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 1ap6_1_B DATA FIRST_RESID 1 DATA SEQUENCE KHSLPDLPYD YGALEPHINA QIMQLHHSKH HAAFVNNLNV TEEKYQEALA DATA SEQUENCE KGDVTAQIAL QPALKFNGGG HINHSIFWTN LSPNGGGEPK GELLEAIKRD DATA SEQUENCE FGSFDKFKEK LTAASVGVQG SGWGWLGFNK ERGHLQIAAC PNQDPLQGTT DATA SEQUENCE GLIPLLGIDV WEHAYYLQYK NVRPDYLKAI WNVINWENVT ERYMACKK 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.336 176.600 -0.441 0.000 0.988 1 K CA 0.000 56.172 56.287 -0.192 0.000 0.838 1 K CB 0.000 32.446 32.500 -0.090 0.000 1.064 2 H N -0.647 118.401 119.070 -0.036 0.000 2.894 2 H HA 0.453 5.009 4.556 0.000 0.000 0.367 2 H C -1.350 173.928 175.328 -0.084 0.000 1.144 2 H CA -0.513 55.498 56.048 -0.063 0.000 1.180 2 H CB 2.238 31.885 29.762 -0.193 0.000 1.758 2 H HN 0.352 nan 8.280 nan 0.000 0.541 3 S N 1.416 117.167 115.700 0.084 0.000 2.568 3 S HA 0.315 4.785 4.470 -0.000 0.000 0.293 3 S C -1.086 173.557 174.600 0.072 0.000 1.089 3 S CA -0.800 57.425 58.200 0.041 0.000 0.945 3 S CB 1.806 65.032 63.200 0.042 0.000 1.077 3 S HN 0.463 nan 8.310 nan 0.000 0.485 4 L N 5.219 126.431 121.223 -0.018 0.000 2.433 4 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 4 L C -2.116 174.774 176.870 0.034 0.000 1.128 4 L CA -1.163 53.619 54.840 -0.097 0.000 0.875 4 L CB -0.164 41.761 42.059 -0.223 0.000 1.171 4 L HN 0.352 nan 8.230 nan 0.000 0.463 5 P HA 0.132 nan 4.420 nan 0.000 0.275 5 P C -1.046 176.368 177.300 0.191 0.000 1.228 5 P CA -0.406 62.805 63.100 0.185 0.000 0.786 5 P CB 0.710 32.572 31.700 0.269 0.000 0.927 6 D N 1.456 121.898 120.400 0.069 0.000 2.382 6 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 6 D C 0.297 176.465 176.300 -0.219 0.000 1.120 6 D CA -0.006 53.967 54.000 -0.045 0.000 0.890 6 D CB 0.557 41.312 40.800 -0.074 0.000 1.201 6 D HN 0.185 nan 8.370 nan 0.000 0.433 7 L N 4.518 125.412 121.223 -0.548 0.000 2.416 7 L HA 0.146 4.486 4.340 -0.000 0.000 0.272 7 L C -1.235 175.248 176.870 -0.644 0.000 1.161 7 L CA -0.873 53.477 54.840 -0.817 0.000 0.845 7 L CB 0.600 41.967 42.059 -1.153 0.000 1.119 7 L HN 0.299 nan 8.230 nan 0.000 0.464 8 P HA 0.022 nan 4.420 nan 0.000 0.253 8 P C -1.422 175.738 177.300 -0.232 0.000 1.281 8 P CA 0.481 63.381 63.100 -0.333 0.000 0.792 8 P CB -0.181 31.449 31.700 -0.116 0.000 1.193 9 Y N -2.106 118.103 120.300 -0.152 0.000 2.689 9 Y HA 0.465 5.015 4.550 0.000 0.000 0.333 9 Y C -0.498 175.268 175.900 -0.224 0.000 1.208 9 Y CA -2.136 55.881 58.100 -0.138 0.000 1.055 9 Y CB -0.027 38.383 38.460 -0.084 0.000 1.304 9 Y HN -0.263 nan 8.280 nan 0.000 0.455 10 D N 0.047 120.453 120.400 0.011 0.000 2.329 10 D HA 0.027 4.667 4.640 -0.000 0.000 0.246 10 D C 0.247 176.549 176.300 0.003 0.000 1.111 10 D CA -0.353 53.558 54.000 -0.148 0.000 0.941 10 D CB 0.919 41.656 40.800 -0.106 0.000 1.169 10 D HN 0.677 nan 8.370 nan 0.000 0.441 11 Y N 0.817 121.124 120.300 0.012 0.000 2.228 11 Y HA -0.048 4.502 4.550 0.000 0.000 0.285 11 Y C 2.579 178.519 175.900 0.067 0.000 1.178 11 Y CA 1.643 59.762 58.100 0.032 0.000 1.202 11 Y CB -0.712 37.752 38.460 0.006 0.000 0.974 11 Y HN 0.664 nan 8.280 nan 0.000 0.527 12 G N -1.498 107.416 108.800 0.190 0.000 3.141 12 G HA2 0.232 4.192 3.960 -0.000 0.000 0.218 12 G HA3 0.232 4.192 3.960 -0.000 0.000 0.218 12 G C 1.643 176.590 174.900 0.079 0.000 1.170 12 G CA 0.401 45.573 45.100 0.120 0.000 0.769 12 G HN 0.411 nan 8.290 nan 0.000 0.546 13 A N 0.367 123.237 122.820 0.084 0.000 2.121 13 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 13 A C 1.883 179.447 177.584 -0.033 0.000 1.154 13 A CA 0.537 52.585 52.037 0.019 0.000 0.679 13 A CB -0.138 18.874 19.000 0.021 0.000 0.795 13 A HN 0.377 nan 8.150 nan 0.000 0.458 14 L N -0.414 120.806 121.223 -0.003 0.000 2.700 14 L HA 0.191 4.531 4.340 -0.000 0.000 0.234 14 L C 0.216 177.134 176.870 0.080 0.000 1.156 14 L CA -0.277 54.576 54.840 0.022 0.000 0.946 14 L CB -0.092 41.975 42.059 0.014 0.000 1.216 14 L HN 0.316 nan 8.230 nan 0.000 0.493 15 E N 1.981 122.195 120.200 0.024 0.000 2.373 15 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 15 E C -1.296 175.191 176.600 -0.188 0.000 1.073 15 E CA -1.348 55.024 56.400 -0.047 0.000 0.894 15 E CB 0.893 30.580 29.700 -0.021 0.000 1.008 15 E HN -0.009 nan 8.360 nan 0.000 0.420 16 P HA -0.052 nan 4.420 nan 0.000 0.249 16 P C 0.329 177.509 177.300 -0.200 0.000 1.229 16 P CA 0.692 63.640 63.100 -0.254 0.000 0.788 16 P CB 0.341 31.909 31.700 -0.220 0.000 1.072 17 H N 0.793 119.932 119.070 0.115 0.000 2.293 17 H HA 0.100 4.656 4.556 -0.000 0.000 0.300 17 H C 1.104 176.592 175.328 0.266 0.000 1.082 17 H CA 0.903 57.058 56.048 0.178 0.000 1.308 17 H CB -0.055 29.772 29.762 0.109 0.000 1.375 17 H HN 0.227 nan 8.280 nan 0.000 0.495 18 I N 2.871 123.619 120.570 0.296 0.000 2.468 18 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 18 I C -0.294 175.934 176.117 0.185 0.000 1.039 18 I CA -1.039 60.445 61.300 0.306 0.000 1.074 18 I CB 1.731 39.939 38.000 0.346 0.000 1.228 18 I HN 0.120 nan 8.210 nan 0.000 0.436 19 N N 5.290 124.068 118.700 0.129 0.000 2.482 19 N HA 0.166 4.906 4.740 -0.000 0.000 0.260 19 N C 0.942 176.510 175.510 0.097 0.000 1.236 19 N CA 0.034 53.129 53.050 0.074 0.000 0.938 19 N CB 1.112 39.607 38.487 0.014 0.000 1.128 19 N HN 0.674 nan 8.380 nan 0.000 0.448 20 A N 1.038 123.908 122.820 0.082 0.000 1.948 20 A HA -0.297 4.023 4.320 -0.000 0.000 0.220 20 A C 2.069 179.680 177.584 0.045 0.000 1.177 20 A CA 1.966 54.062 52.037 0.098 0.000 0.636 20 A CB -1.079 17.980 19.000 0.097 0.000 0.815 20 A HN 0.902 nan 8.150 nan 0.000 0.449 21 Q N -0.496 119.320 119.800 0.027 0.000 2.084 21 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 21 Q C 1.974 177.978 176.000 0.007 0.000 0.978 21 Q CA 1.810 57.612 55.803 -0.001 0.000 0.844 21 Q CB -0.240 28.501 28.738 0.005 0.000 0.898 21 Q HN 0.738 nan 8.270 nan 0.000 0.426 22 I N 0.053 120.658 120.570 0.057 0.000 2.202 22 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 22 I C 2.323 178.540 176.117 0.165 0.000 1.091 22 I CA 0.762 62.125 61.300 0.105 0.000 1.368 22 I CB -0.238 37.846 38.000 0.142 0.000 1.058 22 I HN 0.349 nan 8.210 nan 0.000 0.410 23 M N -0.007 119.691 119.600 0.164 0.000 2.108 23 M HA -0.274 4.206 4.480 -0.000 0.000 0.261 23 M C 2.318 178.521 176.300 -0.162 0.000 1.066 23 M CA 1.792 57.189 55.300 0.161 0.000 1.107 23 M CB -1.331 31.411 32.600 0.237 0.000 1.356 23 M HN 0.340 nan 8.290 nan 0.000 0.406 24 Q N 0.342 119.847 119.800 -0.492 0.000 2.020 24 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 24 Q C 2.161 177.929 176.000 -0.386 0.000 0.982 24 Q CA 1.374 56.559 55.803 -1.031 0.000 0.838 24 Q CB -0.048 28.259 28.738 -0.719 0.000 0.899 24 Q HN 0.476 nan 8.270 nan 0.000 0.423 25 L N -0.601 120.551 121.223 -0.119 0.000 2.046 25 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 25 L C 2.542 179.559 176.870 0.245 0.000 1.077 25 L CA 1.608 56.471 54.840 0.039 0.000 0.747 25 L CB -0.586 41.524 42.059 0.085 0.000 0.896 25 L HN 0.453 nan 8.230 nan 0.000 0.432 26 H N -1.744 117.436 119.070 0.183 0.000 2.353 26 H HA -0.240 4.316 4.556 0.000 0.000 0.300 26 H C 2.341 177.929 175.328 0.433 0.000 1.090 26 H CA 1.703 57.944 56.048 0.323 0.000 1.327 26 H CB 0.350 30.427 29.762 0.525 0.000 1.383 26 H HN 0.351 nan 8.280 nan 0.000 0.508 27 H N -0.301 118.901 119.070 0.219 0.000 2.306 27 H HA -0.050 4.506 4.556 -0.000 0.000 0.307 27 H C 2.548 177.936 175.328 0.101 0.000 1.061 27 H CA 1.972 58.084 56.048 0.106 0.000 1.359 27 H CB -0.265 29.370 29.762 -0.211 0.000 1.407 27 H HN 0.259 nan 8.280 nan 0.000 0.517 28 S N -0.236 115.435 115.700 -0.049 0.000 2.423 28 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 28 S C 1.633 176.163 174.600 -0.118 0.000 1.014 28 S CA 0.744 58.875 58.200 -0.116 0.000 0.965 28 S CB 0.093 63.283 63.200 -0.017 0.000 0.785 28 S HN 0.283 nan 8.310 nan 0.000 0.495 29 K N 0.448 120.794 120.400 -0.090 0.000 2.267 29 K HA 0.251 4.571 4.320 -0.000 0.000 0.213 29 K C 2.160 178.607 176.600 -0.254 0.000 1.060 29 K CA 0.731 56.910 56.287 -0.180 0.000 0.935 29 K CB -0.941 31.421 32.500 -0.230 0.000 1.096 29 K HN 0.439 nan 8.250 nan 0.000 0.468 30 H N 0.435 119.396 119.070 -0.182 0.000 2.270 30 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 30 H C 2.267 177.377 175.328 -0.363 0.000 1.077 30 H CA 1.768 57.607 56.048 -0.348 0.000 1.294 30 H CB -0.153 29.404 29.762 -0.342 0.000 1.371 30 H HN 0.260 nan 8.280 nan 0.000 0.491 31 H N 1.115 120.147 119.070 -0.063 0.000 2.353 31 H HA -0.001 4.555 4.556 0.000 0.000 0.300 31 H C 2.204 177.546 175.328 0.023 0.000 1.090 31 H CA 1.387 57.471 56.048 0.061 0.000 1.327 31 H CB -0.331 29.600 29.762 0.281 0.000 1.383 31 H HN 0.344 nan 8.280 nan 0.000 0.508 32 A N 0.907 123.717 122.820 -0.016 0.000 1.908 32 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 32 A C 2.735 180.268 177.584 -0.085 0.000 1.181 32 A CA 2.106 54.075 52.037 -0.113 0.000 0.627 32 A CB -1.200 17.705 19.000 -0.158 0.000 0.818 32 A HN 0.560 nan 8.150 nan 0.000 0.445 33 A N -1.177 121.541 122.820 -0.171 0.000 1.933 33 A HA 0.021 4.341 4.320 -0.000 0.000 0.218 33 A C 1.898 179.406 177.584 -0.126 0.000 1.175 33 A CA 1.558 53.468 52.037 -0.210 0.000 0.628 33 A CB -0.699 18.084 19.000 -0.362 0.000 0.814 33 A HN 0.442 nan 8.150 nan 0.000 0.444 34 F N -0.209 119.741 119.950 -0.001 0.000 2.146 34 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 34 F C 2.647 178.431 175.800 -0.026 0.000 1.096 34 F CA 1.394 59.386 58.000 -0.013 0.000 1.275 34 F CB -0.960 38.039 39.000 -0.001 0.000 1.008 34 F HN 0.183 nan 8.300 nan 0.000 0.480 35 V N -0.163 119.842 119.914 0.152 0.000 2.427 35 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 35 V C 2.139 178.217 176.094 -0.026 0.000 1.051 35 V CA 2.096 64.356 62.300 -0.067 0.000 1.048 35 V CB -0.616 31.092 31.823 -0.193 0.000 0.666 35 V HN 0.232 nan 8.190 nan 0.000 0.456 36 N N 1.860 120.556 118.700 -0.006 0.000 2.058 36 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 36 N C 1.726 177.253 175.510 0.028 0.000 1.037 36 N CA 2.417 55.467 53.050 -0.000 0.000 0.848 36 N CB -0.913 37.564 38.487 -0.017 0.000 1.021 36 N HN 0.742 nan 8.380 nan 0.000 0.422 37 N N 0.218 118.950 118.700 0.052 0.000 2.331 37 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 37 N C 1.593 177.158 175.510 0.091 0.000 1.019 37 N CA 0.119 53.221 53.050 0.086 0.000 0.881 37 N CB 0.008 38.574 38.487 0.133 0.000 0.972 37 N HN 0.062 nan 8.380 nan 0.000 0.435 38 L N 1.375 122.637 121.223 0.065 0.000 2.056 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 38 L C 1.523 178.426 176.870 0.054 0.000 1.078 38 L CA 1.658 56.511 54.840 0.022 0.000 0.749 38 L CB -0.616 41.381 42.059 -0.103 0.000 0.901 38 L HN 0.096 nan 8.230 nan 0.000 0.433 39 N N -0.434 118.309 118.700 0.071 0.000 2.120 39 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 39 N C 1.893 177.453 175.510 0.084 0.000 1.024 39 N CA 1.726 54.839 53.050 0.105 0.000 0.852 39 N CB -0.490 38.041 38.487 0.073 0.000 1.003 39 N HN 0.289 nan 8.380 nan 0.000 0.424 40 V N 0.976 120.932 119.914 0.069 0.000 2.358 40 V HA -0.178 3.942 4.120 -0.000 0.000 0.246 40 V C 2.149 178.293 176.094 0.084 0.000 1.047 40 V CA 1.760 64.100 62.300 0.067 0.000 1.035 40 V CB -0.899 30.959 31.823 0.058 0.000 0.658 40 V HN 0.347 nan 8.190 nan 0.000 0.452 41 T N -0.687 113.926 114.554 0.098 0.000 2.746 41 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 41 T C 1.827 176.617 174.700 0.149 0.000 1.039 41 T CA 1.472 63.646 62.100 0.122 0.000 1.142 41 T CB -0.207 68.736 68.868 0.125 0.000 0.866 41 T HN 0.537 nan 8.240 nan 0.000 0.444 42 E N 0.485 120.762 120.200 0.128 0.000 2.110 42 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 42 E C 2.418 179.107 176.600 0.148 0.000 0.988 42 E CA 0.664 57.148 56.400 0.139 0.000 0.804 42 E CB -0.028 29.753 29.700 0.137 0.000 0.745 42 E HN 0.359 nan 8.360 nan 0.000 0.458 43 E N 1.391 121.659 120.200 0.113 0.000 2.072 43 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 43 E C 1.772 178.427 176.600 0.091 0.000 0.985 43 E CA 1.165 57.617 56.400 0.088 0.000 0.801 43 E CB 0.108 29.846 29.700 0.064 0.000 0.750 43 E HN 0.147 nan 8.360 nan 0.000 0.452 44 K N -0.645 119.814 120.400 0.097 0.000 2.097 44 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 44 K C 2.217 178.864 176.600 0.078 0.000 1.050 44 K CA 1.126 57.458 56.287 0.074 0.000 0.938 44 K CB -0.294 32.248 32.500 0.069 0.000 0.718 44 K HN 0.145 nan 8.250 nan 0.000 0.442 45 Y N 1.952 122.273 120.300 0.035 0.000 2.293 45 Y HA -0.239 4.311 4.550 -0.000 0.000 0.291 45 Y C 2.551 178.468 175.900 0.028 0.000 1.137 45 Y CA 1.533 59.653 58.100 0.033 0.000 1.202 45 Y CB -0.040 38.443 38.460 0.038 0.000 0.990 45 Y HN 0.073 nan 8.280 nan 0.000 0.537 46 Q N 0.423 120.356 119.800 0.223 0.000 2.084 46 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 46 Q C 2.381 178.418 176.000 0.061 0.000 0.978 46 Q CA 1.962 57.852 55.803 0.146 0.000 0.844 46 Q CB -0.357 28.445 28.738 0.107 0.000 0.898 46 Q HN 0.537 nan 8.270 nan 0.000 0.426 47 E N 0.009 120.229 120.200 0.034 0.000 2.038 47 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 47 E C 1.772 178.351 176.600 -0.034 0.000 1.000 47 E CA 1.526 57.927 56.400 0.002 0.000 0.803 47 E CB -0.334 29.367 29.700 0.002 0.000 0.750 47 E HN 0.426 nan 8.360 nan 0.000 0.448 48 A N 1.362 124.129 122.820 -0.089 0.000 1.908 48 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 48 A C 2.286 179.784 177.584 -0.143 0.000 1.181 48 A CA 1.601 53.544 52.037 -0.157 0.000 0.627 48 A CB -0.757 18.059 19.000 -0.306 0.000 0.818 48 A HN 0.371 nan 8.150 nan 0.000 0.445 49 L N -0.438 120.707 121.223 -0.129 0.000 2.093 49 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 49 L C 2.667 179.536 176.870 -0.003 0.000 1.085 49 L CA 1.958 56.775 54.840 -0.039 0.000 0.755 49 L CB -0.713 41.398 42.059 0.087 0.000 0.904 49 L HN 0.344 nan 8.230 nan 0.000 0.435 50 A N -0.918 121.904 122.820 0.003 0.000 1.969 50 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 50 A C 2.202 179.784 177.584 -0.004 0.000 1.169 50 A CA 1.657 53.698 52.037 0.007 0.000 0.635 50 A CB -0.401 18.606 19.000 0.011 0.000 0.810 50 A HN 0.491 nan 8.150 nan 0.000 0.445 51 K N -1.429 118.961 120.400 -0.017 0.000 2.404 51 K HA 0.239 4.559 4.320 -0.000 0.000 0.194 51 K C 0.967 177.553 176.600 -0.022 0.000 1.023 51 K CA 0.418 56.694 56.287 -0.019 0.000 1.094 51 K CB 0.057 32.542 32.500 -0.024 0.000 0.841 51 K HN 0.589 nan 8.250 nan 0.000 0.523 52 G N 2.692 111.477 108.800 -0.026 0.000 2.179 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 52 G C -0.373 174.505 174.900 -0.036 0.000 1.010 52 G CA 0.368 45.454 45.100 -0.024 0.000 0.736 52 G HN 0.380 nan 8.290 nan 0.000 0.513 53 D N 0.455 120.820 120.400 -0.057 0.000 2.416 53 D HA 0.375 5.015 4.640 -0.000 0.000 0.240 53 D C 1.680 177.931 176.300 -0.083 0.000 1.250 53 D CA 0.002 53.964 54.000 -0.063 0.000 0.967 53 D CB 0.705 41.463 40.800 -0.069 0.000 1.059 53 D HN 0.055 nan 8.370 nan 0.000 0.512 54 V N 3.227 123.109 119.914 -0.053 0.000 2.427 54 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 54 V C 2.444 178.513 176.094 -0.043 0.000 1.051 54 V CA 1.683 63.957 62.300 -0.043 0.000 1.048 54 V CB -0.544 31.270 31.823 -0.015 0.000 0.666 54 V HN 0.523 nan 8.190 nan 0.000 0.456 55 T N 0.481 115.013 114.554 -0.036 0.000 2.746 55 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 55 T C 2.063 176.739 174.700 -0.040 0.000 1.039 55 T CA 1.635 63.719 62.100 -0.027 0.000 1.142 55 T CB -0.357 68.499 68.868 -0.019 0.000 0.866 55 T HN 0.574 nan 8.240 nan 0.000 0.444 56 A N 1.156 123.935 122.820 -0.068 0.000 1.930 56 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 56 A C 2.260 179.757 177.584 -0.144 0.000 1.175 56 A CA 1.309 53.293 52.037 -0.089 0.000 0.627 56 A CB -0.538 18.402 19.000 -0.101 0.000 0.815 56 A HN 0.532 nan 8.150 nan 0.000 0.443 57 Q N -0.553 119.113 119.800 -0.223 0.000 2.084 57 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 57 Q C 1.967 177.962 176.000 -0.010 0.000 0.978 57 Q CA 1.521 57.118 55.803 -0.344 0.000 0.844 57 Q CB -0.275 28.262 28.738 -0.334 0.000 0.898 57 Q HN 0.736 nan 8.270 nan 0.000 0.426 58 I N 0.389 120.964 120.570 0.009 0.000 2.353 58 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 58 I C 2.302 178.452 176.117 0.055 0.000 1.119 58 I CA 0.740 62.073 61.300 0.054 0.000 1.417 58 I CB -0.272 37.748 38.000 0.034 0.000 1.078 58 I HN 0.141 nan 8.210 nan 0.000 0.421 59 A N 0.439 123.276 122.820 0.029 0.000 2.015 59 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 59 A C 2.040 179.661 177.584 0.061 0.000 1.163 59 A CA 1.195 53.253 52.037 0.034 0.000 0.646 59 A CB -0.383 18.626 19.000 0.014 0.000 0.806 59 A HN 0.293 nan 8.150 nan 0.000 0.448 60 L N -0.144 121.129 121.223 0.083 0.000 2.418 60 L HA -0.022 4.318 4.340 -0.000 0.000 0.218 60 L C 2.353 179.330 176.870 0.179 0.000 1.125 60 L CA 1.114 56.040 54.840 0.142 0.000 0.835 60 L CB -1.316 40.862 42.059 0.199 0.000 0.953 60 L HN 0.496 nan 8.230 nan 0.000 0.454 61 Q N 0.001 119.902 119.800 0.169 0.000 2.077 61 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 61 Q C -0.306 175.766 176.000 0.119 0.000 0.989 61 Q CA 2.118 58.008 55.803 0.145 0.000 0.853 61 Q CB -1.072 27.738 28.738 0.120 0.000 0.907 61 Q HN 0.404 nan 8.270 nan 0.000 0.418 62 P HA -0.149 nan 4.420 nan 0.000 0.216 62 P C 0.840 178.240 177.300 0.167 0.000 1.153 62 P CA 1.836 65.004 63.100 0.113 0.000 0.848 62 P CB -0.091 31.654 31.700 0.074 0.000 0.787 63 A N -0.797 122.120 122.820 0.163 0.000 1.898 63 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 63 A C 2.205 179.915 177.584 0.210 0.000 1.181 63 A CA 1.353 53.517 52.037 0.211 0.000 0.620 63 A CB -1.643 17.458 19.000 0.168 0.000 0.819 63 A HN 0.156 nan 8.150 nan 0.000 0.442 64 L N -0.404 120.909 121.223 0.151 0.000 2.056 64 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 64 L C 2.444 179.352 176.870 0.064 0.000 1.078 64 L CA 2.404 57.298 54.840 0.091 0.000 0.749 64 L CB -0.262 41.825 42.059 0.046 0.000 0.901 64 L HN 0.452 nan 8.230 nan 0.000 0.433 65 K N -1.229 119.225 120.400 0.091 0.000 2.057 65 K HA -0.237 4.083 4.320 -0.000 0.000 0.206 65 K C 2.101 178.762 176.600 0.103 0.000 1.050 65 K CA 1.740 58.069 56.287 0.070 0.000 0.935 65 K CB -0.343 32.209 32.500 0.086 0.000 0.715 65 K HN 0.281 nan 8.250 nan 0.000 0.439 66 F N 1.771 121.747 119.950 0.044 0.000 2.113 66 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 66 F C 1.379 177.176 175.800 -0.006 0.000 1.103 66 F CA 1.992 60.036 58.000 0.073 0.000 1.248 66 F CB -0.312 38.792 39.000 0.173 0.000 0.999 66 F HN 0.138 nan 8.300 nan 0.000 0.475 67 N N -0.437 118.282 118.700 0.032 0.000 2.250 67 N HA 0.018 4.758 4.740 -0.000 0.000 0.181 67 N C 2.059 177.482 175.510 -0.144 0.000 1.017 67 N CA 0.878 53.910 53.050 -0.030 0.000 0.866 67 N CB -0.602 37.998 38.487 0.188 0.000 0.985 67 N HN 0.387 nan 8.380 nan 0.000 0.429 68 G N 0.227 108.963 108.800 -0.107 0.000 2.402 68 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 68 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 68 G C 1.544 176.328 174.900 -0.194 0.000 1.162 68 G CA 0.813 45.833 45.100 -0.133 0.000 0.777 68 G HN 0.371 nan 8.290 nan 0.000 0.539 69 G N 0.785 109.441 108.800 -0.241 0.000 2.422 69 G HA2 0.073 4.033 3.960 -0.000 0.000 0.218 69 G HA3 0.073 4.033 3.960 -0.000 0.000 0.218 69 G C 1.765 176.362 174.900 -0.505 0.000 1.146 69 G CA 1.327 46.237 45.100 -0.316 0.000 0.769 69 G HN 0.572 nan 8.290 nan 0.000 0.547 70 G N -0.115 108.205 108.800 -0.799 0.000 2.422 70 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 70 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 70 G C 1.596 176.124 174.900 -0.619 0.000 1.146 70 G CA 1.421 45.711 45.100 -1.350 0.000 0.769 70 G HN 0.546 nan 8.290 nan 0.000 0.547 71 H N 0.731 119.549 119.070 -0.419 0.000 2.307 71 H HA 0.116 4.672 4.556 -0.000 0.000 0.303 71 H C 2.542 177.774 175.328 -0.161 0.000 1.073 71 H CA 1.350 57.336 56.048 -0.105 0.000 1.338 71 H CB -0.324 29.431 29.762 -0.012 0.000 1.389 71 H HN 0.295 nan 8.280 nan 0.000 0.503 72 I N 0.415 120.803 120.570 -0.303 0.000 2.118 72 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 72 I C 2.079 177.965 176.117 -0.384 0.000 1.070 72 I CA 1.556 62.650 61.300 -0.344 0.000 1.327 72 I CB -0.397 37.433 38.000 -0.284 0.000 1.034 72 I HN 0.353 nan 8.210 nan 0.000 0.405 73 N N 0.306 118.696 118.700 -0.517 0.000 2.069 73 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 73 N C 1.849 176.931 175.510 -0.714 0.000 1.031 73 N CA 1.736 54.323 53.050 -0.773 0.000 0.852 73 N CB -0.793 36.809 38.487 -1.474 0.000 1.018 73 N HN 0.498 nan 8.380 nan 0.000 0.423 74 H N -0.022 118.688 119.070 -0.600 0.000 2.423 74 H HA 0.153 4.709 4.556 -0.000 0.000 0.297 74 H C 2.104 176.955 175.328 -0.795 0.000 1.075 74 H CA 1.242 56.850 56.048 -0.734 0.000 1.342 74 H CB 0.060 29.267 29.762 -0.925 0.000 1.395 74 H HN 0.115 nan 8.280 nan 0.000 0.530 75 S N -0.115 115.394 115.700 -0.317 0.000 2.382 75 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 75 S C 2.104 176.687 174.600 -0.030 0.000 1.027 75 S CA 1.050 59.231 58.200 -0.032 0.000 0.991 75 S CB -0.082 63.054 63.200 -0.108 0.000 0.823 75 S HN 0.313 nan 8.310 nan 0.000 0.469 76 I N 0.146 120.670 120.570 -0.077 0.000 2.233 76 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 76 I C 2.096 178.259 176.117 0.078 0.000 1.093 76 I CA 0.895 62.219 61.300 0.039 0.000 1.380 76 I CB -0.357 37.714 38.000 0.118 0.000 1.067 76 I HN 0.197 nan 8.210 nan 0.000 0.413 77 F N 1.376 121.210 119.950 -0.193 0.000 2.087 77 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 77 F C 2.112 177.911 175.800 -0.002 0.000 1.100 77 F CA 1.548 59.439 58.000 -0.182 0.000 1.226 77 F CB -0.747 38.050 39.000 -0.338 0.000 0.983 77 F HN 0.069 nan 8.300 nan 0.000 0.479 78 W N 0.070 121.422 121.300 0.087 0.000 2.363 78 W HA -0.221 4.439 4.660 -0.000 0.000 0.296 78 W C 2.669 179.219 176.519 0.052 0.000 1.212 78 W CA 1.220 58.581 57.345 0.027 0.000 1.260 78 W CB -1.164 28.344 29.460 0.080 0.000 1.131 78 W HN 0.103 nan 8.180 nan 0.000 0.530 79 T N -2.723 111.980 114.554 0.248 0.000 2.995 79 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 79 T C 1.127 175.880 174.700 0.089 0.000 1.091 79 T CA 1.268 63.470 62.100 0.169 0.000 1.128 79 T CB -0.713 68.234 68.868 0.131 0.000 0.891 79 T HN 0.263 nan 8.240 nan 0.000 0.492 80 N N 0.370 119.084 118.700 0.023 0.000 2.494 80 N HA 0.220 4.960 4.740 -0.000 0.000 0.182 80 N C -0.160 175.251 175.510 -0.165 0.000 1.076 80 N CA 0.065 53.072 53.050 -0.071 0.000 0.908 80 N CB -0.031 38.418 38.487 -0.063 0.000 0.967 80 N HN 0.420 nan 8.380 nan 0.000 0.449 81 L N -0.423 120.725 121.223 -0.125 0.000 2.330 81 L HA 0.547 4.887 4.340 -0.000 0.000 0.271 81 L C -0.174 176.594 176.870 -0.169 0.000 1.013 81 L CA -0.653 54.075 54.840 -0.186 0.000 0.816 81 L CB 1.959 43.888 42.059 -0.217 0.000 1.287 81 L HN -0.203 nan 8.230 nan 0.000 0.435 82 S N 0.723 116.260 115.700 -0.272 0.000 2.542 82 S HA 0.412 4.883 4.470 -0.000 0.000 0.276 82 S C -2.373 172.076 174.600 -0.251 0.000 1.148 82 S CA -0.829 57.198 58.200 -0.288 0.000 0.886 82 S CB 1.977 65.119 63.200 -0.098 0.000 1.109 82 S HN 0.416 nan 8.310 nan 0.000 0.458 83 P HA 0.013 nan 4.420 nan 0.000 0.223 83 P C 0.374 177.647 177.300 -0.045 0.000 1.151 83 P CA 0.944 63.966 63.100 -0.129 0.000 0.787 83 P CB -0.060 31.575 31.700 -0.109 0.000 0.788 84 N N -0.271 118.405 118.700 -0.039 0.000 2.336 84 N HA 0.081 4.821 4.740 -0.000 0.000 0.189 84 N C 1.328 176.847 175.510 0.015 0.000 1.113 84 N CA 0.257 53.309 53.050 0.003 0.000 0.858 84 N CB -0.394 38.103 38.487 0.016 0.000 0.970 84 N HN 0.129 nan 8.380 nan 0.000 0.471 85 G N -0.762 108.029 108.800 -0.015 0.000 2.525 85 G HA2 0.483 4.443 3.960 -0.000 0.000 0.276 85 G HA3 0.483 4.443 3.960 -0.000 0.000 0.276 85 G C 0.536 175.471 174.900 0.058 0.000 1.388 85 G CA 0.223 45.323 45.100 0.001 0.000 1.050 85 G HN 0.406 nan 8.290 nan 0.000 0.520 86 G N -2.821 106.049 108.800 0.117 0.000 2.610 86 G HA2 0.503 4.463 3.960 -0.000 0.000 0.304 86 G HA3 0.503 4.463 3.960 -0.000 0.000 0.304 86 G C 0.879 175.985 174.900 0.344 0.000 1.309 86 G CA 0.434 45.662 45.100 0.212 0.000 0.906 86 G HN 2.779 nan 8.290 nan 0.000 0.521 87 G N -0.861 108.081 108.800 0.238 0.000 2.528 87 G HA2 0.172 4.132 3.960 -0.000 0.000 0.262 87 G HA3 0.172 4.132 3.960 -0.000 0.000 0.262 87 G C -0.061 174.794 174.900 -0.074 0.000 1.200 87 G CA 1.288 46.438 45.100 0.084 0.000 0.951 87 G HN 1.733 nan 8.290 nan 0.000 0.566 88 E N 1.007 120.942 120.200 -0.441 0.000 2.369 88 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 88 E C -2.528 173.451 176.600 -1.034 0.000 0.909 88 E CA -1.681 54.042 56.400 -1.128 0.000 0.775 88 E CB 2.729 31.739 29.700 -1.151 0.000 1.270 88 E HN 0.506 nan 8.360 nan 0.000 0.445 89 P HA 0.196 nan 4.420 nan 0.000 0.276 89 P C -0.969 176.086 177.300 -0.408 0.000 1.252 89 P CA -0.319 62.371 63.100 -0.684 0.000 0.802 89 P CB 1.213 32.514 31.700 -0.666 0.000 1.035 90 K N -0.419 119.857 120.400 -0.207 0.000 2.313 90 K HA 0.574 4.894 4.320 -0.000 0.000 0.235 90 K C 0.593 177.133 176.600 -0.101 0.000 1.035 90 K CA -0.394 55.805 56.287 -0.148 0.000 0.868 90 K CB 1.128 33.575 32.500 -0.089 0.000 1.232 90 K HN 0.770 nan 8.250 nan 0.000 0.459 91 G N 1.089 109.844 108.800 -0.075 0.000 2.574 91 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.286 91 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.286 91 G C 0.830 175.703 174.900 -0.046 0.000 1.212 91 G CA 0.691 45.766 45.100 -0.041 0.000 0.979 91 G HN 0.758 nan 8.290 nan 0.000 0.557 92 E N -0.503 119.697 120.200 -0.000 0.000 2.085 92 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 92 E C 2.688 179.212 176.600 -0.127 0.000 0.994 92 E CA 1.121 57.537 56.400 0.027 0.000 0.801 92 E CB -0.155 29.652 29.700 0.179 0.000 0.743 92 E HN 0.406 nan 8.360 nan 0.000 0.453 93 L N 0.773 121.845 121.223 -0.252 0.000 2.012 93 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 93 L C 2.563 179.229 176.870 -0.340 0.000 1.073 93 L CA 1.063 55.583 54.840 -0.533 0.000 0.748 93 L CB -0.263 41.609 42.059 -0.312 0.000 0.891 93 L HN 0.259 nan 8.230 nan 0.000 0.431 94 L N -0.030 121.046 121.223 -0.245 0.000 2.083 94 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 94 L C 2.509 179.300 176.870 -0.131 0.000 1.083 94 L CA 1.726 56.437 54.840 -0.215 0.000 0.752 94 L CB -0.675 41.244 42.059 -0.233 0.000 0.899 94 L HN 0.230 nan 8.230 nan 0.000 0.433 95 E N -0.039 120.099 120.200 -0.104 0.000 2.051 95 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 95 E C 2.180 178.758 176.600 -0.036 0.000 0.991 95 E CA 1.380 57.749 56.400 -0.050 0.000 0.799 95 E CB -0.412 29.276 29.700 -0.021 0.000 0.748 95 E HN 0.631 nan 8.360 nan 0.000 0.449 96 A N 1.155 123.938 122.820 -0.063 0.000 1.933 96 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 96 A C 2.279 179.854 177.584 -0.015 0.000 1.175 96 A CA 1.002 53.026 52.037 -0.021 0.000 0.628 96 A CB -0.574 18.391 19.000 -0.058 0.000 0.814 96 A HN 0.158 nan 8.150 nan 0.000 0.444 97 I N -0.955 119.592 120.570 -0.037 0.000 2.252 97 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 97 I C 2.483 178.686 176.117 0.144 0.000 1.102 97 I CA 1.525 62.875 61.300 0.083 0.000 1.385 97 I CB -0.237 37.700 38.000 -0.106 0.000 1.064 97 I HN 0.261 nan 8.210 nan 0.000 0.414 98 K N 0.424 120.856 120.400 0.054 0.000 2.057 98 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 98 K C 2.260 178.875 176.600 0.025 0.000 1.049 98 K CA 1.322 57.640 56.287 0.053 0.000 0.931 98 K CB -0.202 32.308 32.500 0.016 0.000 0.714 98 K HN 0.177 nan 8.250 nan 0.000 0.440 99 R N 0.954 121.450 120.500 -0.006 0.000 2.073 99 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 99 R C 1.146 177.383 176.300 -0.104 0.000 1.134 99 R CA 2.107 58.186 56.100 -0.034 0.000 0.952 99 R CB -0.090 30.201 30.300 -0.016 0.000 0.850 99 R HN 0.146 nan 8.270 nan 0.000 0.433 100 D N -0.756 119.524 120.400 -0.200 0.000 2.194 100 D HA -0.074 4.566 4.640 -0.000 0.000 0.204 100 D C 0.936 176.810 176.300 -0.709 0.000 0.964 100 D CA 1.072 54.760 54.000 -0.520 0.000 0.846 100 D CB 0.138 40.479 40.800 -0.765 0.000 0.962 100 D HN 0.284 nan 8.370 nan 0.000 0.490 101 F N -1.086 118.876 119.950 0.020 0.000 2.706 101 F HA 0.357 4.884 4.527 -0.000 0.000 0.313 101 F C 1.866 177.684 175.800 0.029 0.000 1.096 101 F CA 0.112 58.140 58.000 0.048 0.000 1.219 101 F CB 1.042 40.126 39.000 0.139 0.000 1.051 101 F HN 0.016 nan 8.300 nan 0.000 0.568 102 G N 0.549 109.418 108.800 0.116 0.000 2.527 102 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 102 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 102 G C 0.389 175.339 174.900 0.082 0.000 1.177 102 G CA 0.237 45.382 45.100 0.076 0.000 0.695 102 G HN 0.805 nan 8.290 nan 0.000 0.517 103 S N -1.680 114.096 115.700 0.127 0.000 2.703 103 S HA 0.631 5.101 4.470 -0.000 0.000 0.273 103 S C 0.279 174.985 174.600 0.178 0.000 1.178 103 S CA 0.410 58.680 58.200 0.117 0.000 0.838 103 S CB 0.797 64.041 63.200 0.074 0.000 1.178 103 S HN 1.286 nan 8.310 nan 0.000 0.494 104 F N 1.202 121.155 119.950 0.005 0.000 2.293 104 F HA 0.148 4.675 4.527 -0.000 0.000 0.297 104 F C 1.914 177.714 175.800 0.001 0.000 1.089 104 F CA 1.714 59.721 58.000 0.011 0.000 1.377 104 F CB -0.261 38.675 39.000 -0.107 0.000 1.051 104 F HN 0.740 nan 8.300 nan 0.000 0.511 105 D N 0.365 120.736 120.400 -0.048 0.000 2.097 105 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 105 D C 2.088 178.244 176.300 -0.240 0.000 0.984 105 D CA 1.100 54.981 54.000 -0.199 0.000 0.826 105 D CB 0.030 40.783 40.800 -0.078 0.000 0.973 105 D HN 0.328 nan 8.370 nan 0.000 0.460 106 K N -0.023 120.317 120.400 -0.100 0.000 2.097 106 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 106 K C 2.093 178.619 176.600 -0.124 0.000 1.049 106 K CA 0.657 56.905 56.287 -0.065 0.000 0.933 106 K CB -0.259 32.268 32.500 0.045 0.000 0.717 106 K HN 0.149 nan 8.250 nan 0.000 0.442 107 F N 2.196 121.977 119.950 -0.281 0.000 2.146 107 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 107 F C 1.938 177.409 175.800 -0.549 0.000 1.096 107 F CA 1.427 59.115 58.000 -0.518 0.000 1.275 107 F CB -0.047 38.621 39.000 -0.553 0.000 1.008 107 F HN -0.191 nan 8.300 nan 0.000 0.480 108 K N 0.309 120.060 120.400 -1.083 0.000 2.026 108 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 108 K C 2.098 178.284 176.600 -0.691 0.000 1.048 108 K CA 1.947 57.477 56.287 -1.261 0.000 0.929 108 K CB -0.221 31.478 32.500 -1.334 0.000 0.713 108 K HN 0.413 nan 8.250 nan 0.000 0.439 109 E N 0.418 120.332 120.200 -0.476 0.000 2.051 109 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 109 E C 1.949 178.414 176.600 -0.225 0.000 0.991 109 E CA 1.326 57.562 56.400 -0.274 0.000 0.799 109 E CB 0.087 29.673 29.700 -0.190 0.000 0.748 109 E HN 0.228 nan 8.360 nan 0.000 0.449 110 K N 0.405 120.649 120.400 -0.259 0.000 2.026 110 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 110 K C 2.176 178.657 176.600 -0.198 0.000 1.048 110 K CA 0.816 56.995 56.287 -0.180 0.000 0.929 110 K CB -0.164 32.265 32.500 -0.118 0.000 0.713 110 K HN 0.027 nan 8.250 nan 0.000 0.439 111 L N 1.331 122.342 121.223 -0.355 0.000 2.093 111 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 111 L C 1.946 178.747 176.870 -0.114 0.000 1.085 111 L CA 1.884 56.584 54.840 -0.233 0.000 0.755 111 L CB -0.663 41.192 42.059 -0.340 0.000 0.904 111 L HN 0.104 nan 8.230 nan 0.000 0.435 112 T N -0.225 114.286 114.554 -0.073 0.000 2.737 112 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 112 T C 1.909 176.567 174.700 -0.069 0.000 1.038 112 T CA 1.323 63.407 62.100 -0.026 0.000 1.144 112 T CB -0.451 68.431 68.868 0.023 0.000 0.866 112 T HN 0.498 nan 8.240 nan 0.000 0.434 113 A N 1.371 124.146 122.820 -0.076 0.000 1.933 113 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 113 A C 2.595 180.153 177.584 -0.042 0.000 1.175 113 A CA 1.802 53.805 52.037 -0.057 0.000 0.628 113 A CB -0.991 17.978 19.000 -0.052 0.000 0.814 113 A HN 0.506 nan 8.150 nan 0.000 0.444 114 A N -0.816 121.981 122.820 -0.037 0.000 1.969 114 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 114 A C 2.406 179.980 177.584 -0.018 0.000 1.169 114 A CA 1.887 53.919 52.037 -0.008 0.000 0.635 114 A CB -0.582 18.430 19.000 0.020 0.000 0.810 114 A HN 0.444 nan 8.150 nan 0.000 0.445 115 S N -0.404 115.263 115.700 -0.055 0.000 2.348 115 S HA -0.085 4.385 4.470 -0.000 0.000 0.219 115 S C 1.844 176.397 174.600 -0.079 0.000 1.033 115 S CA 1.302 59.452 58.200 -0.083 0.000 0.974 115 S CB -0.418 62.693 63.200 -0.148 0.000 0.868 115 S HN 0.318 nan 8.310 nan 0.000 0.459 116 V N 1.805 121.667 119.914 -0.086 0.000 2.594 116 V HA -0.096 4.024 4.120 -0.000 0.000 0.253 116 V C 2.386 178.449 176.094 -0.052 0.000 1.069 116 V CA 1.765 64.015 62.300 -0.082 0.000 1.082 116 V CB -1.259 30.514 31.823 -0.083 0.000 0.680 116 V HN 0.599 nan 8.190 nan 0.000 0.469 117 G N -0.048 108.729 108.800 -0.038 0.000 2.813 117 G HA2 0.040 4.000 3.960 -0.000 0.000 0.209 117 G HA3 0.040 4.000 3.960 -0.000 0.000 0.209 117 G C 0.802 175.694 174.900 -0.014 0.000 1.150 117 G CA 0.672 45.759 45.100 -0.022 0.000 0.785 117 G HN 0.511 nan 8.290 nan 0.000 0.535 118 V N -0.015 119.890 119.914 -0.016 0.000 2.521 118 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 118 V C -0.383 175.694 176.094 -0.029 0.000 1.034 118 V CA -0.699 61.595 62.300 -0.011 0.000 1.045 118 V CB 0.733 32.555 31.823 -0.001 0.000 0.974 118 V HN 0.361 nan 8.190 nan 0.000 0.480 119 Q N 5.687 125.471 119.800 -0.026 0.000 2.337 119 Q HA 0.597 4.937 4.340 -0.000 0.000 0.255 119 Q C 0.729 176.688 176.000 -0.068 0.000 0.997 119 Q CA 0.343 56.123 55.803 -0.038 0.000 0.925 119 Q CB 1.169 29.893 28.738 -0.024 0.000 1.212 119 Q HN 1.494 nan 8.270 nan 0.000 0.436 120 G N 2.127 110.869 108.800 -0.097 0.000 2.484 120 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 120 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 120 G C -0.568 174.168 174.900 -0.273 0.000 1.250 120 G CA -0.660 44.339 45.100 -0.169 0.000 0.926 120 G HN 0.519 nan 8.290 nan 0.000 0.581 121 S N 0.447 115.865 115.700 -0.470 0.000 2.586 121 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 121 S C 0.727 175.046 174.600 -0.468 0.000 1.281 121 S CA 0.866 58.531 58.200 -0.891 0.000 1.035 121 S CB 1.140 63.155 63.200 -1.976 0.000 0.962 121 S HN 2.215 nan 8.310 nan 0.000 0.512 122 G N 0.656 109.292 108.800 -0.274 0.000 2.325 122 G HA2 0.460 4.420 3.960 -0.000 0.000 0.295 122 G HA3 0.460 4.420 3.960 -0.000 0.000 0.295 122 G C -2.625 172.357 174.900 0.136 0.000 1.274 122 G CA -0.878 44.342 45.100 0.200 0.000 0.857 122 G HN 0.551 nan 8.290 nan 0.000 0.499 123 W N -0.710 120.629 121.300 0.066 0.000 3.032 123 W HA 0.658 5.318 4.660 0.000 0.000 0.335 123 W C 0.238 176.651 176.519 -0.177 0.000 1.154 123 W CA -0.298 56.959 57.345 -0.146 0.000 1.204 123 W CB 2.405 31.727 29.460 -0.229 0.000 1.416 123 W HN 0.925 nan 8.180 nan 0.000 0.521 124 G N 1.035 109.758 108.800 -0.128 0.000 2.372 124 G HA2 0.610 4.570 3.960 -0.000 0.000 0.323 124 G HA3 0.610 4.570 3.960 -0.000 0.000 0.323 124 G C -2.052 172.726 174.900 -0.204 0.000 1.152 124 G CA -0.475 44.574 45.100 -0.085 0.000 0.906 124 G HN 0.435 nan 8.290 nan 0.000 0.460 125 W N 1.388 122.761 121.300 0.123 0.000 2.819 125 W HA 0.526 5.186 4.660 -0.000 0.000 0.337 125 W C -0.714 175.907 176.519 0.170 0.000 1.077 125 W CA -0.980 56.445 57.345 0.134 0.000 1.226 125 W CB 2.505 32.029 29.460 0.107 0.000 1.419 125 W HN 0.436 nan 8.180 nan 0.000 0.502 126 L N 3.441 124.977 121.223 0.521 0.000 2.280 126 L HA 0.904 5.244 4.340 -0.000 0.000 0.287 126 L C -0.118 177.031 176.870 0.465 0.000 1.023 126 L CA -0.052 55.080 54.840 0.486 0.000 0.819 126 L CB 0.406 42.783 42.059 0.530 0.000 1.212 126 L HN 0.449 nan 8.230 nan 0.000 0.420 127 G N 3.212 112.254 108.800 0.403 0.000 2.714 127 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 127 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 127 G C -1.846 173.280 174.900 0.377 0.000 1.308 127 G CA -0.562 44.730 45.100 0.321 0.000 0.964 127 G HN 0.437 nan 8.290 nan 0.000 0.484 128 F N 1.253 121.303 119.950 0.167 0.000 2.444 128 F HA 0.486 5.013 4.527 0.000 0.000 0.342 128 F C -0.072 175.781 175.800 0.089 0.000 1.121 128 F CA -1.419 56.679 58.000 0.165 0.000 0.997 128 F CB 1.923 41.011 39.000 0.147 0.000 1.130 128 F HN 0.330 nan 8.300 nan 0.000 0.454 129 N N 6.166 124.512 118.700 -0.591 0.000 2.558 129 N HA 0.097 4.837 4.740 -0.000 0.000 0.233 129 N C 0.808 175.890 175.510 -0.714 0.000 1.038 129 N CA 0.018 52.785 53.050 -0.473 0.000 0.934 129 N CB 0.748 39.011 38.487 -0.374 0.000 1.175 129 N HN 0.666 nan 8.380 nan 0.000 0.512 130 K N 1.921 122.121 120.400 -0.334 0.000 2.103 130 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 130 K C 1.262 177.770 176.600 -0.153 0.000 1.048 130 K CA 0.960 57.178 56.287 -0.116 0.000 0.930 130 K CB 0.162 32.693 32.500 0.052 0.000 0.716 130 K HN 0.667 nan 8.250 nan 0.000 0.444 131 E N 0.597 120.692 120.200 -0.174 0.000 2.110 131 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 131 E C 1.540 178.018 176.600 -0.203 0.000 0.988 131 E CA 0.928 57.239 56.400 -0.149 0.000 0.804 131 E CB 0.287 29.912 29.700 -0.124 0.000 0.745 131 E HN 0.117 nan 8.360 nan 0.000 0.458 132 R N -1.167 119.120 120.500 -0.354 0.000 2.334 132 R HA 0.102 4.442 4.340 -0.000 0.000 0.212 132 R C 1.232 177.270 176.300 -0.436 0.000 0.897 132 R CA 0.705 56.537 56.100 -0.446 0.000 1.056 132 R CB 0.768 30.599 30.300 -0.781 0.000 1.046 132 R HN 0.308 nan 8.270 nan 0.000 0.513 133 G N 2.550 111.096 108.800 -0.423 0.000 2.168 133 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 133 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 133 G C 0.057 174.834 174.900 -0.206 0.000 0.997 133 G CA 1.152 46.105 45.100 -0.245 0.000 0.708 133 G HN 0.692 nan 8.290 nan 0.000 0.520 134 H N -2.272 116.573 119.070 -0.374 0.000 2.855 134 H HA 0.755 5.311 4.556 0.000 0.000 0.363 134 H C -0.096 175.097 175.328 -0.225 0.000 1.185 134 H CA -1.539 54.392 56.048 -0.194 0.000 1.174 134 H CB 1.438 31.119 29.762 -0.134 0.000 1.857 134 H HN 0.106 nan 8.280 nan 0.000 0.565 135 L N 1.039 122.398 121.223 0.228 0.000 2.395 135 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 135 L C 0.029 177.045 176.870 0.244 0.000 1.133 135 L CA -0.012 55.013 54.840 0.309 0.000 0.812 135 L CB 1.198 43.494 42.059 0.395 0.000 1.125 135 L HN 0.637 nan 8.230 nan 0.000 0.452 136 Q N 2.019 122.056 119.800 0.395 0.000 2.353 136 Q HA 0.503 4.843 4.340 -0.000 0.000 0.275 136 Q C -1.593 174.660 176.000 0.422 0.000 1.029 136 Q CA -0.589 55.427 55.803 0.355 0.000 0.848 136 Q CB 2.528 31.410 28.738 0.240 0.000 1.390 136 Q HN 0.528 nan 8.270 nan 0.000 0.401 137 I N 2.326 123.139 120.570 0.405 0.000 2.392 137 I HA 0.758 4.928 4.170 -0.000 0.000 0.295 137 I C -0.379 175.883 176.117 0.242 0.000 0.985 137 I CA -0.441 61.049 61.300 0.317 0.000 1.221 137 I CB 1.685 39.828 38.000 0.240 0.000 1.366 137 I HN 0.706 nan 8.210 nan 0.000 0.467 138 A N 4.834 127.809 122.820 0.258 0.000 2.539 138 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 138 A C -1.285 176.465 177.584 0.277 0.000 1.073 138 A CA -0.606 51.566 52.037 0.224 0.000 0.700 138 A CB 1.766 20.879 19.000 0.188 0.000 1.296 138 A HN 0.744 nan 8.150 nan 0.000 0.405 139 A N 0.088 123.041 122.820 0.223 0.000 2.342 139 A HA 0.665 4.985 4.320 -0.000 0.000 0.323 139 A C -0.624 177.113 177.584 0.254 0.000 1.125 139 A CA -0.398 51.783 52.037 0.239 0.000 0.785 139 A CB 0.708 19.795 19.000 0.144 0.000 1.221 139 A HN 1.209 nan 8.150 nan 0.000 0.463 140 C N 3.697 123.205 119.300 0.346 0.000 2.455 140 C HA 0.731 5.191 4.460 -0.000 0.000 0.320 140 C C -2.337 172.836 174.990 0.304 0.000 1.226 140 C CA -1.003 58.192 59.018 0.295 0.000 1.569 140 C CB 1.615 29.546 27.740 0.317 0.000 2.200 140 C HN 0.752 nan 8.230 nan 0.000 0.491 141 P HA 0.194 nan 4.420 nan 0.000 0.278 141 P C 0.018 177.512 177.300 0.323 0.000 1.238 141 P CA 0.494 63.718 63.100 0.206 0.000 0.794 141 P CB 0.681 32.459 31.700 0.130 0.000 0.955 142 N N 1.683 120.589 118.700 0.344 0.000 1.414 142 N HA -0.245 4.495 4.740 -0.000 0.000 0.142 142 N C 0.804 176.895 175.510 0.968 0.000 0.587 142 N CA 1.338 54.788 53.050 0.666 0.000 1.068 142 N CB -1.380 37.449 38.487 0.570 0.000 1.317 142 N HN 0.587 nan 8.380 nan 0.000 0.463 143 Q N 1.463 121.664 119.800 0.668 0.000 2.155 143 Q HA 0.227 4.567 4.340 -0.000 0.000 0.220 143 Q C -0.953 175.076 176.000 0.049 0.000 0.819 143 Q CA -0.039 55.911 55.803 0.244 0.000 1.032 143 Q CB -0.057 28.560 28.738 -0.202 0.000 1.151 143 Q HN 0.446 nan 8.270 nan 0.000 0.487 144 D N 4.039 124.530 120.400 0.150 0.000 2.451 144 D HA 0.022 4.662 4.640 -0.000 0.000 0.254 144 D C -2.122 174.134 176.300 -0.073 0.000 1.204 144 D CA -0.683 53.347 54.000 0.050 0.000 0.896 144 D CB 0.673 41.530 40.800 0.095 0.000 1.136 144 D HN 0.102 nan 8.370 nan 0.000 0.499 145 P HA -0.011 nan 4.420 nan 0.000 0.275 145 P C 0.781 177.877 177.300 -0.339 0.000 1.227 145 P CA -0.633 62.284 63.100 -0.305 0.000 0.781 145 P CB 1.260 32.791 31.700 -0.282 0.000 0.906 146 L N 3.353 124.213 121.223 -0.605 0.000 1.970 146 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 146 L C 2.748 179.399 176.870 -0.364 0.000 1.071 146 L CA 2.119 56.590 54.840 -0.616 0.000 0.751 146 L CB -1.246 40.124 42.059 -1.148 0.000 0.889 146 L HN 0.460 nan 8.230 nan 0.000 0.432 147 Q N -1.164 118.427 119.800 -0.350 0.000 2.046 147 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 147 Q C 2.022 177.930 176.000 -0.153 0.000 0.975 147 Q CA 1.560 57.236 55.803 -0.211 0.000 0.836 147 Q CB -0.494 28.132 28.738 -0.186 0.000 0.896 147 Q HN 0.655 nan 8.270 nan 0.000 0.428 148 G N -0.542 108.162 108.800 -0.159 0.000 2.448 148 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 148 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 148 G C 1.334 176.182 174.900 -0.086 0.000 1.127 148 G CA 1.480 46.512 45.100 -0.112 0.000 0.766 148 G HN 0.558 nan 8.290 nan 0.000 0.552 149 T N -5.321 109.176 114.554 -0.094 0.000 2.985 149 T HA 0.238 4.588 4.350 -0.000 0.000 0.254 149 T C 1.786 176.457 174.700 -0.050 0.000 1.021 149 T CA 1.122 63.188 62.100 -0.057 0.000 0.957 149 T CB 0.707 69.552 68.868 -0.039 0.000 1.047 149 T HN 0.016 nan 8.240 nan 0.000 0.511 150 T N -0.174 114.335 114.554 -0.074 0.000 2.964 150 T HA 0.492 4.842 4.350 -0.000 0.000 0.250 150 T C 1.638 176.304 174.700 -0.056 0.000 0.982 150 T CA 0.631 62.697 62.100 -0.057 0.000 0.959 150 T CB 0.219 69.047 68.868 -0.067 0.000 1.141 150 T HN 0.622 nan 8.240 nan 0.000 0.494 151 G N 1.608 110.364 108.800 -0.074 0.000 2.241 151 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 151 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 151 G C 0.130 174.994 174.900 -0.060 0.000 0.998 151 G CA 0.014 45.077 45.100 -0.062 0.000 0.621 151 G HN 0.496 nan 8.290 nan 0.000 0.519 152 L N 1.863 123.046 121.223 -0.067 0.000 2.439 152 L HA 0.377 4.717 4.340 -0.000 0.000 0.269 152 L C 0.848 177.684 176.870 -0.056 0.000 1.179 152 L CA -0.811 54.005 54.840 -0.041 0.000 0.828 152 L CB 0.510 42.557 42.059 -0.019 0.000 1.106 152 L HN 0.009 nan 8.230 nan 0.000 0.467 153 I N 4.296 124.888 120.570 0.036 0.000 2.352 153 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 153 I C -1.896 174.239 176.117 0.031 0.000 1.036 153 I CA -2.459 58.861 61.300 0.034 0.000 1.336 153 I CB 0.694 38.777 38.000 0.138 0.000 1.407 153 I HN 0.287 nan 8.210 nan 0.000 0.497 154 P HA 0.220 nan 4.420 nan 0.000 0.276 154 P C 0.103 177.487 177.300 0.139 0.000 1.230 154 P CA -0.108 62.934 63.100 -0.097 0.000 0.776 154 P CB 1.755 33.161 31.700 -0.489 0.000 0.888 155 L N 2.078 123.479 121.223 0.297 0.000 2.586 155 L HA 0.331 4.671 4.340 -0.000 0.000 0.204 155 L C 0.604 177.659 176.870 0.308 0.000 1.053 155 L CA 0.232 55.248 54.840 0.293 0.000 0.856 155 L CB 0.064 42.322 42.059 0.331 0.000 1.192 155 L HN 0.255 nan 8.230 nan 0.000 0.484 156 L N 0.431 121.889 121.223 0.392 0.000 2.470 156 L HA 0.799 5.139 4.340 -0.000 0.000 0.268 156 L C -0.728 176.272 176.870 0.217 0.000 0.964 156 L CA -0.238 54.755 54.840 0.256 0.000 0.839 156 L CB 1.823 43.988 42.059 0.176 0.000 1.276 156 L HN -0.040 nan 8.230 nan 0.000 0.403 157 G N 5.157 113.895 108.800 -0.104 0.000 2.495 157 G HA2 0.687 4.647 3.960 -0.000 0.000 0.318 157 G HA3 0.687 4.647 3.960 -0.000 0.000 0.318 157 G C -1.350 173.353 174.900 -0.329 0.000 1.257 157 G CA -0.482 44.119 45.100 -0.832 0.000 0.962 157 G HN 0.576 nan 8.290 nan 0.000 0.483 158 I N 1.843 122.154 120.570 -0.431 0.000 2.382 158 I HA 0.172 4.342 4.170 -0.000 0.000 0.285 158 I C -0.863 174.889 176.117 -0.607 0.000 1.007 158 I CA -0.764 60.321 61.300 -0.359 0.000 1.142 158 I CB 1.996 39.772 38.000 -0.373 0.000 1.289 158 I HN 0.312 nan 8.210 nan 0.000 0.453 159 D N 6.235 125.969 120.400 -1.109 0.000 2.339 159 D HA 0.111 4.751 4.640 -0.000 0.000 0.256 159 D C 0.674 176.585 176.300 -0.648 0.000 1.214 159 D CA -0.020 52.976 54.000 -1.674 0.000 0.877 159 D CB 1.418 40.993 40.800 -2.041 0.000 1.111 159 D HN 0.357 nan 8.370 nan 0.000 0.478 160 V N 1.676 121.293 119.914 -0.494 0.000 3.271 160 V HA 0.370 4.490 4.120 -0.000 0.000 0.327 160 V C 0.259 176.326 176.094 -0.044 0.000 1.389 160 V CA -0.991 61.246 62.300 -0.104 0.000 1.156 160 V CB -1.079 30.699 31.823 -0.075 0.000 1.103 160 V HN 0.262 nan 8.190 nan 0.000 0.453 161 W N 1.685 122.662 121.300 -0.539 0.000 2.181 161 W HA 0.338 4.998 4.660 0.000 0.000 0.335 161 W C 1.575 177.700 176.519 -0.657 0.000 1.310 161 W CA 0.061 57.068 57.345 -0.564 0.000 1.226 161 W CB 0.492 29.422 29.460 -0.884 0.000 1.155 161 W HN 0.265 nan 8.180 nan 0.000 0.565 162 E N 0.658 120.631 120.200 -0.378 0.000 2.209 162 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 162 E C 1.928 178.114 176.600 -0.689 0.000 0.993 162 E CA 1.646 57.632 56.400 -0.690 0.000 0.819 162 E CB -0.262 29.206 29.700 -0.387 0.000 0.745 162 E HN 0.639 nan 8.360 nan 0.000 0.477 163 H N -0.730 118.142 119.070 -0.331 0.000 2.521 163 H HA 0.145 4.701 4.556 0.000 0.000 0.286 163 H C 1.735 176.756 175.328 -0.512 0.000 1.034 163 H CA 0.825 56.650 56.048 -0.373 0.000 1.278 163 H CB 0.027 29.525 29.762 -0.441 0.000 1.386 163 H HN 0.117 nan 8.280 nan 0.000 0.567 164 A N 0.752 123.214 122.820 -0.597 0.000 2.167 164 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 164 A C 1.320 178.699 177.584 -0.341 0.000 1.151 164 A CA 0.776 52.563 52.037 -0.417 0.000 0.735 164 A CB -0.509 18.269 19.000 -0.371 0.000 0.802 164 A HN 0.758 nan 8.150 nan 0.000 0.467 165 Y N -7.566 112.480 120.300 -0.424 0.000 2.617 165 Y HA 0.308 4.858 4.550 -0.000 0.000 0.280 165 Y C 1.419 177.294 175.900 -0.042 0.000 1.005 165 Y CA -0.577 57.330 58.100 -0.320 0.000 1.194 165 Y CB -0.341 37.605 38.460 -0.858 0.000 1.405 165 Y HN -0.010 nan 8.280 nan 0.000 0.580 166 Y N 1.906 121.895 120.300 -0.518 0.000 2.114 166 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 166 Y C 2.120 177.976 175.900 -0.073 0.000 1.165 166 Y CA 2.568 60.517 58.100 -0.252 0.000 1.148 166 Y CB -0.217 38.053 38.460 -0.318 0.000 0.972 166 Y HN 0.227 nan 8.280 nan 0.000 0.504 167 L N -0.379 120.881 121.223 0.062 0.000 2.127 167 L HA -0.292 4.048 4.340 -0.000 0.000 0.211 167 L C 2.487 179.316 176.870 -0.069 0.000 1.089 167 L CA 1.995 56.849 54.840 0.024 0.000 0.757 167 L CB -0.422 41.651 42.059 0.023 0.000 0.899 167 L HN 0.364 nan 8.230 nan 0.000 0.434 168 Q N -1.309 118.420 119.800 -0.120 0.000 2.287 168 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 168 Q C 1.444 177.179 176.000 -0.442 0.000 0.946 168 Q CA 0.666 56.279 55.803 -0.316 0.000 0.868 168 Q CB 0.234 28.706 28.738 -0.443 0.000 0.967 168 Q HN 0.458 nan 8.270 nan 0.000 0.516 169 Y N 0.741 121.039 120.300 -0.003 0.000 2.458 169 Y HA 0.216 4.766 4.550 -0.000 0.000 0.256 169 Y C 0.376 176.194 175.900 -0.136 0.000 1.159 169 Y CA -0.452 57.642 58.100 -0.009 0.000 1.261 169 Y CB 0.598 39.110 38.460 0.087 0.000 1.119 169 Y HN -0.057 nan 8.280 nan 0.000 0.524 170 K N 0.301 120.524 120.400 -0.296 0.000 1.939 170 K HA -0.321 3.999 4.320 -0.000 0.000 0.165 170 K C 0.955 177.118 176.600 -0.730 0.000 1.508 170 K CA 1.597 57.339 56.287 -0.908 0.000 0.525 170 K CB -1.598 30.633 32.500 -0.448 0.000 0.615 170 K HN 0.497 nan 8.250 nan 0.000 0.888 171 N N 1.686 120.176 118.700 -0.349 0.000 2.494 171 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 171 N C 0.580 176.145 175.510 0.092 0.000 1.076 171 N CA 0.852 53.945 53.050 0.071 0.000 0.908 171 N CB -0.143 38.416 38.487 0.120 0.000 0.967 171 N HN 0.237 nan 8.380 nan 0.000 0.449 172 V N 2.224 122.159 119.914 0.035 0.000 2.242 172 V HA 0.131 4.251 4.120 -0.000 0.000 0.242 172 V C 1.843 177.873 176.094 -0.106 0.000 1.240 172 V CA -0.250 62.051 62.300 0.001 0.000 1.211 172 V CB -0.516 31.324 31.823 0.028 0.000 1.338 172 V HN 0.241 nan 8.190 nan 0.000 0.499 173 R N 4.183 124.556 120.500 -0.212 0.000 2.105 173 R HA -0.121 4.219 4.340 -0.000 0.000 0.239 173 R C -0.578 175.536 176.300 -0.309 0.000 1.135 173 R CA 1.630 57.443 56.100 -0.479 0.000 0.967 173 R CB -0.626 29.443 30.300 -0.385 0.000 0.861 173 R HN 0.509 nan 8.270 nan 0.000 0.442 174 P HA -0.088 nan 4.420 nan 0.000 0.220 174 P C 0.214 177.409 177.300 -0.175 0.000 1.148 174 P CA 1.188 64.197 63.100 -0.152 0.000 0.803 174 P CB 0.052 31.698 31.700 -0.090 0.000 0.782 175 D N -2.024 118.262 120.400 -0.189 0.000 2.117 175 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 175 D C 1.782 177.735 176.300 -0.579 0.000 0.982 175 D CA 1.035 54.900 54.000 -0.224 0.000 0.828 175 D CB -0.986 39.792 40.800 -0.037 0.000 0.967 175 D HN 0.158 nan 8.370 nan 0.000 0.464 176 Y N 1.156 120.882 120.300 -0.956 0.000 2.128 176 Y HA -0.152 4.398 4.550 -0.000 0.000 0.284 176 Y C 1.993 177.553 175.900 -0.567 0.000 1.154 176 Y CA 1.237 58.693 58.100 -1.073 0.000 1.149 176 Y CB -0.617 37.375 38.460 -0.780 0.000 0.976 176 Y HN -0.080 nan 8.280 nan 0.000 0.505 177 L N 0.301 121.150 121.223 -0.625 0.000 2.141 177 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 177 L C 2.472 179.135 176.870 -0.345 0.000 1.094 177 L CA 1.662 56.135 54.840 -0.612 0.000 0.763 177 L CB -0.516 41.322 42.059 -0.368 0.000 0.908 177 L HN 0.088 nan 8.230 nan 0.000 0.437 178 K N 0.144 120.451 120.400 -0.155 0.000 2.097 178 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 178 K C 1.955 178.586 176.600 0.051 0.000 1.050 178 K CA 1.537 57.865 56.287 0.068 0.000 0.938 178 K CB -0.296 32.212 32.500 0.012 0.000 0.718 178 K HN 0.231 nan 8.250 nan 0.000 0.442 179 A N 0.303 123.059 122.820 -0.106 0.000 1.970 179 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 179 A C 2.231 179.740 177.584 -0.125 0.000 1.170 179 A CA 1.040 53.071 52.037 -0.011 0.000 0.645 179 A CB -0.518 18.554 19.000 0.119 0.000 0.816 179 A HN 0.385 nan 8.150 nan 0.000 0.447 180 I N -1.582 118.769 120.570 -0.365 0.000 2.454 180 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 180 I C 1.910 177.779 176.117 -0.413 0.000 1.156 180 I CA 0.973 62.001 61.300 -0.453 0.000 1.433 180 I CB -0.083 37.474 38.000 -0.739 0.000 1.082 180 I HN 0.609 nan 8.210 nan 0.000 0.432 181 W N 0.852 122.057 121.300 -0.159 0.000 2.421 181 W HA -0.170 4.490 4.660 0.000 0.000 0.270 181 W C 1.956 178.446 176.519 -0.048 0.000 1.233 181 W CA 0.924 58.240 57.345 -0.049 0.000 1.226 181 W CB -0.725 28.741 29.460 0.010 0.000 1.121 181 W HN 0.197 nan 8.180 nan 0.000 0.579 182 N N -0.449 118.235 118.700 -0.026 0.000 2.494 182 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 182 N C 1.121 176.497 175.510 -0.223 0.000 1.076 182 N CA 1.130 54.055 53.050 -0.208 0.000 0.908 182 N CB 0.069 38.142 38.487 -0.690 0.000 0.967 182 N HN 0.068 nan 8.380 nan 0.000 0.449 183 V N -2.399 117.402 119.914 -0.190 0.000 3.253 183 V HA 0.336 4.456 4.120 -0.000 0.000 0.320 183 V C 0.175 176.151 176.094 -0.196 0.000 1.442 183 V CA -0.477 61.728 62.300 -0.158 0.000 1.097 183 V CB -0.188 31.558 31.823 -0.127 0.000 1.008 183 V HN -0.004 nan 8.190 nan 0.000 0.463 184 I N 3.246 123.680 120.570 -0.227 0.000 2.598 184 I HA 0.161 4.331 4.170 -0.000 0.000 0.284 184 I C 0.516 176.352 176.117 -0.468 0.000 1.140 184 I CA 0.679 61.717 61.300 -0.436 0.000 1.420 184 I CB 0.146 37.749 38.000 -0.663 0.000 1.387 184 I HN 0.286 nan 8.210 nan 0.000 0.553 185 N N 6.521 124.993 118.700 -0.379 0.000 2.555 185 N HA 0.040 4.780 4.740 -0.000 0.000 0.244 185 N C 0.600 175.993 175.510 -0.195 0.000 1.114 185 N CA -0.188 52.743 53.050 -0.198 0.000 0.963 185 N CB 0.087 38.523 38.487 -0.086 0.000 1.276 185 N HN 0.434 nan 8.380 nan 0.000 0.510 186 W N 1.594 122.935 121.300 0.067 0.000 2.465 186 W HA -0.042 4.618 4.660 -0.000 0.000 0.268 186 W C 1.679 178.229 176.519 0.052 0.000 1.242 186 W CA -0.015 57.371 57.345 0.067 0.000 1.248 186 W CB 0.343 29.829 29.460 0.044 0.000 1.118 186 W HN 0.504 nan 8.180 nan 0.000 0.587 187 E N 0.090 120.418 120.200 0.213 0.000 2.106 187 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 187 E C 1.984 178.659 176.600 0.126 0.000 0.984 187 E CA 1.238 57.727 56.400 0.148 0.000 0.806 187 E CB -0.481 29.281 29.700 0.104 0.000 0.750 187 E HN 0.209 nan 8.360 nan 0.000 0.458 188 N N 0.251 119.010 118.700 0.099 0.000 2.135 188 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 188 N C 1.756 177.334 175.510 0.113 0.000 1.027 188 N CA 1.285 54.387 53.050 0.087 0.000 0.849 188 N CB 0.119 38.642 38.487 0.060 0.000 1.002 188 N HN 0.033 nan 8.380 nan 0.000 0.425 189 V N 1.133 121.121 119.914 0.124 0.000 2.332 189 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 189 V C 2.384 178.623 176.094 0.242 0.000 1.055 189 V CA 1.954 64.366 62.300 0.186 0.000 1.038 189 V CB -1.034 30.919 31.823 0.218 0.000 0.651 189 V HN 0.395 nan 8.190 nan 0.000 0.450 190 T N -0.704 113.996 114.554 0.243 0.000 2.777 190 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 190 T C 1.885 176.704 174.700 0.199 0.000 1.040 190 T CA 1.753 63.988 62.100 0.225 0.000 1.141 190 T CB -0.181 68.793 68.868 0.176 0.000 0.868 190 T HN 0.627 nan 8.240 nan 0.000 0.444 191 E N 0.892 121.177 120.200 0.142 0.000 2.058 191 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 191 E C 2.419 179.065 176.600 0.076 0.000 0.997 191 E CA 1.100 57.556 56.400 0.093 0.000 0.801 191 E CB 0.038 29.785 29.700 0.079 0.000 0.746 191 E HN 0.381 nan 8.360 nan 0.000 0.450 192 R N -0.840 119.720 120.500 0.101 0.000 2.092 192 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 192 R C 2.353 178.682 176.300 0.049 0.000 1.119 192 R CA 1.371 57.517 56.100 0.076 0.000 0.970 192 R CB -0.446 29.921 30.300 0.112 0.000 0.864 192 R HN 0.324 nan 8.270 nan 0.000 0.440 193 Y N 1.277 121.565 120.300 -0.021 0.000 2.114 193 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 193 Y C 2.202 177.992 175.900 -0.183 0.000 1.143 193 Y CA 1.498 59.532 58.100 -0.110 0.000 1.135 193 Y CB -0.086 38.354 38.460 -0.034 0.000 0.980 193 Y HN -0.120 nan 8.280 nan 0.000 0.499 194 M N 0.134 119.647 119.600 -0.146 0.000 2.267 194 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 194 M C 2.347 178.504 176.300 -0.240 0.000 1.063 194 M CA 1.525 56.696 55.300 -0.214 0.000 1.090 194 M CB -1.825 30.754 32.600 -0.035 0.000 1.392 194 M HN 0.497 nan 8.290 nan 0.000 0.422 195 A N -0.328 122.385 122.820 -0.180 0.000 2.015 195 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 195 A C 2.276 179.745 177.584 -0.192 0.000 1.163 195 A CA 1.668 53.620 52.037 -0.141 0.000 0.646 195 A CB -0.808 18.147 19.000 -0.075 0.000 0.806 195 A HN 0.722 nan 8.150 nan 0.000 0.448 196 C N -3.043 116.061 119.300 -0.327 0.000 2.926 196 C HA 0.398 4.858 4.460 -0.000 0.000 0.272 196 C C 1.292 176.015 174.990 -0.446 0.000 1.249 196 C CA -0.351 58.471 59.018 -0.327 0.000 1.691 196 C CB -0.515 27.075 27.740 -0.249 0.000 1.983 196 C HN 0.272 nan 8.230 nan 0.000 0.615 197 K N 2.836 122.862 120.400 -0.624 0.000 3.173 197 K HA 0.136 4.456 4.320 -0.000 0.000 0.255 197 K C 0.413 176.870 176.600 -0.238 0.000 1.235 197 K CA 0.349 56.335 56.287 -0.501 0.000 1.250 197 K CB -0.142 31.932 32.500 -0.710 0.000 1.382 197 K HN 0.710 nan 8.250 nan 0.000 0.421 198 K N 0.000 120.304 120.400 -0.161 0.000 2.780 198 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 198 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 198 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543