0.968 184 T HN 0.308 nan 8.240 nan 0.000 0.446 185 V N 5.046 125.133 119.914 0.288 0.000 2.483 185 V HA 0.421 4.541 4.120 -0.000 0.000 0.297 185 V C -2.512 173.698 176.094 0.193 0.000 1.027 185 V CA -2.327 60.095 62.300 0.203 0.000 0.855 185 V CB 1.692 33.583 31.823 0.114 0.000 0.995 185 V HN 0.668 nan 8.190 nan 0.000 0.424 186 P HA 0.354 nan 4.420 nan 0.000 0.275 186 P C -0.936 176.343 177.300 -0.034 0.000 1.227 186 P CA -0.164 62.925 63.100 -0.019 0.000 0.781 186 P CB 1.057 32.745 31.700 -0.020 0.000 0.906 187 V N 2.506 122.376 119.914 -0.073 0.000 2.577 187 V HA 0.329 4.449 4.120 -0.000 0.000 0.303 187 V C 0.604 176.709 176.094 0.017 0.000 1.042 187 V CA -0.508 61.811 62.300 0.032 0.000 0.872 187 V CB 1.822 33.733 31.823 0.147 0.000 0.998 187 V HN 0.681 nan 8.190 nan 0.000 0.423 188 T N 1.064 115.640 114.554 0.037 0.000 2.754 188 T HA 0.144 4.494 4.350 -0.000 0.000 0.286 188 T C 1.325 176.077 174.700 0.087 0.000 0.997 188 T CA 0.399 62.508 62.100 0.015 0.000 0.982 188 T CB 0.958 69.836 68.868 0.016 0.000 1.027 188 T HN 0.595 nan 8.240 nan 0.000 0.529 189 T N 1.043 115.624 114.554 0.045 0.000 2.708 189 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 189 T C 2.444 177.221 174.700 0.129 0.000 1.037 189 T CA 1.346 63.506 62.100 0.099 0.000 1.146 189 T CB -0.963 67.925 68.868 0.033 0.000 0.865 189 T HN 0.781 nan 8.240 nan 0.000 0.435 190 A N 1.683 124.549 122.820 0.077 0.000 1.908 190 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 190 A C 2.211 179.842 177.584 0.078 0.000 1.181 190 A CA 1.914 53.988 52.037 0.062 0.000 0.627 190 A CB -0.631 18.397 19.000 0.046 0.000 0.818 190 A HN 0.599 nan 8.150 nan 0.000 0.445 191 E N -1.691 118.585 120.200 0.126 0.000 2.072 191 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 191 E C 1.741 178.421 176.600 0.134 0.000 0.985 191 E CA 1.193 57.702 56.400 0.182 0.000 0.801 191 E CB -0.246 29.578 29.700 0.207 0.000 0.750 191 E HN 0.663 nan 8.360 nan 0.000 0.452 192 F N 1.168 121.123 119.950 0.008 0.000 2.293 192 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 192 F C 2.118 177.845 175.800 -0.121 0.000 1.086 192 F CA 1.008 58.968 58.000 -0.067 0.000 1.375 192 F CB -0.108 38.906 39.000 0.024 0.000 1.045 192 F HN -0.053 nan 8.300 nan 0.000 0.516 193 A N -0.509 122.322 122.820 0.019 0.000 1.933 193 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 193 A C 2.298 179.752 177.584 -0.216 0.000 1.175 193 A CA 1.834 53.822 52.037 -0.081 0.000 0.628 193 A CB -1.248 17.747 19.000 -0.010 0.000 0.814 193 A HN 0.218 nan 8.150 nan 0.000 0.444 194 V N 0.157 119.923 119.914 -0.246 0.000 2.261 194 V HA -0.351 3.769 4.120 -0.000 0.000 0.246 194 V C 2.662 178.441 176.094 -0.524 0.000 1.047 194 V CA 2.368 64.424 62.300 -0.408 0.000 1.015 194 V CB -0.853 30.601 31.823 -0.615 0.000 0.642 194 V HN 0.598 nan 8.190 nan 0.000 0.446 195 M N -0.574 118.648 119.600 -0.629 0.000 2.082 195 M HA -0.241 4.238 4.480 -0.000 0.000 0.258 195 M C 2.440 178.139 176.300 -1.001 0.000 1.069 195 M CA 2.091 56.824 55.300 -0.946 0.000 1.102 195 M CB -0.687 31.189 32.600 -1.207 0.000 1.336 195 M HN 0.187 nan 8.290 nan 0.000 0.404 196 R N 0.192 120.183 120.500 -0.848 0.000 2.097 196 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 196 R C 2.106 178.260 176.300 -0.243 0.000 1.135 196 R CA 2.516 58.288 56.100 -0.545 0.000 0.934 196 R CB -0.532 29.528 30.300 -0.400 0.000 0.846 196 R HN 0.362 nan 8.270 nan 0.000 0.431 197 T N 0.591 115.026 114.554 -0.199 0.000 2.652 197 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 197 T C 1.858 176.558 174.700 -0.000 0.000 1.039 197 T CA 1.492 63.543 62.100 -0.082 0.000 1.153 197 T CB -0.412 68.394 68.868 -0.104 0.000 0.863 197 T HN 0.485 nan 8.240 nan 0.000 0.428 198 A N 1.056 123.849 122.820 -0.046 0.000 1.933 198 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 198 A C 1.979 179.759 177.584 0.326 0.000 1.175 198 A CA 1.306 53.397 52.037 0.090 0.000 0.628 198 A CB -0.886 18.119 19.000 0.009 0.000 0.814 198 A HN 0.408 nan 8.150 nan 0.000 0.444 199 F N 0.764 120.683 119.950 -0.051 0.000 2.146 199 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 199 F C 2.810 178.609 175.800 -0.001 0.000 1.096 199 F CA 0.918 58.898 58.000 -0.033 0.000 1.275 199 F CB -1.114 37.834 39.000 -0.087 0.000 1.008 199 F HN 0.151 nan 8.300 nan 0.000 0.480 200 S N 0.241 116.062 115.700 0.203 0.000 2.359 200 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 200 S C 1.953 176.639 174.600 0.144 0.000 1.035 200 S CA 1.331 59.605 58.200 0.124 0.000 1.018 200 S CB -0.911 62.341 63.200 0.087 0.000 0.876 200 S HN 0.399 nan 8.310 nan 0.000 0.448 201 F N 2.489 122.467 119.950 0.047 0.000 2.134 201 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 201 F C 2.237 178.088 175.800 0.086 0.000 1.097 201 F CA 1.175 59.208 58.000 0.055 0.000 1.264 201 F CB -0.546 38.459 39.000 0.008 0.000 1.001 201 F HN 0.176 nan 8.300 nan 0.000 0.479 202 A N 0.107 122.975 122.820 0.079 0.000 2.016 202 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 202 A C 2.018 179.588 177.584 -0.023 0.000 1.162 202 A CA 1.109 53.119 52.037 -0.046 0.000 0.662 202 A CB -1.056 17.947 19.000 0.004 0.000 0.812 202 A HN 0.496 nan 8.150 nan 0.000 0.450 203 L N 0.711 121.921 121.223 -0.020 0.000 2.013 203 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 203 L C -0.795 176.025 176.870 -0.084 0.000 1.073 203 L CA 2.578 57.383 54.840 -0.059 0.000 0.753 203 L CB -1.164 40.858 42.059 -0.061 0.000 0.890 203 L HN 0.178 nan 8.230 nan 0.000 0.432 204 P HA -0.128 nan 4.420 nan 0.000 0.217 204 P C 1.061 178.333 177.300 -0.048 0.000 1.150 204 P CA 1.657 64.698 63.100 -0.097 0.000 0.832 204 P CB -0.131 31.515 31.700 -0.089 0.000 0.787 205 H N -0.287 118.726 119.070 -0.095 0.000 2.326 205 H HA -0.055 4.501 4.556 -0.000 0.000 0.301 205 H C 1.904 177.231 175.328 -0.001 0.000 1.081 205 H CA 1.472 57.490 56.048 -0.050 0.000 1.334 205 H CB -1.288 28.400 29.762 -0.124 0.000 1.385 205 H HN 0.177 nan 8.280 nan 0.000 0.504 206 I N -2.087 118.531 120.570 0.080 0.000 2.916 206 I HA -0.113 4.057 4.170 -0.000 0.000 0.267 206 I C 1.583 177.701 176.117 0.003 0.000 1.263 206 I CA 1.435 62.746 61.300 0.019 0.000 1.471 206 I CB -0.237 37.738 38.000 -0.041 0.000 1.089 206 I HN 0.138 nan 8.210 nan 0.000 0.468 207 M N 0.895 120.502 119.600 0.011 0.000 2.509 207 M HA 0.263 4.743 4.480 -0.000 0.000 0.250 207 M C 1.557 177.995 176.300 0.230 0.000 1.132 207 M CA 0.987 56.301 55.300 0.024 0.000 1.080 207 M CB 0.419 32.907 32.600 -0.187 0.000 1.408 207 M HN 0.591 nan 8.290 nan 0.000 0.484 208 G N -0.854 108.098 108.800 0.254 0.000 2.176 208 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 208 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 208 G C 0.186 175.283 174.900 0.328 0.000 0.979 208 G CA 0.011 45.339 45.100 0.379 0.000 0.641 208 G HN 0.514 nan 8.290 nan 0.000 0.530 209 W N 1.857 123.192 121.300 0.058 0.000 2.800 209 W HA 0.191 4.851 4.660 -0.000 0.000 0.249 209 W C 2.001 178.527 176.519 0.013 0.000 1.294 209 W CA 0.930 58.393 57.345 0.197 0.000 1.402 209 W CB -0.062 29.517 29.460 0.198 0.000 1.126 209 W HN 0.527 nan 8.180 nan 0.000 0.652 210 D N -0.605 119.778 120.400 -0.029 0.000 2.371 210 D HA -0.120 4.520 4.640 -0.000 0.000 0.221 210 D C 1.720 177.916 176.300 -0.172 0.000 0.986 210 D CA 0.685 54.541 54.000 -0.240 0.000 0.899 210 D CB -0.239 40.200 40.800 -0.602 0.000 0.902 210 D HN 0.075 nan 8.370 nan 0.000 0.530 211 R N -0.078 120.274 120.500 -0.246 0.000 2.161 211 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 211 R C 0.436 176.512 176.300 -0.373 0.000 1.055 211 R CA -0.014 55.856 56.100 -0.382 0.000 0.996 211 R CB -0.644 29.309 30.300 -0.578 0.000 0.901 211 R HN 0.265 nan 8.270 nan 0.000 0.456 212 F N 2.120 121.988 119.950 -0.137 0.000 2.613 212 F HA 0.070 4.597 4.527 -0.000 0.000 0.341 212 F C 0.181 175.917 175.800 -0.107 0.000 1.288 212 F CA 0.317 58.225 58.000 -0.152 0.000 1.103 212 F CB 0.030 38.890 39.000 -0.234 0.000 1.423 212 F HN -0.299 nan 8.300 nan 0.000 0.651 213 T N 1.484 116.055 114.554 0.028 0.000 2.916 213 T HA 0.229 4.579 4.350 -0.000 0.000 0.298 213 T C -0.332 174.369 174.700 0.002 0.000 1.031 213 T CA -1.148 60.958 62.100 0.010 0.000 0.993 213 T CB 1.215 70.071 68.868 -0.021 0.000 1.045 213 T HN 0.124 nan 8.240 nan 0.000 0.454 214 N N 3.372 122.076 118.700 0.007 0.000 2.466 214 N HA 0.347 5.087 4.740 -0.000 0.000 0.263 214 N C 0.436 175.943 175.510 -0.005 0.000 1.178 214 N CA 0.102 53.152 53.050 0.000 0.000 0.983 214 N CB -0.012 38.476 38.487 0.002 0.000 1.331 214 N HN 0.627 nan 8.380 nan 0.000 0.500 215 R N 0.000 120.493 120.500 -0.012 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 215 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535