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 2xsq_1_A DATA FIRST_RESID 4 DATA SEQUENCE ARRLELGEAL ALGSGWRHVC HALLYAPDPG MLFGRIPLRY AILMQMRFDG DATA SEQUENCE RLGFPGGFVD TQDRSLEDGL NRELREELGE AAAAFRVERT DYRSSHVGSG DATA SEQUENCE PRVVAHFYAK RLTLEELLAV EAGATRAKDH GLEVLGLVRV PLYTLRDGVG DATA SEQUENCE GLPTFLENSF IGSAREQLLE ALQDLGLLQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.663 177.584 0.131 0.000 1.274 4 A CA 0.000 52.079 52.037 0.071 0.000 0.836 4 A CB 0.000 19.032 19.000 0.053 0.000 0.831 5 R N 1.704 122.272 120.500 0.112 0.000 2.340 5 R HA 0.491 4.831 4.340 0.000 0.000 0.300 5 R C 0.075 176.397 176.300 0.036 0.000 1.069 5 R CA -0.435 55.708 56.100 0.071 0.000 0.984 5 R CB 0.669 30.991 30.300 0.036 0.000 1.003 5 R HN 0.766 nan 8.270 nan 0.000 0.459 6 R N 3.951 124.415 120.500 -0.059 0.000 2.390 6 R HA 0.238 4.578 4.340 0.000 0.000 0.291 6 R C -1.094 175.097 176.300 -0.181 0.000 1.070 6 R CA -0.409 55.504 56.100 -0.311 0.000 1.014 6 R CB 0.548 30.667 30.300 -0.303 0.000 1.007 6 R HN 0.405 nan 8.270 nan 0.000 0.466 7 L N 2.425 123.534 121.223 -0.188 0.000 2.354 7 L HA 0.329 4.669 4.340 0.000 0.000 0.269 7 L C 0.139 176.980 176.870 -0.048 0.000 1.005 7 L CA -0.442 54.339 54.840 -0.098 0.000 0.819 7 L CB 1.630 43.633 42.059 -0.092 0.000 1.311 7 L HN 0.604 nan 8.230 nan 0.000 0.423 8 E N 1.034 121.220 120.200 -0.024 0.000 2.383 8 E HA -0.001 4.349 4.350 0.000 0.000 0.264 8 E C 0.761 177.380 176.600 0.031 0.000 1.050 8 E CA -0.234 56.174 56.400 0.013 0.000 0.896 8 E CB 1.140 30.836 29.700 -0.006 0.000 0.982 8 E HN 0.566 nan 8.360 nan 0.000 0.424 9 L N 5.206 126.453 121.223 0.040 0.000 2.042 9 L HA -0.095 4.245 4.340 0.000 0.000 0.210 9 L C 1.968 178.809 176.870 -0.049 0.000 1.076 9 L CA 2.718 57.535 54.840 -0.039 0.000 0.749 9 L CB -1.000 40.859 42.059 -0.333 0.000 0.893 9 L HN 0.782 nan 8.230 nan 0.000 0.432 10 G N -1.210 107.557 108.800 -0.055 0.000 2.446 10 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 10 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 10 G C 1.503 176.383 174.900 -0.033 0.000 1.168 10 G CA 0.832 45.904 45.100 -0.047 0.000 0.771 10 G HN 0.561 nan 8.290 nan 0.000 0.551 11 E N 0.468 120.647 120.200 -0.034 0.000 2.077 11 E HA -0.067 4.283 4.350 0.000 0.000 0.193 11 E C 2.792 179.353 176.600 -0.065 0.000 0.989 11 E CA 1.017 57.385 56.400 -0.054 0.000 0.800 11 E CB -0.257 29.405 29.700 -0.064 0.000 0.746 11 E HN 0.342 nan 8.360 nan 0.000 0.452 12 A N 0.977 123.787 122.820 -0.016 0.000 1.933 12 A HA -0.128 4.192 4.320 0.000 0.000 0.218 12 A C 2.168 179.844 177.584 0.153 0.000 1.175 12 A CA 1.044 53.104 52.037 0.038 0.000 0.628 12 A CB -0.569 18.561 19.000 0.215 0.000 0.814 12 A HN 0.319 nan 8.150 nan 0.000 0.444 13 L N -1.071 120.215 121.223 0.105 0.000 2.376 13 L HA -0.062 4.278 4.340 0.000 0.000 0.219 13 L C 2.595 179.486 176.870 0.035 0.000 1.133 13 L CA 0.662 55.541 54.840 0.065 0.000 0.816 13 L CB -0.240 41.801 42.059 -0.031 0.000 0.933 13 L HN 0.430 nan 8.230 nan 0.000 0.449 14 A N -0.462 122.360 122.820 0.003 0.000 2.238 14 A HA 0.217 4.537 4.320 0.000 0.000 0.210 14 A C 1.012 178.578 177.584 -0.029 0.000 1.179 14 A CA -0.232 51.797 52.037 -0.014 0.000 0.827 14 A CB -0.161 18.820 19.000 -0.032 0.000 0.856 14 A HN 0.203 nan 8.150 nan 0.000 0.488 15 L N 0.406 121.587 121.223 -0.069 0.000 2.483 15 L HA 0.272 4.612 4.340 0.000 0.000 0.276 15 L C 1.389 178.286 176.870 0.046 0.000 1.213 15 L CA -0.247 54.483 54.840 -0.184 0.000 0.843 15 L CB 0.277 42.009 42.059 -0.544 0.000 1.107 15 L HN 0.349 nan 8.230 nan 0.000 0.487 16 G N 0.386 109.267 108.800 0.135 0.000 2.667 16 G HA2 0.119 4.079 3.960 0.000 0.000 0.250 16 G HA3 0.119 4.079 3.960 0.000 0.000 0.250 16 G C 1.013 176.092 174.900 0.298 0.000 1.212 16 G CA 0.092 45.324 45.100 0.220 0.000 0.874 16 G HN 0.824 nan 8.290 nan 0.000 0.561 17 S N -0.361 115.462 115.700 0.206 0.000 2.442 17 S HA -0.071 4.399 4.470 0.000 0.000 0.236 17 S C 2.304 177.017 174.600 0.188 0.000 1.007 17 S CA 1.311 59.623 58.200 0.185 0.000 0.965 17 S CB -0.369 62.900 63.200 0.115 0.000 0.773 17 S HN 0.926 nan 8.310 nan 0.000 0.504 18 G N 0.020 108.926 108.800 0.177 0.000 2.471 18 G HA2 -0.016 3.944 3.960 0.000 0.000 0.219 18 G HA3 -0.016 3.944 3.960 0.000 0.000 0.219 18 G C 0.056 174.971 174.900 0.025 0.000 1.125 18 G CA -0.262 44.879 45.100 0.069 0.000 0.775 18 G HN 0.556 nan 8.290 nan 0.000 0.548 19 W N 1.111 122.448 121.300 0.062 0.000 2.238 19 W HA 0.555 5.215 4.660 0.000 0.000 0.321 19 W C 0.769 177.342 176.519 0.090 0.000 1.293 19 W CA -0.686 56.683 57.345 0.041 0.000 1.204 19 W CB 0.687 30.143 29.460 -0.007 0.000 1.167 19 W HN -0.158 nan 8.180 nan 0.000 0.553 20 R N 2.529 123.194 120.500 0.274 0.000 2.540 20 R HA 0.387 4.727 4.340 0.000 0.000 0.287 20 R C -0.509 175.994 176.300 0.338 0.000 0.980 20 R CA -0.912 55.397 56.100 0.348 0.000 0.966 20 R CB 1.258 31.740 30.300 0.303 0.000 1.106 20 R HN 0.466 nan 8.270 nan 0.000 0.480 21 H N 0.716 120.037 119.070 0.417 0.000 2.489 21 H HA 0.319 4.875 4.556 -0.000 0.000 0.343 21 H C -0.944 174.568 175.328 0.307 0.000 1.086 21 H CA -0.623 55.652 56.048 0.377 0.000 1.198 21 H CB 2.387 32.387 29.762 0.397 0.000 1.490 21 H HN 0.134 nan 8.280 nan 0.000 0.504 22 V N 3.301 123.348 119.914 0.223 0.000 2.680 22 V HA 0.370 4.490 4.120 0.000 0.000 0.309 22 V C -0.753 175.386 176.094 0.075 0.000 1.052 22 V CA -0.370 61.884 62.300 -0.076 0.000 0.908 22 V CB 1.685 33.248 31.823 -0.434 0.000 1.001 22 V HN 0.881 nan 8.190 nan 0.000 0.431 23 C N 5.011 124.241 119.300 -0.117 0.000 2.441 23 C HA 0.784 5.244 4.460 0.000 0.000 0.318 23 C C -0.652 174.144 174.990 -0.324 0.000 1.222 23 C CA -0.644 58.395 59.018 0.035 0.000 1.474 23 C CB 0.829 28.643 27.740 0.125 0.000 2.125 23 C HN 1.057 nan 8.230 nan 0.000 0.479 24 H N 0.260 119.513 119.070 0.305 0.000 2.821 24 H HA 0.775 5.331 4.556 -0.000 0.000 0.373 24 H C -0.332 175.057 175.328 0.103 0.000 1.165 24 H CA -0.174 56.035 56.048 0.269 0.000 1.154 24 H CB 1.584 31.593 29.762 0.411 0.000 1.765 24 H HN 0.889 nan 8.280 nan 0.000 0.549 25 A N 1.989 124.893 122.820 0.140 0.000 2.393 25 A HA 0.494 4.814 4.320 0.000 0.000 0.306 25 A C -1.296 176.209 177.584 -0.133 0.000 1.050 25 A CA -0.708 51.234 52.037 -0.157 0.000 0.724 25 A CB 1.002 19.980 19.000 -0.036 0.000 1.248 25 A HN 0.686 nan 8.150 nan 0.000 0.424 26 L N 3.583 124.535 121.223 -0.453 0.000 2.261 26 L HA 0.543 4.883 4.340 0.000 0.000 0.289 26 L C -1.219 175.671 176.870 0.033 0.000 1.059 26 L CA -0.530 54.236 54.840 -0.123 0.000 0.816 26 L CB 0.239 42.167 42.059 -0.218 0.000 1.191 26 L HN 0.654 nan 8.230 nan 0.000 0.431 27 L N 6.726 128.031 121.223 0.136 0.000 2.275 27 L HA 0.455 4.795 4.340 0.000 0.000 0.288 27 L C -0.715 176.248 176.870 0.154 0.000 1.046 27 L CA -0.635 54.239 54.840 0.058 0.000 0.805 27 L CB 0.844 42.907 42.059 0.008 0.000 1.193 27 L HN 0.594 nan 8.230 nan 0.000 0.426 28 Y N 2.002 122.263 120.300 -0.066 0.000 2.588 28 Y HA 0.902 5.452 4.550 0.000 0.000 0.343 28 Y C -1.124 174.774 175.900 -0.003 0.000 1.065 28 Y CA -1.185 56.904 58.100 -0.019 0.000 1.038 28 Y CB 1.906 40.331 38.460 -0.059 0.000 1.297 28 Y HN 0.539 nan 8.280 nan 0.000 0.467 29 A N 3.059 125.926 122.820 0.079 0.000 2.488 29 A HA 0.728 5.048 4.320 0.000 0.000 0.298 29 A C -3.200 174.544 177.584 0.267 0.000 1.044 29 A CA -2.081 49.965 52.037 0.015 0.000 0.693 29 A CB 1.441 20.425 19.000 -0.026 0.000 1.272 29 A HN 0.540 nan 8.150 nan 0.000 0.402 30 P HA 0.201 nan 4.420 nan 0.000 0.266 30 P C -1.133 176.144 177.300 -0.039 0.000 1.195 30 P CA 0.477 63.612 63.100 0.057 0.000 0.768 30 P CB 0.784 32.499 31.700 0.025 0.000 0.838 31 D N 3.318 123.634 120.400 -0.140 0.000 2.575 31 D HA 0.207 4.847 4.640 0.000 0.000 0.250 31 D C -1.912 174.320 176.300 -0.114 0.000 1.279 31 D CA -2.153 51.798 54.000 -0.082 0.000 0.925 31 D CB 1.541 42.321 40.800 -0.034 0.000 1.261 31 D HN 0.129 nan 8.370 nan 0.000 0.567 32 P HA 0.179 nan 4.420 nan 0.000 0.249 32 P C 0.754 178.017 177.300 -0.062 0.000 1.229 32 P CA -0.115 62.939 63.100 -0.076 0.000 0.788 32 P CB 0.288 31.955 31.700 -0.055 0.000 1.072 33 G N 0.970 109.736 108.800 -0.058 0.000 2.636 33 G HA2 0.399 4.359 3.960 0.000 0.000 0.246 33 G HA3 0.399 4.359 3.960 0.000 0.000 0.246 33 G C -0.113 174.745 174.900 -0.070 0.000 1.216 33 G CA -0.216 44.851 45.100 -0.055 0.000 0.854 33 G HN -0.052 nan 8.290 nan 0.000 0.572 34 M N 1.076 120.627 119.600 -0.081 0.000 2.204 34 M HA 0.246 4.726 4.480 0.000 0.000 0.293 34 M C -0.932 175.268 176.300 -0.166 0.000 0.994 34 M CA -0.814 54.422 55.300 -0.106 0.000 0.925 34 M CB 1.669 34.228 32.600 -0.068 0.000 1.577 34 M HN 0.397 nan 8.290 nan 0.000 0.439 35 L N 4.737 125.784 121.223 -0.292 0.000 2.367 35 L HA 0.364 4.704 4.340 0.000 0.000 0.275 35 L C -0.237 176.385 176.870 -0.414 0.000 1.129 35 L CA 0.912 55.434 54.840 -0.530 0.000 0.839 35 L CB -0.216 41.326 42.059 -0.863 0.000 1.133 35 L HN 0.659 nan 8.230 nan 0.000 0.453 36 F N 3.568 123.462 119.950 -0.093 0.000 3.100 36 F HA -0.190 4.337 4.527 -0.000 0.000 0.284 36 F C 1.602 177.367 175.800 -0.058 0.000 0.875 36 F CA 0.978 58.937 58.000 -0.069 0.000 1.039 36 F CB -2.421 36.534 39.000 -0.074 0.000 1.111 36 F HN 0.836 nan 8.300 nan 0.000 0.575 37 G N -0.059 108.772 108.800 0.053 0.000 2.166 37 G HA2 -0.399 3.561 3.960 0.000 0.000 0.260 37 G HA3 -0.399 3.561 3.960 0.000 0.000 0.260 37 G C 1.090 175.997 174.900 0.012 0.000 0.986 37 G CA 1.256 46.370 45.100 0.022 0.000 0.683 37 G HN 0.961 nan 8.290 nan 0.000 0.527 38 R N -1.552 118.953 120.500 0.008 0.000 2.637 38 R HA 0.447 4.787 4.340 0.000 0.000 0.262 38 R C 0.622 176.904 176.300 -0.030 0.000 0.959 38 R CA -0.196 55.905 56.100 0.001 0.000 1.061 38 R CB 0.301 30.619 30.300 0.030 0.000 1.610 38 R HN 0.317 nan 8.270 nan 0.000 0.548 39 I N 3.839 124.356 120.570 -0.088 0.000 2.307 39 I HA 0.391 4.561 4.170 0.000 0.000 0.289 39 I C -2.358 173.676 176.117 -0.139 0.000 1.021 39 I CA -2.816 58.401 61.300 -0.139 0.000 1.224 39 I CB 1.660 39.476 38.000 -0.306 0.000 1.376 39 I HN -0.176 nan 8.210 nan 0.000 0.470 40 P HA 0.110 nan 4.420 nan 0.000 0.267 40 P C 0.680 177.979 177.300 -0.001 0.000 1.209 40 P CA -0.009 63.065 63.100 -0.042 0.000 0.763 40 P CB 0.708 32.394 31.700 -0.023 0.000 0.816 41 L N 3.060 124.274 121.223 -0.015 0.000 2.156 41 L HA -0.125 4.215 4.340 0.000 0.000 0.208 41 L C 1.795 178.685 176.870 0.033 0.000 1.095 41 L CA 0.993 55.868 54.840 0.058 0.000 0.770 41 L CB -0.449 41.620 42.059 0.017 0.000 0.914 41 L HN 0.529 nan 8.230 nan 0.000 0.439 42 R N -2.573 117.876 120.500 -0.084 0.000 1.242 42 R HA -0.269 4.071 4.340 0.000 0.000 0.031 42 R C -0.527 175.419 176.300 -0.591 0.000 0.958 42 R CA 2.155 58.089 56.100 -0.275 0.000 1.982 42 R CB -1.251 28.989 30.300 -0.099 0.000 0.179 42 R HN 0.241 nan 8.270 nan 0.000 0.729 43 Y N -1.042 119.289 120.300 0.052 0.000 2.534 43 Y HA 0.662 5.212 4.550 -0.000 0.000 0.345 43 Y C -0.357 175.578 175.900 0.059 0.000 1.031 43 Y CA -0.537 57.611 58.100 0.079 0.000 1.022 43 Y CB 2.063 40.593 38.460 0.115 0.000 1.292 43 Y HN 0.328 nan 8.280 nan 0.000 0.459 44 A N 3.641 126.598 122.820 0.227 0.000 2.276 44 A HA 0.771 5.091 4.320 0.000 0.000 0.300 44 A C -0.824 176.873 177.584 0.189 0.000 1.235 44 A CA -0.326 51.800 52.037 0.149 0.000 0.867 44 A CB -0.224 18.833 19.000 0.094 0.000 1.137 44 A HN 0.678 nan 8.150 nan 0.000 0.527 45 I N 3.380 124.034 120.570 0.140 0.000 2.466 45 I HA 0.275 4.445 4.170 0.000 0.000 0.289 45 I C -0.731 175.469 176.117 0.139 0.000 1.026 45 I CA -0.346 61.052 61.300 0.163 0.000 1.078 45 I CB 1.859 39.933 38.000 0.123 0.000 1.249 45 I HN 0.504 nan 8.210 nan 0.000 0.429 46 L N 6.673 128.011 121.223 0.191 0.000 2.307 46 L HA 0.571 4.911 4.340 0.000 0.000 0.282 46 L C -0.111 176.894 176.870 0.225 0.000 1.051 46 L CA -0.185 54.762 54.840 0.178 0.000 0.804 46 L CB 1.309 43.471 42.059 0.172 0.000 1.197 46 L HN 0.542 nan 8.230 nan 0.000 0.431 47 M N 2.665 122.338 119.600 0.121 0.000 2.775 47 M HA 0.474 4.954 4.480 0.000 0.000 0.296 47 M C -1.013 175.313 176.300 0.043 0.000 1.248 47 M CA -0.738 54.567 55.300 0.008 0.000 0.800 47 M CB 2.547 35.094 32.600 -0.089 0.000 1.765 47 M HN 0.531 nan 8.290 nan 0.000 0.472 48 Q N 0.884 120.678 119.800 -0.010 0.000 2.372 48 Q HA 0.648 4.988 4.340 0.000 0.000 0.273 48 Q C -1.402 174.568 176.000 -0.050 0.000 1.078 48 Q CA -0.999 54.814 55.803 0.017 0.000 0.806 48 Q CB 2.576 31.356 28.738 0.070 0.000 1.332 48 Q HN 0.627 nan 8.270 nan 0.000 0.435 49 M N 2.492 122.069 119.600 -0.038 0.000 2.146 49 M HA 0.299 4.779 4.480 0.000 0.000 0.352 49 M C -0.995 175.273 176.300 -0.054 0.000 1.343 49 M CA 0.376 55.624 55.300 -0.085 0.000 1.115 49 M CB 0.497 33.054 32.600 -0.071 0.000 1.657 49 M HN 0.661 nan 8.290 nan 0.000 0.471 50 R N 3.807 124.240 120.500 -0.112 0.000 2.549 50 R HA 0.368 4.708 4.340 0.000 0.000 0.267 50 R C 0.853 177.076 176.300 -0.128 0.000 1.045 50 R CA -0.305 55.737 56.100 -0.097 0.000 1.115 50 R CB 0.314 30.470 30.300 -0.241 0.000 1.121 50 R HN 0.845 nan 8.270 nan 0.000 0.543 51 F N 0.318 120.255 119.950 -0.022 0.000 2.236 51 F HA -0.196 4.331 4.527 0.000 0.000 0.302 51 F C 1.181 176.965 175.800 -0.027 0.000 1.073 51 F CA 1.168 59.154 58.000 -0.023 0.000 1.336 51 F CB -0.341 38.654 39.000 -0.007 0.000 1.040 51 F HN 0.497 nan 8.300 nan 0.000 0.507 52 D N -0.639 119.251 120.400 -0.850 0.000 2.328 52 D HA 0.189 4.829 4.640 0.000 0.000 0.221 52 D C 1.832 177.954 176.300 -0.297 0.000 1.072 52 D CA 0.424 54.101 54.000 -0.538 0.000 0.850 52 D CB -0.203 40.172 40.800 -0.708 0.000 0.922 52 D HN 0.519 nan 8.370 nan 0.000 0.516 53 G N 0.309 108.960 108.800 -0.249 0.000 2.159 53 G HA2 -0.310 3.650 3.960 0.000 0.000 0.256 53 G HA3 -0.310 3.650 3.960 0.000 0.000 0.256 53 G C 0.192 174.949 174.900 -0.238 0.000 0.977 53 G CA -0.063 44.922 45.100 -0.193 0.000 0.652 53 G HN 0.474 nan 8.290 nan 0.000 0.531 54 R N -0.568 119.761 120.500 -0.285 0.000 2.604 54 R HA 0.686 5.026 4.340 0.000 0.000 0.287 54 R C 0.392 176.483 176.300 -0.348 0.000 0.970 54 R CA -0.888 55.020 56.100 -0.320 0.000 0.946 54 R CB 1.226 31.362 30.300 -0.272 0.000 1.127 54 R HN 0.178 nan 8.270 nan 0.000 0.473 55 L N 1.273 122.191 121.223 -0.507 0.000 2.380 55 L HA 0.456 4.796 4.340 0.000 0.000 0.273 55 L C 0.824 177.507 176.870 -0.311 0.000 1.138 55 L CA 0.090 54.635 54.840 -0.492 0.000 0.832 55 L CB 1.113 42.656 42.059 -0.860 0.000 1.124 55 L HN 0.820 nan 8.230 nan 0.000 0.454 56 G N 1.606 110.260 108.800 -0.244 0.000 2.749 56 G HA2 0.598 4.558 3.960 0.000 0.000 0.300 56 G HA3 0.598 4.558 3.960 0.000 0.000 0.300 56 G C -1.721 173.005 174.900 -0.289 0.000 1.352 56 G CA -0.555 44.414 45.100 -0.219 0.000 0.789 56 G HN 0.190 nan 8.290 nan 0.000 0.509 57 F N 1.223 121.230 119.950 0.094 0.000 2.432 57 F HA 0.548 5.075 4.527 0.000 0.000 0.329 57 F C -1.663 174.289 175.800 0.254 0.000 1.076 57 F CA -2.104 56.023 58.000 0.211 0.000 1.018 57 F CB 2.060 41.276 39.000 0.361 0.000 1.201 57 F HN 0.089 nan 8.300 nan 0.000 0.489 58 P HA 0.424 nan 4.420 nan 0.000 0.271 58 P C -0.096 177.440 177.300 0.395 0.000 1.218 58 P CA 0.129 63.442 63.100 0.356 0.000 0.780 58 P CB 1.190 33.053 31.700 0.270 0.000 0.901 59 G N -0.273 108.704 108.800 0.295 0.000 2.350 59 G HA2 0.508 4.468 3.960 0.000 0.000 0.276 59 G HA3 0.508 4.468 3.960 0.000 0.000 0.276 59 G C -0.821 174.083 174.900 0.007 0.000 1.313 59 G CA 0.232 45.380 45.100 0.080 0.000 0.903 59 G HN 0.844 nan 8.290 nan 0.000 0.490 60 G N -1.970 106.687 108.800 -0.238 0.000 2.333 60 G HA2 0.549 4.509 3.960 0.000 0.000 0.288 60 G HA3 0.549 4.509 3.960 0.000 0.000 0.288 60 G C -1.514 173.289 174.900 -0.161 0.000 1.286 60 G CA -0.515 44.506 45.100 -0.132 0.000 0.865 60 G HN 0.973 nan 8.290 nan 0.000 0.506 61 F N 0.672 120.660 119.950 0.064 0.000 2.443 61 F HA 0.469 4.996 4.527 0.000 0.000 0.353 61 F C 1.243 177.091 175.800 0.081 0.000 1.101 61 F CA -0.170 57.886 58.000 0.093 0.000 1.226 61 F CB 1.559 40.618 39.000 0.099 0.000 1.140 61 F HN 0.179 nan 8.300 nan 0.000 0.557 62 V N 3.757 123.858 119.914 0.311 0.000 2.637 62 V HA 0.073 4.193 4.120 0.000 0.000 0.296 62 V C -0.016 176.204 176.094 0.210 0.000 1.046 62 V CA -0.289 62.138 62.300 0.212 0.000 1.066 62 V CB 0.727 32.666 31.823 0.194 0.000 0.968 62 V HN 0.769 nan 8.190 nan 0.000 0.483 63 D N 2.009 122.485 120.400 0.127 0.000 2.506 63 D HA 0.268 4.908 4.640 0.000 0.000 0.254 63 D C 1.139 177.477 176.300 0.064 0.000 1.089 63 D CA 0.029 54.085 54.000 0.093 0.000 1.050 63 D CB 0.800 41.640 40.800 0.067 0.000 1.221 63 D HN 0.492 nan 8.370 nan 0.000 0.589 64 T N -3.228 111.354 114.554 0.047 0.000 3.051 64 T HA -0.116 4.234 4.350 0.000 0.000 0.269 64 T C 1.144 175.857 174.700 0.022 0.000 1.127 64 T CA 1.017 63.138 62.100 0.035 0.000 1.107 64 T CB -0.368 68.517 68.868 0.028 0.000 0.898 64 T HN 0.487 nan 8.240 nan 0.000 0.517 65 Q N 0.505 120.316 119.800 0.020 0.000 2.219 65 Q HA 0.156 4.496 4.340 0.000 0.000 0.209 65 Q C -0.585 175.419 176.000 0.006 0.000 0.854 65 Q CA -0.339 55.470 55.803 0.010 0.000 0.960 65 Q CB 0.578 29.321 28.738 0.008 0.000 1.116 65 Q HN 0.502 nan 8.270 nan 0.000 0.500 66 D N 0.977 121.383 120.400 0.010 0.000 2.348 66 D HA 0.042 4.682 4.640 0.000 0.000 0.253 66 D C 0.886 177.178 176.300 -0.013 0.000 1.161 66 D CA 0.012 54.011 54.000 -0.001 0.000 0.876 66 D CB 1.029 41.833 40.800 0.006 0.000 1.160 66 D HN -0.036 nan 8.370 nan 0.000 0.459 67 R N 0.777 121.265 120.500 -0.020 0.000 2.276 67 R HA 0.007 4.347 4.340 0.000 0.000 0.203 67 R C 0.668 176.944 176.300 -0.039 0.000 1.017 67 R CA 0.297 56.381 56.100 -0.026 0.000 1.010 67 R CB -0.245 30.041 30.300 -0.023 0.000 0.900 67 R HN 0.505 nan 8.270 nan 0.000 0.469 68 S N -1.993 113.680 115.700 -0.044 0.000 2.596 68 S HA 0.312 4.782 4.470 0.000 0.000 0.270 68 S C 0.852 175.414 174.600 -0.063 0.000 1.155 68 S CA -0.903 57.260 58.200 -0.061 0.000 0.827 68 S CB 1.105 64.273 63.200 -0.053 0.000 1.130 68 S HN -0.050 nan 8.310 nan 0.000 0.467 69 L N 0.630 121.803 121.223 -0.084 0.000 2.043 69 L HA -0.146 4.194 4.340 0.000 0.000 0.212 69 L C 2.437 179.272 176.870 -0.058 0.000 1.075 69 L CA 1.794 56.597 54.840 -0.061 0.000 0.752 69 L CB -0.666 41.340 42.059 -0.089 0.000 0.891 69 L HN 0.742 nan 8.230 nan 0.000 0.432 70 E N -0.178 119.979 120.200 -0.072 0.000 2.107 70 E HA -0.174 4.176 4.350 0.000 0.000 0.191 70 E C 1.803 178.336 176.600 -0.111 0.000 0.982 70 E CA 0.912 57.229 56.400 -0.139 0.000 0.809 70 E CB -0.178 29.470 29.700 -0.086 0.000 0.756 70 E HN 0.348 nan 8.360 nan 0.000 0.459 71 D N -0.245 120.114 120.400 -0.069 0.000 2.123 71 D HA -0.105 4.535 4.640 0.000 0.000 0.196 71 D C 1.975 178.246 176.300 -0.047 0.000 0.992 71 D CA 1.494 55.461 54.000 -0.054 0.000 0.833 71 D CB -0.656 40.121 40.800 -0.038 0.000 0.954 71 D HN 0.302 nan 8.370 nan 0.000 0.455 72 G N 0.709 109.487 108.800 -0.036 0.000 2.421 72 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 72 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 72 G C 1.581 176.462 174.900 -0.033 0.000 1.171 72 G CA 0.739 45.833 45.100 -0.010 0.000 0.775 72 G HN 0.258 nan 8.290 nan 0.000 0.543 73 L N 1.381 122.554 121.223 -0.083 0.000 1.989 73 L HA -0.085 4.255 4.340 0.000 0.000 0.211 73 L C 2.302 179.113 176.870 -0.099 0.000 1.071 73 L CA 2.114 56.875 54.840 -0.131 0.000 0.749 73 L CB -0.754 41.120 42.059 -0.309 0.000 0.890 73 L HN 0.137 nan 8.230 nan 0.000 0.431 74 N N -0.368 118.268 118.700 -0.107 0.000 2.166 74 N HA -0.216 4.524 4.740 0.000 0.000 0.186 74 N C 2.016 177.483 175.510 -0.071 0.000 1.019 74 N CA 1.376 54.372 53.050 -0.091 0.000 0.856 74 N CB -0.314 38.114 38.487 -0.099 0.000 0.993 74 N HN 0.435 nan 8.380 nan 0.000 0.426 75 R N 1.406 121.875 120.500 -0.050 0.000 2.073 75 R HA -0.091 4.249 4.340 0.000 0.000 0.234 75 R C 1.626 177.920 176.300 -0.010 0.000 1.134 75 R CA 1.197 57.279 56.100 -0.029 0.000 0.952 75 R CB 0.110 30.401 30.300 -0.014 0.000 0.850 75 R HN 0.147 nan 8.270 nan 0.000 0.433 76 E N 0.744 120.945 120.200 0.000 0.000 2.072 76 E HA -0.176 4.174 4.350 0.000 0.000 0.191 76 E C 2.173 178.793 176.600 0.034 0.000 0.985 76 E CA 0.968 57.384 56.400 0.026 0.000 0.801 76 E CB -0.183 29.532 29.700 0.026 0.000 0.750 76 E HN 0.418 nan 8.360 nan 0.000 0.452 77 L N 0.387 121.622 121.223 0.018 0.000 2.042 77 L HA -0.202 4.138 4.340 0.000 0.000 0.210 77 L C 2.634 179.516 176.870 0.020 0.000 1.076 77 L CA 1.344 56.210 54.840 0.043 0.000 0.749 77 L CB -0.312 41.773 42.059 0.044 0.000 0.893 77 L HN 0.045 nan 8.230 nan 0.000 0.432 78 R N -0.338 120.147 120.500 -0.025 0.000 2.115 78 R HA -0.107 4.233 4.340 0.000 0.000 0.226 78 R C 2.144 178.442 176.300 -0.003 0.000 1.100 78 R CA 0.896 56.971 56.100 -0.042 0.000 0.980 78 R CB -0.118 30.135 30.300 -0.077 0.000 0.875 78 R HN 0.438 nan 8.270 nan 0.000 0.445 79 E N 0.550 120.759 120.200 0.015 0.000 2.072 79 E HA -0.171 4.179 4.350 0.000 0.000 0.191 79 E C 1.837 178.471 176.600 0.057 0.000 0.985 79 E CA 0.855 57.275 56.400 0.034 0.000 0.801 79 E CB 0.086 29.811 29.700 0.040 0.000 0.750 79 E HN 0.324 nan 8.360 nan 0.000 0.452 80 E N 0.242 120.486 120.200 0.073 0.000 2.072 80 E HA -0.117 4.233 4.350 0.000 0.000 0.191 80 E C 2.026 178.689 176.600 0.104 0.000 0.985 80 E CA 0.899 57.361 56.400 0.103 0.000 0.801 80 E CB 0.183 29.958 29.700 0.124 0.000 0.750 80 E HN 0.271 nan 8.360 nan 0.000 0.452 81 L N -1.335 119.939 121.223 0.084 0.000 2.642 81 L HA 0.254 4.594 4.340 0.000 0.000 0.233 81 L C 1.061 177.961 176.870 0.050 0.000 1.077 81 L CA 0.251 55.141 54.840 0.084 0.000 0.879 81 L CB 0.710 42.832 42.059 0.106 0.000 1.151 81 L HN 0.140 nan 8.230 nan 0.000 0.495 82 G N 0.683 109.498 108.800 0.026 0.000 2.610 82 G HA2 -0.225 3.735 3.960 0.000 0.000 0.304 82 G HA3 -0.225 3.735 3.960 0.000 0.000 0.304 82 G C 0.153 175.039 174.900 -0.023 0.000 1.309 82 G CA -0.076 45.027 45.100 0.005 0.000 0.906 82 G HN 0.167 nan 8.290 nan 0.000 0.521 83 E N -0.104 120.081 120.200 -0.025 0.000 2.160 83 E HA -0.034 4.316 4.350 0.000 0.000 0.195 83 E C 2.871 179.436 176.600 -0.058 0.000 0.991 83 E CA 1.585 57.959 56.400 -0.043 0.000 0.810 83 E CB -0.188 29.495 29.700 -0.028 0.000 0.742 83 E HN 0.880 nan 8.360 nan 0.000 0.466 84 A N 1.146 123.949 122.820 -0.028 0.000 2.070 84 A HA -0.048 4.272 4.320 0.000 0.000 0.220 84 A C 2.278 179.828 177.584 -0.057 0.000 1.159 84 A CA 1.327 53.360 52.037 -0.006 0.000 0.656 84 A CB -0.384 18.643 19.000 0.046 0.000 0.800 84 A HN 0.284 nan 8.150 nan 0.000 0.453 85 A N -0.500 122.232 122.820 -0.146 0.000 2.119 85 A HA 0.347 4.667 4.320 0.000 0.000 0.217 85 A C 2.138 179.254 177.584 -0.780 0.000 1.153 85 A CA 1.258 53.003 52.037 -0.487 0.000 0.692 85 A CB -0.561 18.292 19.000 -0.244 0.000 0.799 85 A HN 0.954 nan 8.150 nan 0.000 0.458 86 A N -0.507 122.080 122.820 -0.388 0.000 2.235 86 A HA 0.403 4.723 4.320 0.000 0.000 0.208 86 A C 2.041 179.469 177.584 -0.261 0.000 1.172 86 A CA 1.070 52.923 52.037 -0.306 0.000 0.786 86 A CB -0.549 18.354 19.000 -0.162 0.000 0.804 86 A HN 0.866 nan 8.150 nan 0.000 0.479 87 A N -0.529 122.143 122.820 -0.246 0.000 2.168 87 A HA 0.399 4.719 4.320 0.000 0.000 0.215 87 A C 0.558 178.170 177.584 0.048 0.000 1.152 87 A CA 0.751 52.759 52.037 -0.048 0.000 0.716 87 A CB -0.530 18.519 19.000 0.082 0.000 0.794 87 A HN 0.938 nan 8.150 nan 0.000 0.465 88 F N -3.806 116.131 119.950 -0.022 0.000 2.662 88 F HA 0.791 5.318 4.527 0.000 0.000 0.312 88 F C -0.634 175.146 175.800 -0.033 0.000 1.113 88 F CA -1.673 56.310 58.000 -0.028 0.000 0.951 88 F CB 1.147 40.127 39.000 -0.033 0.000 1.344 88 F HN -0.236 nan 8.300 nan 0.000 0.462 89 R N 1.320 121.940 120.500 0.200 0.000 2.561 89 R HA 0.684 5.024 4.340 0.000 0.000 0.297 89 R C -1.591 174.810 176.300 0.168 0.000 0.969 89 R CA -1.161 55.003 56.100 0.106 0.000 0.879 89 R CB 2.617 32.929 30.300 0.021 0.000 1.178 89 R HN 0.635 nan 8.270 nan 0.000 0.445 90 V N 3.631 123.615 119.914 0.118 0.000 2.530 90 V HA 0.183 4.303 4.120 0.000 0.000 0.282 90 V C 0.371 176.449 176.094 -0.027 0.000 1.048 90 V CA -0.042 62.275 62.300 0.027 0.000 0.997 90 V CB 1.159 32.928 31.823 -0.090 0.000 0.987 90 V HN 0.670 nan 8.190 nan 0.000 0.477 91 E N 2.696 122.922 120.200 0.044 0.000 2.393 91 E HA 0.419 4.769 4.350 0.000 0.000 0.265 91 E C 0.639 177.353 176.600 0.190 0.000 0.941 91 E CA -1.110 55.332 56.400 0.068 0.000 0.801 91 E CB 1.413 31.147 29.700 0.056 0.000 1.313 91 E HN 0.397 nan 8.360 nan 0.000 0.435 92 R N 0.484 121.079 120.500 0.159 0.000 2.127 92 R HA -0.127 4.213 4.340 0.000 0.000 0.238 92 R C 1.829 178.229 176.300 0.166 0.000 1.134 92 R CA 2.572 58.780 56.100 0.180 0.000 0.975 92 R CB -1.056 29.276 30.300 0.053 0.000 0.865 92 R HN 0.684 nan 8.270 nan 0.000 0.447 93 T N -2.171 112.454 114.554 0.119 0.000 2.977 93 T HA -0.073 4.277 4.350 0.000 0.000 0.271 93 T C 0.899 175.667 174.700 0.114 0.000 1.105 93 T CA 1.375 63.532 62.100 0.095 0.000 1.116 93 T CB -0.168 68.737 68.868 0.062 0.000 0.878 93 T HN 0.198 nan 8.240 nan 0.000 0.509 94 D N -0.140 120.364 120.400 0.174 0.000 2.350 94 D HA 0.105 4.745 4.640 0.000 0.000 0.213 94 D C 0.248 176.631 176.300 0.138 0.000 1.031 94 D CA -0.189 53.912 54.000 0.169 0.000 0.861 94 D CB -0.198 40.722 40.800 0.200 0.000 0.926 94 D HN 0.554 nan 8.370 nan 0.000 0.520 95 Y N 2.150 122.417 120.300 -0.054 0.000 2.610 95 Y HA -0.032 4.518 4.550 -0.000 0.000 0.332 95 Y C 1.156 176.894 175.900 -0.270 0.000 1.201 95 Y CA 0.461 58.271 58.100 -0.483 0.000 1.465 95 Y CB 0.620 38.824 38.460 -0.427 0.000 1.283 95 Y HN -0.313 nan 8.280 nan 0.000 0.563 96 R N 2.353 122.223 120.500 -1.051 0.000 2.320 96 R HA 0.219 4.559 4.340 0.000 0.000 0.193 96 R C -0.431 175.374 176.300 -0.825 0.000 0.885 96 R CA 0.883 56.586 56.100 -0.662 0.000 1.085 96 R CB -0.255 29.895 30.300 -0.251 0.000 1.253 96 R HN 0.695 nan 8.270 nan 0.000 0.636 97 S N -0.788 114.309 115.700 -1.006 0.000 2.587 97 S HA 0.627 5.097 4.470 0.000 0.000 0.269 97 S C -1.108 173.405 174.600 -0.144 0.000 1.154 97 S CA -0.720 57.209 58.200 -0.451 0.000 0.824 97 S CB 2.337 65.471 63.200 -0.111 0.000 1.118 97 S HN -0.048 nan 8.310 nan 0.000 0.462 98 S N 0.687 116.376 115.700 -0.018 0.000 2.538 98 S HA 0.734 5.204 4.470 0.000 0.000 0.288 98 S C -1.593 172.870 174.600 -0.229 0.000 1.108 98 S CA -0.624 57.599 58.200 0.038 0.000 0.971 98 S CB 0.973 64.291 63.200 0.196 0.000 1.041 98 S HN 0.773 nan 8.310 nan 0.000 0.483 99 H N -0.126 118.918 119.070 -0.043 0.000 2.768 99 H HA 0.665 5.221 4.556 -0.000 0.000 0.371 99 H C -1.103 174.211 175.328 -0.022 0.000 1.151 99 H CA -0.601 55.427 56.048 -0.033 0.000 1.165 99 H CB 1.497 31.239 29.762 -0.034 0.000 1.722 99 H HN 0.350 nan 8.280 nan 0.000 0.543 100 V N 2.444 122.431 119.914 0.123 0.000 2.444 100 V HA 0.553 4.673 4.120 0.000 0.000 0.294 100 V C 0.672 176.851 176.094 0.141 0.000 1.022 100 V CA -0.493 61.892 62.300 0.142 0.000 0.850 100 V CB 1.578 33.482 31.823 0.135 0.000 0.992 100 V HN 0.965 nan 8.190 nan 0.000 0.426 101 G N 3.007 111.887 108.800 0.132 0.000 2.532 101 G HA2 0.547 4.507 3.960 0.000 0.000 0.291 101 G HA3 0.547 4.507 3.960 0.000 0.000 0.291 101 G C 0.180 175.136 174.900 0.094 0.000 1.349 101 G CA -0.064 45.090 45.100 0.090 0.000 1.038 101 G HN 0.858 nan 8.290 nan 0.000 0.518 102 S N -1.576 114.161 115.700 0.061 0.000 2.617 102 S HA 0.691 5.161 4.470 0.000 0.000 0.269 102 S C 0.921 175.542 174.600 0.034 0.000 1.292 102 S CA 0.584 58.814 58.200 0.050 0.000 1.010 102 S CB 1.003 64.223 63.200 0.033 0.000 0.944 102 S HN 2.484 nan 8.310 nan 0.000 0.536 103 G N 1.580 110.390 108.800 0.016 0.000 2.603 103 G HA2 -0.123 3.837 3.960 0.000 0.000 0.245 103 G HA3 -0.123 3.837 3.960 0.000 0.000 0.245 103 G C -2.618 172.253 174.900 -0.048 0.000 1.195 103 G CA -0.392 44.703 45.100 -0.008 0.000 0.953 103 G HN 0.917 nan 8.290 nan 0.000 0.566 104 P HA 0.449 nan 4.420 nan 0.000 0.269 104 P C -0.032 177.136 177.300 -0.220 0.000 1.215 104 P CA -0.135 62.900 63.100 -0.108 0.000 0.780 104 P CB 0.202 31.884 31.700 -0.029 0.000 0.898 105 R N 1.032 121.256 120.500 -0.460 0.000 2.853 105 R HA 0.265 4.605 4.340 0.000 0.000 0.238 105 R C -0.801 175.282 176.300 -0.362 0.000 1.538 105 R CA -0.086 55.392 56.100 -1.038 0.000 1.166 105 R CB -0.465 28.972 30.300 -1.437 0.000 1.201 105 R HN 0.215 nan 8.270 nan 0.000 0.606 106 V N 2.429 122.365 119.914 0.036 0.000 2.638 106 V HA 0.272 4.392 4.120 0.000 0.000 0.306 106 V C -0.505 175.786 176.094 0.330 0.000 1.052 106 V CA -0.925 61.530 62.300 0.259 0.000 0.885 106 V CB 2.318 34.284 31.823 0.238 0.000 0.999 106 V HN 0.245 nan 8.190 nan 0.000 0.424 107 V N 4.471 124.497 119.914 0.185 0.000 2.459 107 V HA 0.896 5.016 4.120 0.000 0.000 0.295 107 V C 0.217 176.223 176.094 -0.145 0.000 1.029 107 V CA -0.177 62.103 62.300 -0.033 0.000 0.874 107 V CB 1.623 33.302 31.823 -0.239 0.000 0.985 107 V HN 1.119 nan 8.190 nan 0.000 0.438 108 A N 6.482 129.239 122.820 -0.106 0.000 2.256 108 A HA 0.667 4.987 4.320 0.000 0.000 0.317 108 A C -0.366 177.209 177.584 -0.015 0.000 1.318 108 A CA -0.532 51.511 52.037 0.009 0.000 0.894 108 A CB 0.130 19.215 19.000 0.140 0.000 1.165 108 A HN 0.966 nan 8.150 nan 0.000 0.525 109 H N 1.568 120.832 119.070 0.322 0.000 2.473 109 H HA 0.447 5.003 4.556 -0.000 0.000 0.327 109 H C -1.489 174.069 175.328 0.383 0.000 1.105 109 H CA -0.063 56.190 56.048 0.342 0.000 1.280 109 H CB 1.578 31.595 29.762 0.425 0.000 1.450 109 H HN 0.592 nan 8.280 nan 0.000 0.492 110 F N 2.830 122.826 119.950 0.077 0.000 2.520 110 F HA 0.375 4.902 4.527 -0.000 0.000 0.322 110 F C -1.427 174.217 175.800 -0.260 0.000 1.103 110 F CA -0.844 57.159 58.000 0.005 0.000 0.926 110 F CB 1.056 40.008 39.000 -0.080 0.000 1.154 110 F HN 0.386 nan 8.300 nan 0.000 0.453 111 Y N 2.716 122.534 120.300 -0.804 0.000 2.545 111 Y HA 0.769 5.319 4.550 0.000 0.000 0.348 111 Y C -0.513 174.897 175.900 -0.816 0.000 1.002 111 Y CA -1.353 56.407 58.100 -0.568 0.000 1.039 111 Y CB 2.166 40.476 38.460 -0.249 0.000 1.271 111 Y HN 0.718 nan 8.280 nan 0.000 0.467 112 A N 2.365 125.027 122.820 -0.263 0.000 2.343 112 A HA 0.760 5.080 4.320 0.000 0.000 0.308 112 A C -1.485 176.107 177.584 0.012 0.000 1.092 112 A CA -0.833 51.102 52.037 -0.169 0.000 0.751 112 A CB 1.442 20.359 19.000 -0.139 0.000 1.203 112 A HN 0.553 nan 8.150 nan 0.000 0.452 113 K N 1.831 122.243 120.400 0.021 0.000 2.463 113 K HA 0.426 4.746 4.320 0.000 0.000 0.255 113 K C -0.475 175.975 176.600 -0.249 0.000 0.942 113 K CA -0.420 55.822 56.287 -0.075 0.000 0.814 113 K CB 1.106 33.519 32.500 -0.145 0.000 1.122 113 K HN 0.712 nan 8.250 nan 0.000 0.425 114 R N 5.252 125.529 120.500 -0.372 0.000 2.340 114 R HA 0.373 4.713 4.340 0.000 0.000 0.300 114 R C -0.737 175.256 176.300 -0.511 0.000 1.069 114 R CA -0.259 55.381 56.100 -0.766 0.000 0.984 114 R CB 0.334 30.312 30.300 -0.537 0.000 1.003 114 R HN 0.659 nan 8.270 nan 0.000 0.459 115 L N 2.214 123.125 121.223 -0.520 0.000 2.286 115 L HA 0.464 4.804 4.340 0.000 0.000 0.265 115 L C 0.516 177.250 176.870 -0.227 0.000 1.012 115 L CA -1.192 53.435 54.840 -0.355 0.000 0.818 115 L CB 2.099 43.936 42.059 -0.370 0.000 1.337 115 L HN 0.741 nan 8.230 nan 0.000 0.438 116 T N -1.760 112.713 114.554 -0.135 0.000 2.868 116 T HA 0.140 4.490 4.350 0.000 0.000 0.292 116 T C 0.855 175.521 174.700 -0.058 0.000 1.028 116 T CA -0.546 61.508 62.100 -0.077 0.000 1.059 116 T CB 1.060 69.904 68.868 -0.040 0.000 0.991 116 T HN 0.462 nan 8.240 nan 0.000 0.531 117 L N 0.691 121.895 121.223 -0.032 0.000 2.083 117 L HA -0.020 4.320 4.340 0.000 0.000 0.209 117 L C 2.561 179.428 176.870 -0.005 0.000 1.083 117 L CA 1.749 56.581 54.840 -0.013 0.000 0.752 117 L CB -1.003 41.052 42.059 -0.006 0.000 0.899 117 L HN 0.715 nan 8.230 nan 0.000 0.433 118 E N -0.036 120.161 120.200 -0.004 0.000 2.077 118 E HA -0.241 4.109 4.350 0.000 0.000 0.193 118 E C 2.100 178.711 176.600 0.018 0.000 0.989 118 E CA 1.445 57.849 56.400 0.007 0.000 0.800 118 E CB -0.119 29.585 29.700 0.006 0.000 0.746 118 E HN 0.655 nan 8.360 nan 0.000 0.452 119 E N 0.673 120.882 120.200 0.014 0.000 2.077 119 E HA -0.155 4.195 4.350 0.000 0.000 0.193 119 E C 2.269 178.899 176.600 0.051 0.000 0.989 119 E CA 0.641 57.068 56.400 0.045 0.000 0.800 119 E CB -0.122 29.595 29.700 0.029 0.000 0.746 119 E HN 0.123 nan 8.360 nan 0.000 0.452 120 L N 0.623 121.850 121.223 0.006 0.000 2.027 120 L HA -0.160 4.180 4.340 0.000 0.000 0.206 120 L C 2.328 179.224 176.870 0.044 0.000 1.074 120 L CA 0.761 55.612 54.840 0.018 0.000 0.745 120 L CB -0.112 41.945 42.059 -0.003 0.000 0.898 120 L HN 0.157 nan 8.230 nan 0.000 0.433 121 L N 0.155 121.398 121.223 0.032 0.000 2.079 121 L HA -0.185 4.155 4.340 0.000 0.000 0.210 121 L C 2.560 179.453 176.870 0.038 0.000 1.081 121 L CA 2.077 56.937 54.840 0.032 0.000 0.752 121 L CB -0.897 41.175 42.059 0.022 0.000 0.896 121 L HN 0.315 nan 8.230 nan 0.000 0.433 122 A N -1.485 121.362 122.820 0.044 0.000 1.933 122 A HA -0.135 4.185 4.320 0.000 0.000 0.218 122 A C 2.270 179.889 177.584 0.059 0.000 1.175 122 A CA 1.823 53.888 52.037 0.047 0.000 0.628 122 A CB -0.999 18.033 19.000 0.053 0.000 0.814 122 A HN 0.289 nan 8.150 nan 0.000 0.444 123 V N 0.224 120.192 119.914 0.090 0.000 2.255 123 V HA -0.305 3.815 4.120 0.000 0.000 0.247 123 V C 2.424 178.562 176.094 0.072 0.000 1.051 123 V CA 2.404 64.767 62.300 0.106 0.000 1.018 123 V CB -0.936 30.984 31.823 0.162 0.000 0.641 123 V HN 0.659 nan 8.190 nan 0.000 0.445 124 E N 0.396 120.634 120.200 0.063 0.000 2.085 124 E HA -0.220 4.130 4.350 0.000 0.000 0.194 124 E C 2.265 178.879 176.600 0.023 0.000 0.994 124 E CA 1.390 57.818 56.400 0.047 0.000 0.801 124 E CB -0.383 29.344 29.700 0.045 0.000 0.743 124 E HN 0.602 nan 8.360 nan 0.000 0.453 125 A N 0.784 123.616 122.820 0.020 0.000 2.015 125 A HA -0.043 4.277 4.320 0.000 0.000 0.219 125 A C 2.219 179.797 177.584 -0.009 0.000 1.163 125 A CA 1.494 53.534 52.037 0.005 0.000 0.646 125 A CB -0.387 18.619 19.000 0.010 0.000 0.806 125 A HN 0.335 nan 8.150 nan 0.000 0.448 126 G N -1.859 106.939 108.800 -0.003 0.000 3.126 126 G HA2 0.337 4.297 3.960 0.000 0.000 0.224 126 G HA3 0.337 4.297 3.960 0.000 0.000 0.224 126 G C 1.309 176.190 174.900 -0.032 0.000 1.142 126 G CA 0.846 45.938 45.100 -0.015 0.000 0.759 126 G HN 0.611 nan 8.290 nan 0.000 0.550 127 A N 1.204 124.005 122.820 -0.033 0.000 2.019 127 A HA -0.034 4.286 4.320 0.000 0.000 0.219 127 A C 2.571 180.065 177.584 -0.150 0.000 1.164 127 A CA 2.324 54.342 52.037 -0.033 0.000 0.644 127 A CB -0.851 18.159 19.000 0.017 0.000 0.805 127 A HN 0.485 nan 8.150 nan 0.000 0.449 128 T N -2.538 111.831 114.554 -0.308 0.000 3.007 128 T HA -0.073 4.277 4.350 0.000 0.000 0.270 128 T C 1.578 176.128 174.700 -0.250 0.000 1.107 128 T CA 1.212 62.926 62.100 -0.644 0.000 1.118 128 T CB -0.343 68.217 68.868 -0.513 0.000 0.889 128 T HN 0.560 nan 8.240 nan 0.000 0.506 129 R N 0.867 121.305 120.500 -0.102 0.000 2.317 129 R HA 0.509 4.849 4.340 0.000 0.000 0.208 129 R C 1.028 177.337 176.300 0.016 0.000 0.914 129 R CA 0.090 56.176 56.100 -0.023 0.000 1.060 129 R CB 0.091 30.379 30.300 -0.020 0.000 1.015 129 R HN 0.454 nan 8.270 nan 0.000 0.498 130 A N 1.771 124.609 122.820 0.032 0.000 2.445 130 A HA 0.002 4.322 4.320 0.000 0.000 0.242 130 A C 1.261 178.897 177.584 0.086 0.000 1.075 130 A CA -0.132 51.942 52.037 0.061 0.000 0.777 130 A CB 0.463 19.511 19.000 0.080 0.000 1.013 130 A HN 0.249 nan 8.150 nan 0.000 0.493 131 K N 0.438 120.876 120.400 0.062 0.000 2.059 131 K HA -0.235 4.085 4.320 0.000 0.000 0.212 131 K C 0.362 177.004 176.600 0.070 0.000 1.050 131 K CA 2.387 58.708 56.287 0.056 0.000 0.927 131 K CB -0.142 32.382 32.500 0.040 0.000 0.714 131 K HN 0.743 nan 8.250 nan 0.000 0.447 132 D N -0.426 120.025 120.400 0.085 0.000 2.355 132 D HA -0.045 4.595 4.640 0.000 0.000 0.218 132 D C -0.048 176.312 176.300 0.100 0.000 1.004 132 D CA 0.384 54.433 54.000 0.083 0.000 0.880 132 D CB -0.319 40.538 40.800 0.094 0.000 0.911 132 D HN 0.353 nan 8.370 nan 0.000 0.528 133 H N -0.029 119.068 119.070 0.044 0.000 2.929 133 H HA 0.334 4.890 4.556 -0.000 0.000 0.317 133 H C 1.522 176.873 175.328 0.040 0.000 1.031 133 H CA 1.061 57.136 56.048 0.045 0.000 1.466 133 H CB 0.308 30.093 29.762 0.039 0.000 1.482 133 H HN 0.162 nan 8.280 nan 0.000 0.561 134 G N 3.297 111.733 108.800 -0.606 0.000 2.162 134 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 134 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 134 G C 0.194 175.014 174.900 -0.134 0.000 0.976 134 G CA 0.747 45.619 45.100 -0.381 0.000 0.655 134 G HN 0.577 nan 8.290 nan 0.000 0.533 135 L N -1.647 119.533 121.223 -0.072 0.000 3.517 135 L HA 0.430 4.770 4.340 0.000 0.000 0.192 135 L C 2.290 179.172 176.870 0.020 0.000 1.303 135 L CA 0.119 54.941 54.840 -0.030 0.000 1.685 135 L CB -0.524 41.515 42.059 -0.032 0.000 1.877 135 L HN 0.047 nan 8.230 nan 0.000 0.882 136 E N 0.096 120.313 120.200 0.028 0.000 2.208 136 E HA -0.016 4.334 4.350 0.000 0.000 0.193 136 E C -0.275 176.475 176.600 0.249 0.000 0.988 136 E CA 0.600 57.093 56.400 0.155 0.000 0.828 136 E CB 0.437 30.192 29.700 0.092 0.000 0.763 136 E HN 0.084 nan 8.360 nan 0.000 0.478 137 V N 2.122 122.116 119.914 0.133 0.000 2.357 137 V HA 0.107 4.227 4.120 0.000 0.000 0.284 137 V C 0.787 176.902 176.094 0.034 0.000 1.018 137 V CA -0.137 62.231 62.300 0.115 0.000 0.841 137 V CB 1.539 33.448 31.823 0.143 0.000 0.991 137 V HN 0.162 nan 8.190 nan 0.000 0.437 138 L N 3.764 125.004 121.223 0.028 0.000 2.529 138 L HA 0.523 4.863 4.340 0.000 0.000 0.223 138 L C 1.012 177.896 176.870 0.025 0.000 1.113 138 L CA 0.701 55.526 54.840 -0.025 0.000 0.861 138 L CB 0.156 42.206 42.059 -0.015 0.000 1.012 138 L HN 0.854 nan 8.230 nan 0.000 0.461 139 G N 0.024 108.877 108.800 0.089 0.000 2.368 139 G HA2 0.237 4.197 3.960 0.000 0.000 0.303 139 G HA3 0.237 4.197 3.960 0.000 0.000 0.303 139 G C -1.408 173.553 174.900 0.103 0.000 1.590 139 G CA -0.919 44.261 45.100 0.134 0.000 0.938 139 G HN -0.128 nan 8.290 nan 0.000 0.675 140 L N 0.495 121.783 121.223 0.108 0.000 2.357 140 L HA 0.783 5.123 4.340 0.000 0.000 0.273 140 L C 0.671 177.590 176.870 0.082 0.000 1.080 140 L CA -1.111 53.785 54.840 0.094 0.000 0.803 140 L CB 1.447 43.564 42.059 0.098 0.000 1.174 140 L HN 0.746 nan 8.230 nan 0.000 0.443 141 V N 0.129 120.094 119.914 0.085 0.000 3.007 141 V HA 0.598 4.718 4.120 0.000 0.000 0.311 141 V C -0.470 175.669 176.094 0.075 0.000 1.120 141 V CA -1.095 61.259 62.300 0.090 0.000 0.980 141 V CB 2.016 33.918 31.823 0.132 0.000 1.033 141 V HN 0.723 nan 8.190 nan 0.000 0.429 142 R N 1.582 122.106 120.500 0.039 0.000 2.500 142 R HA 0.724 5.064 4.340 0.000 0.000 0.275 142 R C -0.945 175.253 176.300 -0.170 0.000 1.051 142 R CA -0.697 55.394 56.100 -0.016 0.000 1.088 142 R CB 1.954 32.254 30.300 -0.001 0.000 1.063 142 R HN 0.694 nan 8.270 nan 0.000 0.511 143 V N 4.466 124.208 119.914 -0.287 0.000 2.406 143 V HA 0.200 4.320 4.120 0.000 0.000 0.272 143 V C -1.844 173.930 176.094 -0.532 0.000 1.043 143 V CA -1.741 60.133 62.300 -0.711 0.000 0.915 143 V CB 1.093 32.597 31.823 -0.531 0.000 0.988 143 V HN 0.696 nan 8.190 nan 0.000 0.466 144 P HA 0.258 nan 4.420 nan 0.000 0.282 144 P C 0.252 177.129 177.300 -0.706 0.000 1.262 144 P CA -0.086 62.603 63.100 -0.685 0.000 0.773 144 P CB 1.260 32.552 31.700 -0.680 0.000 0.879 145 L N 2.464 123.324 121.223 -0.605 0.000 2.554 145 L HA 0.103 4.443 4.340 0.000 0.000 0.225 145 L C 0.837 177.572 176.870 -0.225 0.000 1.104 145 L CA -0.089 54.579 54.840 -0.287 0.000 0.866 145 L CB -0.449 41.575 42.059 -0.060 0.000 1.047 145 L HN 0.383 nan 8.230 nan 0.000 0.468 146 Y N -1.638 118.652 120.300 -0.016 0.000 2.374 146 Y HA 0.594 5.144 4.550 -0.000 0.000 0.322 146 Y C 0.084 175.992 175.900 0.014 0.000 1.275 146 Y CA -1.341 56.758 58.100 -0.001 0.000 1.307 146 Y CB 0.065 38.518 38.460 -0.011 0.000 1.282 146 Y HN -0.298 nan 8.280 nan 0.000 0.509 147 T N 3.229 117.917 114.554 0.223 0.000 2.792 147 T HA 0.481 4.831 4.350 0.000 0.000 0.280 147 T C -0.038 174.793 174.700 0.219 0.000 0.990 147 T CA -0.719 61.485 62.100 0.174 0.000 0.960 147 T CB 0.636 69.559 68.868 0.092 0.000 0.939 147 T HN 0.565 nan 8.240 nan 0.000 0.439 148 L N 2.271 123.629 121.223 0.225 0.000 2.479 148 L HA 0.400 4.740 4.340 0.000 0.000 0.248 148 L C 2.225 179.163 176.870 0.114 0.000 1.205 148 L CA -0.685 54.263 54.840 0.181 0.000 0.817 148 L CB 0.373 42.548 42.059 0.194 0.000 1.162 148 L HN 0.616 nan 8.230 nan 0.000 0.486 149 R N 0.503 121.056 120.500 0.089 0.000 2.127 149 R HA -0.161 4.179 4.340 0.000 0.000 0.238 149 R C 1.403 177.733 176.300 0.050 0.000 1.134 149 R CA 1.583 57.718 56.100 0.059 0.000 0.975 149 R CB -0.353 29.971 30.300 0.041 0.000 0.865 149 R HN 0.767 nan 8.270 nan 0.000 0.447 150 D N -0.891 119.541 120.400 0.055 0.000 2.392 150 D HA -0.029 4.611 4.640 0.000 0.000 0.228 150 D C 1.155 177.482 176.300 0.046 0.000 1.003 150 D CA 0.967 54.994 54.000 0.045 0.000 0.917 150 D CB -0.170 40.656 40.800 0.044 0.000 0.890 150 D HN 0.290 nan 8.370 nan 0.000 0.532 151 G N -1.154 107.679 108.800 0.055 0.000 2.162 151 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 151 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 151 G C 0.812 175.743 174.900 0.051 0.000 0.976 151 G CA 0.512 45.642 45.100 0.050 0.000 0.655 151 G HN 0.421 nan 8.290 nan 0.000 0.533 152 V N -0.192 119.759 119.914 0.061 0.000 3.102 152 V HA 0.464 4.584 4.120 0.000 0.000 0.225 152 V C 2.043 178.183 176.094 0.076 0.000 1.301 152 V CA 1.000 63.335 62.300 0.058 0.000 1.308 152 V CB -0.199 31.653 31.823 0.048 0.000 1.129 152 V HN 0.858 nan 8.190 nan 0.000 0.502 153 G N 0.019 108.876 108.800 0.095 0.000 2.484 153 G HA2 0.436 4.396 3.960 0.000 0.000 0.235 153 G HA3 0.436 4.396 3.960 0.000 0.000 0.235 153 G C 0.675 175.664 174.900 0.148 0.000 1.282 153 G CA 1.097 46.272 45.100 0.126 0.000 0.857 153 G HN 1.153 nan 8.290 nan 0.000 0.571 154 G N 0.985 109.867 108.800 0.136 0.000 2.513 154 G HA2 -0.062 3.898 3.960 0.000 0.000 0.227 154 G HA3 -0.062 3.898 3.960 0.000 0.000 0.227 154 G C 0.962 175.842 174.900 -0.035 0.000 1.176 154 G CA 0.413 45.519 45.100 0.010 0.000 0.967 154 G HN 1.551 nan 8.290 nan 0.000 0.587 155 L N 2.642 123.782 121.223 -0.137 0.000 2.013 155 L HA 0.093 4.433 4.340 0.000 0.000 0.212 155 L C 0.430 177.346 176.870 0.076 0.000 1.073 155 L CA 3.666 58.475 54.840 -0.051 0.000 0.753 155 L CB -1.350 40.646 42.059 -0.104 0.000 0.890 155 L HN 0.439 nan 8.230 nan 0.000 0.432 156 P HA -0.099 nan 4.420 nan 0.000 0.217 156 P C 1.583 178.933 177.300 0.083 0.000 1.150 156 P CA 1.748 64.884 63.100 0.060 0.000 0.832 156 P CB -0.114 31.613 31.700 0.045 0.000 0.787 157 T N -1.120 113.491 114.554 0.096 0.000 2.812 157 T HA -0.104 4.246 4.350 0.000 0.000 0.264 157 T C 1.428 176.201 174.700 0.121 0.000 1.042 157 T CA 0.775 62.930 62.100 0.092 0.000 1.140 157 T CB -1.031 67.889 68.868 0.088 0.000 0.870 157 T HN 0.008 nan 8.240 nan 0.000 0.445 158 F N 1.831 121.795 119.950 0.023 0.000 2.120 158 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 158 F C 1.753 177.649 175.800 0.160 0.000 1.095 158 F CA 1.226 59.256 58.000 0.050 0.000 1.249 158 F CB -0.386 38.627 39.000 0.021 0.000 0.995 158 F HN 0.059 nan 8.300 nan 0.000 0.480 159 L N -0.071 121.312 121.223 0.268 0.000 2.465 159 L HA -0.110 4.230 4.340 0.000 0.000 0.224 159 L C 1.820 178.784 176.870 0.157 0.000 1.145 159 L CA 0.566 55.521 54.840 0.192 0.000 0.834 159 L CB -0.551 41.552 42.059 0.074 0.000 0.944 159 L HN 0.081 nan 8.230 nan 0.000 0.451 160 E N 0.040 120.291 120.200 0.085 0.000 2.481 160 E HA 0.024 4.374 4.350 0.000 0.000 0.195 160 E C 0.287 176.883 176.600 -0.008 0.000 1.047 160 E CA 0.029 56.453 56.400 0.040 0.000 0.867 160 E CB -0.219 29.489 29.700 0.014 0.000 0.858 160 E HN 0.593 nan 8.360 nan 0.000 0.513 161 N N 0.441 119.086 118.700 -0.092 0.000 2.288 161 N HA 0.048 4.788 4.740 0.000 0.000 0.237 161 N C -0.317 175.016 175.510 -0.295 0.000 1.311 161 N CA 0.138 53.004 53.050 -0.306 0.000 0.909 161 N CB 0.522 38.617 38.487 -0.652 0.000 1.167 161 N HN -0.214 nan 8.380 nan 0.000 0.476 162 S N 0.486 115.948 115.700 -0.397 0.000 2.523 162 S HA 0.363 4.833 4.470 0.000 0.000 0.275 162 S C -0.852 173.432 174.600 -0.527 0.000 1.281 162 S CA -0.276 57.749 58.200 -0.291 0.000 1.050 162 S CB -0.136 62.927 63.200 -0.229 0.000 0.937 162 S HN 0.266 nan 8.310 nan 0.000 0.492 163 F N 1.455 121.295 119.950 -0.182 0.000 2.546 163 F HA 0.534 5.061 4.527 0.000 0.000 0.320 163 F C 0.051 175.753 175.800 -0.162 0.000 1.076 163 F CA -1.137 56.749 58.000 -0.189 0.000 0.928 163 F CB 1.040 39.933 39.000 -0.178 0.000 1.189 163 F HN 0.346 nan 8.300 nan 0.000 0.465 164 I N 2.465 123.034 120.570 -0.000 0.000 2.441 164 I HA 0.532 4.702 4.170 0.000 0.000 0.287 164 I C 0.807 176.906 176.117 -0.031 0.000 1.049 164 I CA 0.710 61.979 61.300 -0.051 0.000 1.381 164 I CB 0.266 38.204 38.000 -0.104 0.000 1.409 164 I HN 0.804 nan 8.210 nan 0.000 0.523 165 G N 5.327 114.106 108.800 -0.036 0.000 2.672 165 G HA2 -0.387 3.573 3.960 0.000 0.000 0.324 165 G HA3 -0.387 3.573 3.960 0.000 0.000 0.324 165 G C 0.649 175.503 174.900 -0.076 0.000 1.286 165 G CA 0.797 45.870 45.100 -0.044 0.000 1.004 165 G HN 1.437 nan 8.290 nan 0.000 0.548 166 S N 0.643 116.269 115.700 -0.123 0.000 2.614 166 S HA 0.598 5.068 4.470 0.000 0.000 0.230 166 S C 2.112 176.573 174.600 -0.232 0.000 0.952 166 S CA 0.842 58.909 58.200 -0.220 0.000 0.949 166 S CB 0.545 63.527 63.200 -0.363 0.000 0.786 166 S HN 1.839 nan 8.310 nan 0.000 0.478 167 A N 2.693 125.443 122.820 -0.116 0.000 1.940 167 A HA -0.085 4.235 4.320 0.000 0.000 0.219 167 A C 2.292 179.809 177.584 -0.112 0.000 1.176 167 A CA 1.425 53.456 52.037 -0.010 0.000 0.631 167 A CB -0.654 18.405 19.000 0.098 0.000 0.814 167 A HN 0.584 nan 8.150 nan 0.000 0.446 168 R N -0.482 119.816 120.500 -0.337 0.000 2.092 168 R HA -0.160 4.180 4.340 0.000 0.000 0.231 168 R C 1.888 177.967 176.300 -0.369 0.000 1.119 168 R CA 1.752 57.465 56.100 -0.644 0.000 0.970 168 R CB -0.157 29.642 30.300 -0.834 0.000 0.864 168 R HN 0.518 nan 8.270 nan 0.000 0.440 169 E N 0.374 120.388 120.200 -0.309 0.000 2.072 169 E HA -0.165 4.186 4.350 0.000 0.000 0.191 169 E C 2.045 178.467 176.600 -0.296 0.000 0.985 169 E CA 1.257 57.494 56.400 -0.273 0.000 0.801 169 E CB -0.021 29.509 29.700 -0.283 0.000 0.750 169 E HN 0.407 nan 8.360 nan 0.000 0.452 170 Q N -0.120 119.432 119.800 -0.414 0.000 2.084 170 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 170 Q C 2.166 177.913 176.000 -0.421 0.000 0.978 170 Q CA 1.101 56.500 55.803 -0.673 0.000 0.844 170 Q CB -0.217 27.689 28.738 -1.387 0.000 0.898 170 Q HN 0.203 nan 8.270 nan 0.000 0.426 171 L N 0.680 121.826 121.223 -0.129 0.000 1.989 171 L HA -0.195 4.145 4.340 0.000 0.000 0.211 171 L C 1.954 178.805 176.870 -0.032 0.000 1.071 171 L CA 1.736 56.632 54.840 0.093 0.000 0.749 171 L CB -0.527 41.641 42.059 0.181 0.000 0.890 171 L HN 0.208 nan 8.230 nan 0.000 0.431 172 L N -0.616 120.546 121.223 -0.102 0.000 2.083 172 L HA -0.212 4.128 4.340 0.000 0.000 0.209 172 L C 2.611 179.427 176.870 -0.089 0.000 1.083 172 L CA 1.653 56.436 54.840 -0.096 0.000 0.752 172 L CB -0.581 41.407 42.059 -0.118 0.000 0.899 172 L HN 0.476 nan 8.230 nan 0.000 0.433 173 E N 0.357 120.493 120.200 -0.105 0.000 2.077 173 E HA -0.250 4.100 4.350 0.000 0.000 0.193 173 E C 2.206 178.762 176.600 -0.074 0.000 0.989 173 E CA 1.224 57.573 56.400 -0.084 0.000 0.800 173 E CB 0.015 29.663 29.700 -0.086 0.000 0.746 173 E HN 0.460 nan 8.360 nan 0.000 0.452 174 A N 1.078 123.860 122.820 -0.064 0.000 1.898 174 A HA -0.125 4.195 4.320 0.000 0.000 0.216 174 A C 2.212 179.712 177.584 -0.141 0.000 1.181 174 A CA 1.059 53.048 52.037 -0.079 0.000 0.620 174 A CB -0.611 18.379 19.000 -0.017 0.000 0.819 174 A HN 0.305 nan 8.150 nan 0.000 0.442 175 L N -0.785 120.372 121.223 -0.110 0.000 2.046 175 L HA -0.255 4.085 4.340 0.000 0.000 0.208 175 L C 2.906 179.715 176.870 -0.101 0.000 1.077 175 L CA 1.887 56.657 54.840 -0.117 0.000 0.747 175 L CB -0.678 41.336 42.059 -0.075 0.000 0.896 175 L HN 0.629 nan 8.230 nan 0.000 0.432 176 Q N 0.449 120.200 119.800 -0.080 0.000 2.061 176 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 176 Q C 1.840 177.796 176.000 -0.072 0.000 0.984 176 Q CA 2.327 58.091 55.803 -0.064 0.000 0.846 176 Q CB -0.076 28.629 28.738 -0.055 0.000 0.902 176 Q HN 0.367 nan 8.270 nan 0.000 0.421 177 D N -0.064 120.282 120.400 -0.090 0.000 2.178 177 D HA -0.122 4.518 4.640 0.000 0.000 0.201 177 D C 1.649 177.879 176.300 -0.117 0.000 0.980 177 D CA 0.822 54.766 54.000 -0.093 0.000 0.842 177 D CB -0.066 40.676 40.800 -0.098 0.000 0.948 177 D HN 0.347 nan 8.370 nan 0.000 0.472 178 L N -0.998 120.121 121.223 -0.174 0.000 2.554 178 L HA 0.190 4.530 4.340 0.000 0.000 0.226 178 L C 1.532 178.352 176.870 -0.084 0.000 1.137 178 L CA 0.504 55.216 54.840 -0.213 0.000 0.863 178 L CB -0.087 41.715 42.059 -0.429 0.000 0.985 178 L HN 0.259 nan 8.230 nan 0.000 0.451 179 G N 0.028 108.796 108.800 -0.052 0.000 2.147 179 G HA2 -0.282 3.678 3.960 0.000 0.000 0.244 179 G HA3 -0.282 3.678 3.960 0.000 0.000 0.244 179 G C 0.594 175.500 174.900 0.011 0.000 1.005 179 G CA 0.210 45.305 45.100 -0.009 0.000 0.713 179 G HN 0.340 nan 8.290 nan 0.000 0.515 180 L N -0.788 120.432 121.223 -0.005 0.000 2.567 180 L HA 0.372 4.712 4.340 0.000 0.000 0.225 180 L C 1.791 178.664 176.870 0.004 0.000 1.119 180 L CA 0.347 55.198 54.840 0.018 0.000 0.871 180 L CB 0.144 42.209 42.059 0.010 0.000 1.036 180 L HN 0.288 nan 8.230 nan 0.000 0.459 181 L N -0.502 120.716 121.223 -0.009 0.000 3.141 181 L HA 0.226 4.566 4.340 0.000 0.000 0.267 181 L C 0.425 177.292 176.870 -0.005 0.000 1.281 181 L CA -0.314 54.520 54.840 -0.010 0.000 1.037 181 L CB -0.014 42.031 42.059 -0.023 0.000 1.407 181 L HN 0.184 nan 8.230 nan 0.000 0.566 182 Q N 0.000 119.802 119.800 0.003 0.000 2.315 182 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 182 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 182 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481