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 1x89_1_C DATA FIRST_RESID 5 DATA SEQUENCE SDLIPAPPLS KVPLQQNFQD NQFQGKWYVV GLAGNAILRE DKDPQKMYAT DATA SEQUENCE IYELKEDKSY NVTSVLFRKK KcDYWIRTFV PGSQPGEFTL GNIKSYPGLT DATA SEQUENCE SYLVRVVSTN YNQHAMVFFK KVSQNREYFK ITLYGRTKEL TSELKENFIR DATA SEQUENCE FSKSLGLPEN HIVFPVPIDQ cID 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.601 174.600 0.002 0.000 1.055 5 S CA 0.000 58.211 58.200 0.018 0.000 1.107 5 S CB 0.000 63.208 63.200 0.014 0.000 0.593 6 D N 1.639 122.043 120.400 0.007 0.000 2.788 6 D HA 0.596 5.236 4.640 -0.000 0.000 0.247 6 D C -0.911 175.388 176.300 -0.002 0.000 1.236 6 D CA -0.133 53.865 54.000 -0.003 0.000 0.898 6 D CB 1.779 42.582 40.800 0.004 0.000 1.401 6 D HN 0.168 nan 8.370 nan 0.000 0.549 7 L N 1.819 123.026 121.223 -0.026 0.000 2.401 7 L HA 0.531 4.870 4.340 -0.000 0.000 0.266 7 L C 0.216 177.071 176.870 -0.025 0.000 0.991 7 L CA -1.004 53.818 54.840 -0.031 0.000 0.818 7 L CB 2.460 44.470 42.059 -0.081 0.000 1.321 7 L HN 0.216 nan 8.230 nan 0.000 0.413 8 I N 4.214 124.763 120.570 -0.034 0.000 2.683 8 I HA 0.036 4.205 4.170 -0.000 0.000 0.286 8 I C -1.780 174.398 176.117 0.101 0.000 1.175 8 I CA -1.138 60.160 61.300 -0.003 0.000 1.429 8 I CB 0.504 38.459 38.000 -0.075 0.000 1.371 8 I HN 0.322 nan 8.210 nan 0.000 0.569 9 P HA 0.117 nan 4.420 nan 0.000 0.272 9 P C -0.705 176.558 177.300 -0.060 0.000 1.223 9 P CA -0.453 62.650 63.100 0.006 0.000 0.784 9 P CB 0.575 32.243 31.700 -0.053 0.000 0.923 10 A N 4.344 127.068 122.820 -0.159 0.000 2.498 10 A HA 0.373 4.693 4.320 -0.000 0.000 0.239 10 A C -1.737 175.565 177.584 -0.469 0.000 1.068 10 A CA -0.796 50.911 52.037 -0.549 0.000 0.766 10 A CB -1.230 17.639 19.000 -0.219 0.000 1.003 10 A HN 0.479 nan 8.150 nan 0.000 0.497 11 P HA 0.335 nan 4.420 nan 0.000 0.279 11 P C -2.757 174.373 177.300 -0.283 0.000 1.252 11 P CA -1.469 61.400 63.100 -0.385 0.000 0.811 11 P CB 0.170 31.616 31.700 -0.424 0.000 1.035 12 P HA 0.048 nan 4.420 nan 0.000 0.268 12 P C 1.148 178.316 177.300 -0.221 0.000 1.205 12 P CA -0.299 62.697 63.100 -0.174 0.000 0.771 12 P CB 0.543 32.163 31.700 -0.133 0.000 0.858 13 L N 2.809 123.909 121.223 -0.206 0.000 2.263 13 L HA -0.175 4.165 4.340 -0.000 0.000 0.216 13 L C 2.568 179.309 176.870 -0.216 0.000 1.111 13 L CA 2.160 56.846 54.840 -0.255 0.000 0.773 13 L CB -2.110 39.840 42.059 -0.182 0.000 0.906 13 L HN 0.520 nan 8.230 nan 0.000 0.439 14 S N -0.853 114.751 115.700 -0.160 0.000 2.419 14 S HA -0.201 4.268 4.470 -0.000 0.000 0.235 14 S C 1.712 176.240 174.600 -0.120 0.000 1.019 14 S CA 0.966 59.092 58.200 -0.123 0.000 0.982 14 S CB -0.249 62.893 63.200 -0.096 0.000 0.789 14 S HN 0.489 nan 8.310 nan 0.000 0.490 15 K N 0.588 120.898 120.400 -0.149 0.000 2.417 15 K HA 0.280 4.600 4.320 -0.000 0.000 0.196 15 K C -0.774 175.776 176.600 -0.083 0.000 1.023 15 K CA -0.041 56.180 56.287 -0.110 0.000 1.122 15 K CB 0.765 33.186 32.500 -0.131 0.000 0.850 15 K HN 0.233 nan 8.250 nan 0.000 0.521 16 V N 3.422 123.231 119.914 -0.175 0.000 2.304 16 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 16 V C -2.371 173.635 176.094 -0.146 0.000 1.018 16 V CA -2.130 60.068 62.300 -0.170 0.000 0.814 16 V CB 0.938 32.380 31.823 -0.635 0.000 1.021 16 V HN 0.025 nan 8.190 nan 0.000 0.440 17 P HA 0.218 nan 4.420 nan 0.000 0.270 17 P C -0.809 176.402 177.300 -0.149 0.000 1.223 17 P CA -0.335 62.689 63.100 -0.127 0.000 0.785 17 P CB 0.664 32.274 31.700 -0.150 0.000 0.923 18 L N 1.620 122.767 121.223 -0.127 0.000 2.333 18 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 18 L C -0.391 176.424 176.870 -0.091 0.000 1.004 18 L CA -0.965 53.796 54.840 -0.132 0.000 0.820 18 L CB 1.505 43.489 42.059 -0.124 0.000 1.247 18 L HN 0.178 nan 8.230 nan 0.000 0.416 19 Q N 3.199 122.949 119.800 -0.083 0.000 2.247 19 Q HA 0.044 4.384 4.340 -0.000 0.000 0.288 19 Q C -0.344 175.694 176.000 0.063 0.000 1.079 19 Q CA 0.788 56.591 55.803 -0.000 0.000 0.932 19 Q CB 0.365 29.139 28.738 0.059 0.000 1.133 19 Q HN 0.724 nan 8.270 nan 0.000 0.377 20 Q N 4.049 123.886 119.800 0.061 0.000 2.330 20 Q HA -0.054 4.285 4.340 -0.000 0.000 0.279 20 Q C -0.363 175.717 176.000 0.133 0.000 1.024 20 Q CA 0.480 56.327 55.803 0.074 0.000 0.900 20 Q CB 0.359 29.128 28.738 0.051 0.000 1.221 20 Q HN 0.881 nan 8.270 nan 0.000 0.396 21 N N 3.101 121.873 118.700 0.119 0.000 2.688 21 N HA -0.272 4.468 4.740 -0.000 0.000 0.258 21 N C -1.289 174.344 175.510 0.205 0.000 1.016 21 N CA 0.624 53.751 53.050 0.127 0.000 0.747 21 N CB -1.344 37.192 38.487 0.082 0.000 0.895 21 N HN 0.601 nan 8.380 nan 0.000 0.543 22 F N 0.811 120.820 119.950 0.099 0.000 2.607 22 F HA 0.064 4.591 4.527 -0.000 0.000 0.374 22 F C 0.840 176.751 175.800 0.184 0.000 1.104 22 F CA 0.326 58.435 58.000 0.180 0.000 1.296 22 F CB 0.484 39.545 39.000 0.101 0.000 1.085 22 F HN 0.320 nan 8.300 nan 0.000 0.584 23 Q N 5.323 124.774 119.800 -0.582 0.000 2.413 23 Q HA 0.103 4.443 4.340 -0.000 0.000 0.258 23 Q C 0.483 176.078 176.000 -0.677 0.000 1.037 23 Q CA -0.654 54.823 55.803 -0.543 0.000 0.764 23 Q CB 1.133 29.506 28.738 -0.608 0.000 1.217 23 Q HN 0.746 nan 8.270 nan 0.000 0.490 24 D N 2.276 122.465 120.400 -0.351 0.000 2.149 24 D HA -0.283 4.357 4.640 -0.000 0.000 0.198 24 D C 1.188 177.616 176.300 0.214 0.000 0.990 24 D CA 1.708 55.755 54.000 0.078 0.000 0.839 24 D CB -0.120 40.852 40.800 0.286 0.000 0.948 24 D HN 0.553 nan 8.370 nan 0.000 0.460 25 N N 0.607 119.339 118.700 0.053 0.000 2.188 25 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 25 N C 1.569 177.115 175.510 0.060 0.000 1.018 25 N CA 1.014 54.106 53.050 0.069 0.000 0.858 25 N CB -0.458 38.029 38.487 -0.000 0.000 0.989 25 N HN 0.226 nan 8.380 nan 0.000 0.426 26 Q N -0.213 119.557 119.800 -0.049 0.000 2.230 26 Q HA 0.020 4.360 4.340 -0.000 0.000 0.202 26 Q C 1.516 177.685 176.000 0.282 0.000 0.963 26 Q CA 0.494 56.265 55.803 -0.053 0.000 0.866 26 Q CB -0.354 28.072 28.738 -0.520 0.000 0.931 26 Q HN 0.464 nan 8.270 nan 0.000 0.452 27 F N 1.555 121.670 119.950 0.275 0.000 2.558 27 F HA -0.015 4.511 4.527 -0.000 0.000 0.298 27 F C 1.061 177.069 175.800 0.347 0.000 1.119 27 F CA 0.057 58.344 58.000 0.479 0.000 1.451 27 F CB 0.426 39.710 39.000 0.473 0.000 1.091 27 F HN 0.026 nan 8.300 nan 0.000 0.563 28 Q N 0.357 120.338 119.800 0.302 0.000 2.584 28 Q HA 0.369 4.709 4.340 -0.000 0.000 0.235 28 Q C 0.695 176.644 176.000 -0.085 0.000 1.079 28 Q CA 0.806 56.723 55.803 0.191 0.000 0.977 28 Q CB 0.212 29.087 28.738 0.228 0.000 1.293 28 Q HN 0.459 nan 8.270 nan 0.000 0.553 29 G N 0.570 109.332 108.800 -0.062 0.000 2.548 29 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.208 29 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.208 29 G C -1.205 173.510 174.900 -0.308 0.000 1.308 29 G CA -0.399 44.577 45.100 -0.208 0.000 0.924 29 G HN 0.575 nan 8.290 nan 0.000 0.540 30 K N -0.515 119.633 120.400 -0.420 0.000 2.172 30 K HA 0.559 4.879 4.320 -0.000 0.000 0.276 30 K C -1.083 175.127 176.600 -0.651 0.000 1.013 30 K CA -0.682 55.337 56.287 -0.447 0.000 0.913 30 K CB 0.684 32.931 32.500 -0.421 0.000 1.055 30 K HN 0.474 nan 8.250 nan 0.000 0.461 31 W N 3.307 124.289 121.300 -0.530 0.000 2.785 31 W HA 0.316 4.976 4.660 -0.000 0.000 0.333 31 W C -1.053 175.115 176.519 -0.584 0.000 1.062 31 W CA -0.762 56.230 57.345 -0.588 0.000 1.233 31 W CB 1.112 29.985 29.460 -0.978 0.000 1.413 31 W HN 0.438 nan 8.180 nan 0.000 0.489 32 Y N 1.546 121.871 120.300 0.042 0.000 2.323 32 Y HA 0.392 4.941 4.550 -0.000 0.000 0.331 32 Y C 0.454 176.356 175.900 0.003 0.000 1.092 32 Y CA -0.985 57.104 58.100 -0.018 0.000 1.150 32 Y CB 0.925 39.391 38.460 0.008 0.000 1.200 32 Y HN -0.008 nan 8.280 nan 0.000 0.472 33 V N 5.177 125.088 119.914 -0.005 0.000 2.326 33 V HA -0.022 4.098 4.120 -0.000 0.000 0.249 33 V C 0.831 176.916 176.094 -0.014 0.000 1.114 33 V CA 0.022 62.277 62.300 -0.075 0.000 1.028 33 V CB 0.291 31.751 31.823 -0.606 0.000 1.170 33 V HN 0.853 nan 8.190 nan 0.000 0.494 34 V N 3.894 123.839 119.914 0.052 0.000 3.129 34 V HA 0.432 4.551 4.120 -0.000 0.000 0.259 34 V C 0.880 177.008 176.094 0.056 0.000 1.116 34 V CA 1.471 63.815 62.300 0.073 0.000 1.127 34 V CB 0.017 31.910 31.823 0.117 0.000 0.742 34 V HN 0.741 nan 8.190 nan 0.000 0.474 35 G N 0.036 108.704 108.800 -0.219 0.000 2.659 35 G HA2 0.625 4.585 3.960 -0.000 0.000 0.296 35 G HA3 0.625 4.585 3.960 -0.000 0.000 0.296 35 G C -2.127 172.555 174.900 -0.364 0.000 1.369 35 G CA -0.476 44.319 45.100 -0.509 0.000 0.937 35 G HN 0.478 nan 8.290 nan 0.000 0.485 36 L N 0.822 122.008 121.223 -0.062 0.000 2.493 36 L HA 0.902 5.242 4.340 -0.000 0.000 0.265 36 L C -0.561 176.409 176.870 0.167 0.000 0.954 36 L CA -0.453 54.460 54.840 0.122 0.000 0.844 36 L CB 1.803 43.900 42.059 0.063 0.000 1.302 36 L HN 1.261 nan 8.230 nan 0.000 0.405 37 A N 2.669 125.591 122.820 0.171 0.000 2.539 37 A HA 1.048 5.367 4.320 -0.000 0.000 0.296 37 A C -0.482 177.029 177.584 -0.121 0.000 1.073 37 A CA 0.019 52.038 52.037 -0.030 0.000 0.700 37 A CB 1.785 20.662 19.000 -0.204 0.000 1.296 37 A HN 1.537 nan 8.150 nan 0.000 0.405 38 G N 0.015 108.684 108.800 -0.219 0.000 2.356 38 G HA2 0.423 4.382 3.960 -0.000 0.000 0.294 38 G HA3 0.423 4.382 3.960 -0.000 0.000 0.294 38 G C -0.121 174.495 174.900 -0.472 0.000 1.423 38 G CA 0.104 44.912 45.100 -0.487 0.000 0.806 38 G HN 1.187 nan 8.290 nan 0.000 0.527 39 N N -0.786 117.456 118.700 -0.762 0.000 2.494 39 N HA 0.177 4.917 4.740 -0.000 0.000 0.182 39 N C 1.303 176.792 175.510 -0.034 0.000 1.076 39 N CA 1.334 54.138 53.050 -0.409 0.000 0.908 39 N CB 0.262 38.566 38.487 -0.305 0.000 0.967 39 N HN 0.896 nan 8.380 nan 0.000 0.449 40 A N 0.152 122.968 122.820 -0.007 0.000 2.574 40 A HA 0.390 4.710 4.320 -0.000 0.000 0.283 40 A C -0.110 177.460 177.584 -0.023 0.000 1.270 40 A CA -0.483 51.579 52.037 0.042 0.000 0.945 40 A CB 0.080 19.062 19.000 -0.030 0.000 1.127 40 A HN 0.135 nan 8.150 nan 0.000 0.522 41 I N 0.916 121.491 120.570 0.008 0.000 2.441 41 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 41 I C -0.867 175.172 176.117 -0.130 0.000 0.994 41 I CA -0.684 60.581 61.300 -0.058 0.000 1.144 41 I CB 1.480 39.443 38.000 -0.062 0.000 1.314 41 I HN -0.048 nan 8.210 nan 0.000 0.445 42 L N 5.253 126.372 121.223 -0.174 0.000 2.431 42 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 42 L C 0.070 176.846 176.870 -0.158 0.000 0.978 42 L CA -0.664 54.011 54.840 -0.274 0.000 0.822 42 L CB 2.105 44.017 42.059 -0.245 0.000 1.310 42 L HN 0.654 nan 8.230 nan 0.000 0.409 43 R N 2.313 122.726 120.500 -0.145 0.000 2.543 43 R HA 0.264 4.604 4.340 -0.000 0.000 0.277 43 R C -0.687 175.580 176.300 -0.056 0.000 1.074 43 R CA 0.000 56.060 56.100 -0.068 0.000 1.076 43 R CB 0.696 30.976 30.300 -0.034 0.000 0.993 43 R HN 0.533 nan 8.270 nan 0.000 0.459 44 E N 2.218 122.400 120.200 -0.029 0.000 2.246 44 E HA 0.131 4.480 4.350 -0.000 0.000 0.266 44 E C 0.088 176.684 176.600 -0.007 0.000 0.880 44 E CA 0.182 56.567 56.400 -0.024 0.000 0.762 44 E CB 1.838 31.521 29.700 -0.029 0.000 1.180 44 E HN 0.875 nan 8.360 nan 0.000 0.416 45 D N 3.308 123.704 120.400 -0.006 0.000 2.108 45 D HA -0.156 4.483 4.640 -0.000 0.000 0.190 45 D C 1.008 177.310 176.300 0.004 0.000 0.995 45 D CA 2.428 56.429 54.000 0.002 0.000 0.834 45 D CB -0.247 nan 40.800 nan 0.000 0.967 45 D HN 0.414 nan 8.370 nan 0.000 0.446 46 K N -1.172 119.227 120.400 -0.001 0.000 2.156 46 K HA 0.581 4.901 4.320 -0.000 0.000 0.271 46 K C 0.586 177.184 176.600 -0.004 0.000 0.995 46 K CA 0.923 57.210 56.287 -0.000 0.000 0.890 46 K CB -0.252 nan 32.500 nan 0.000 1.073 46 K HN 1.621 nan 8.250 nan 0.000 0.454 47 D N 1.013 121.413 120.400 -0.000 0.000 2.798 47 D HA -0.092 4.548 4.640 -0.000 0.000 0.237 47 D C -1.158 175.144 176.300 0.003 0.000 1.092 47 D CA 0.186 54.184 54.000 -0.004 0.000 0.727 47 D CB -2.387 nan 40.800 nan 0.000 1.087 47 D HN 0.683 nan 8.370 nan 0.000 0.437 48 P HA 0.401 nan 4.420 nan 0.000 0.268 48 P C 0.320 177.642 177.300 0.037 0.000 1.205 48 P CA -0.066 63.051 63.100 0.028 0.000 0.771 48 P CB 0.910 32.635 31.700 0.041 0.000 0.858 49 Q N 2.323 122.147 119.800 0.039 0.000 2.304 49 Q HA -0.060 4.280 4.340 -0.000 0.000 0.315 49 Q C -0.253 175.800 176.000 0.088 0.000 1.075 49 Q CA 1.204 57.040 55.803 0.054 0.000 0.988 49 Q CB 0.137 28.910 28.738 0.059 0.000 1.146 49 Q HN 0.237 nan 8.270 nan 0.000 0.383 50 K N 3.162 123.624 120.400 0.104 0.000 2.095 50 K HA 0.320 4.639 4.320 -0.000 0.000 0.252 50 K C -0.115 176.598 176.600 0.188 0.000 0.977 50 K CA -0.769 55.601 56.287 0.137 0.000 0.900 50 K CB 1.075 33.672 32.500 0.161 0.000 1.060 50 K HN 0.683 nan 8.250 nan 0.000 0.449 51 M N 3.091 122.792 119.600 0.169 0.000 2.245 51 M HA 0.101 4.581 4.480 -0.000 0.000 0.344 51 M C -1.080 175.377 176.300 0.263 0.000 1.170 51 M CA 0.237 55.642 55.300 0.174 0.000 1.135 51 M CB 0.260 32.926 32.600 0.110 0.000 1.574 51 M HN 0.592 nan 8.290 nan 0.000 0.452 52 Y N 2.425 122.799 120.300 0.122 0.000 2.665 52 Y HA 0.932 5.482 4.550 -0.000 0.000 0.336 52 Y C -1.468 174.504 175.900 0.120 0.000 1.085 52 Y CA -1.231 56.929 58.100 0.100 0.000 1.096 52 Y CB 0.913 39.401 38.460 0.047 0.000 1.301 52 Y HN 0.746 nan 8.280 nan 0.000 0.493 53 A N 0.405 123.308 122.820 0.138 0.000 2.515 53 A HA 0.847 5.167 4.320 -0.000 0.000 0.296 53 A C -1.277 176.309 177.584 0.002 0.000 1.094 53 A CA -0.798 51.196 52.037 -0.071 0.000 0.718 53 A CB 1.586 20.464 19.000 -0.203 0.000 1.307 53 A HN 0.788 nan 8.150 nan 0.000 0.408 54 T N 1.327 115.816 114.554 -0.108 0.000 2.881 54 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 54 T C -0.760 173.864 174.700 -0.126 0.000 1.000 54 T CA -0.023 62.031 62.100 -0.077 0.000 0.978 54 T CB 0.796 69.665 68.868 0.002 0.000 0.997 54 T HN 0.460 nan 8.240 nan 0.000 0.443 55 I N 2.767 123.233 120.570 -0.174 0.000 2.433 55 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 55 I C -1.163 174.817 176.117 -0.229 0.000 1.001 55 I CA -0.949 60.273 61.300 -0.130 0.000 1.119 55 I CB 1.460 39.398 38.000 -0.104 0.000 1.289 55 I HN 0.604 nan 8.210 nan 0.000 0.438 56 Y N 4.108 124.324 120.300 -0.140 0.000 2.328 56 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 56 Y C -0.213 175.709 175.900 0.036 0.000 0.958 56 Y CA -0.640 57.359 58.100 -0.168 0.000 1.167 56 Y CB 1.480 39.680 38.460 -0.433 0.000 1.151 56 Y HN 0.483 nan 8.280 nan 0.000 0.470 57 E N 4.048 124.402 120.200 0.256 0.000 2.165 57 E HA 0.307 4.656 4.350 -0.000 0.000 0.266 57 E C -1.032 175.803 176.600 0.392 0.000 0.889 57 E CA -0.733 55.828 56.400 0.267 0.000 0.756 57 E CB 2.080 31.852 29.700 0.120 0.000 1.131 57 E HN 0.507 nan 8.360 nan 0.000 0.411 58 L N 3.790 125.234 121.223 0.369 0.000 2.361 58 L HA 0.194 4.533 4.340 -0.000 0.000 0.278 58 L C -0.140 176.783 176.870 0.088 0.000 1.113 58 L CA 0.251 55.188 54.840 0.161 0.000 0.849 58 L CB 0.337 42.471 42.059 0.124 0.000 1.155 58 L HN 0.432 nan 8.230 nan 0.000 0.452 59 K N 2.393 122.822 120.400 0.049 0.000 2.132 59 K HA 0.104 4.424 4.320 -0.000 0.000 0.241 59 K C 0.829 177.447 176.600 0.031 0.000 1.000 59 K CA -0.485 55.831 56.287 0.049 0.000 0.911 59 K CB 1.244 33.779 32.500 0.059 0.000 1.093 59 K HN 0.590 nan 8.250 nan 0.000 0.460 60 E N 1.148 121.367 120.200 0.032 0.000 2.110 60 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 60 E C 0.784 177.401 176.600 0.029 0.000 0.988 60 E CA 1.928 58.344 56.400 0.027 0.000 0.804 60 E CB -0.007 29.708 29.700 0.025 0.000 0.745 60 E HN 0.660 nan 8.360 nan 0.000 0.458 61 D N 0.077 120.498 120.400 0.036 0.000 2.378 61 D HA -0.149 4.491 4.640 -0.000 0.000 0.227 61 D C 0.260 176.588 176.300 0.045 0.000 1.012 61 D CA 0.444 54.469 54.000 0.041 0.000 0.905 61 D CB 0.173 41.002 40.800 0.049 0.000 0.895 61 D HN 0.119 nan 8.370 nan 0.000 0.532 62 K N -1.117 119.301 120.400 0.030 0.000 3.548 62 K HA -0.142 4.178 4.320 -0.000 0.000 0.296 62 K C 0.357 176.961 176.600 0.008 0.000 1.324 62 K CA 1.036 57.332 56.287 0.015 0.000 0.976 62 K CB -2.781 29.746 32.500 0.045 0.000 1.294 62 K HN 0.554 nan 8.250 nan 0.000 0.464 63 S N -0.345 115.386 115.700 0.052 0.000 2.681 63 S HA 0.623 5.093 4.470 -0.000 0.000 0.270 63 S C 0.083 174.703 174.600 0.034 0.000 1.209 63 S CA -0.662 57.609 58.200 0.118 0.000 0.988 63 S CB 0.910 64.219 63.200 0.181 0.000 1.006 63 S HN 0.166 nan 8.310 nan 0.000 0.558 64 Y N 0.281 120.712 120.300 0.219 0.000 2.360 64 Y HA 0.434 4.984 4.550 -0.000 0.000 0.337 64 Y C 0.449 176.370 175.900 0.035 0.000 1.039 64 Y CA -0.974 57.208 58.100 0.136 0.000 1.109 64 Y CB 1.312 39.858 38.460 0.144 0.000 1.201 64 Y HN 0.593 nan 8.280 nan 0.000 0.458 65 N N 1.982 120.792 118.700 0.184 0.000 2.444 65 N HA 0.367 5.107 4.740 -0.000 0.000 0.271 65 N C -1.283 174.173 175.510 -0.090 0.000 1.069 65 N CA -0.141 52.934 53.050 0.042 0.000 0.965 65 N CB 1.557 40.067 38.487 0.039 0.000 1.092 65 N HN 0.287 nan 8.380 nan 0.000 0.476 66 V N 1.937 121.693 119.914 -0.263 0.000 2.540 66 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 66 V C -0.095 175.810 176.094 -0.315 0.000 1.035 66 V CA -0.589 61.398 62.300 -0.521 0.000 0.873 66 V CB 1.982 33.143 31.823 -1.103 0.000 0.992 66 V HN 0.570 nan 8.190 nan 0.000 0.428 67 T N 2.983 117.391 114.554 -0.245 0.000 2.840 67 T HA 0.448 4.798 4.350 -0.000 0.000 0.287 67 T C -0.270 174.419 174.700 -0.018 0.000 0.991 67 T CA -0.411 61.652 62.100 -0.062 0.000 0.964 67 T CB 1.482 70.355 68.868 0.009 0.000 0.954 67 T HN 0.573 nan 8.240 nan 0.000 0.438 68 S N 1.973 117.721 115.700 0.079 0.000 2.475 68 S HA 0.704 5.174 4.470 -0.000 0.000 0.298 68 S C -0.494 174.213 174.600 0.177 0.000 1.119 68 S CA -0.740 57.539 58.200 0.131 0.000 1.085 68 S CB 1.688 64.958 63.200 0.118 0.000 1.028 68 S HN 0.646 nan 8.310 nan 0.000 0.489 69 V N 5.096 125.091 119.914 0.134 0.000 2.588 69 V HA 0.761 4.880 4.120 -0.000 0.000 0.304 69 V C -1.933 174.192 176.094 0.051 0.000 1.042 69 V CA -0.608 61.680 62.300 -0.021 0.000 0.877 69 V CB 1.208 32.985 31.823 -0.076 0.000 0.996 69 V HN 0.679 nan 8.190 nan 0.000 0.425 70 L N 6.252 127.471 121.223 -0.007 0.000 2.350 70 L HA 0.592 4.932 4.340 -0.000 0.000 0.260 70 L C -0.645 176.295 176.870 0.116 0.000 1.015 70 L CA -0.342 54.549 54.840 0.084 0.000 0.821 70 L CB 1.879 43.959 42.059 0.035 0.000 1.370 70 L HN 0.715 nan 8.230 nan 0.000 0.416 71 F N 2.796 122.739 119.950 -0.012 0.000 2.361 71 F HA 0.636 5.163 4.527 -0.001 0.000 0.364 71 F C 0.039 175.835 175.800 -0.007 0.000 1.120 71 F CA -0.316 57.674 58.000 -0.017 0.000 1.102 71 F CB 0.313 39.317 39.000 0.006 0.000 1.183 71 F HN 0.451 nan 8.300 nan 0.000 0.476 72 R N 6.629 126.969 120.500 -0.266 0.000 2.522 72 R HA 0.229 4.568 4.340 -0.000 0.000 0.283 72 R C -0.820 175.272 176.300 -0.346 0.000 1.074 72 R CA -0.610 55.301 56.100 -0.316 0.000 0.925 72 R CB 1.313 31.545 30.300 -0.113 0.000 1.205 72 R HN 0.803 nan 8.270 nan 0.000 0.436 73 K N 4.377 124.555 120.400 -0.369 0.000 3.148 73 K HA -0.246 4.074 4.320 -0.000 0.000 0.267 73 K C -0.473 175.987 176.600 -0.233 0.000 0.996 73 K CA 1.265 57.405 56.287 -0.245 0.000 0.737 73 K CB -0.998 31.423 32.500 -0.132 0.000 1.308 73 K HN 0.925 nan 8.250 nan 0.000 0.470 74 K N -2.102 118.052 120.400 -0.410 0.000 3.426 74 K HA -0.250 4.069 4.320 -0.000 0.000 0.315 74 K C -0.190 176.492 176.600 0.137 0.000 1.293 74 K CA 1.799 58.005 56.287 -0.136 0.000 0.955 74 K CB -0.690 31.812 32.500 0.003 0.000 1.238 74 K HN 0.464 nan 8.250 nan 0.000 0.441 75 K N 0.062 120.486 120.400 0.041 0.000 2.281 75 K HA 0.433 4.753 4.320 -0.000 0.000 0.242 75 K C -0.451 176.271 176.600 0.203 0.000 0.971 75 K CA -0.850 55.524 56.287 0.145 0.000 0.834 75 K CB 2.104 34.635 32.500 0.051 0.000 1.181 75 K HN -0.017 nan 8.250 nan 0.000 0.435 76 c N 2.218 120.906 118.600 0.147 0.000 2.373 76 c HA 0.257 4.826 4.570 -0.000 0.000 0.354 76 c C -0.342 173.621 174.090 -0.212 0.000 1.249 76 c CA -0.745 55.569 56.329 -0.026 0.000 1.784 76 c CB -0.799 41.680 42.510 -0.052 0.000 2.408 76 c HN 0.573 nan 8.230 nan 0.000 0.542 77 D N 1.924 122.167 120.400 -0.262 0.000 2.168 77 D HA 0.428 5.067 4.640 -0.000 0.000 0.246 77 D C -0.791 175.273 176.300 -0.393 0.000 1.050 77 D CA 0.006 53.876 54.000 -0.216 0.000 0.857 77 D CB 0.921 41.708 40.800 -0.022 0.000 1.169 77 D HN 0.480 nan 8.370 nan 0.000 0.453 78 Y N 0.502 120.757 120.300 -0.073 0.000 2.364 78 Y HA 0.450 4.999 4.550 -0.000 0.000 0.340 78 Y C -0.565 175.222 175.900 -0.187 0.000 0.975 78 Y CA -0.953 57.129 58.100 -0.031 0.000 1.089 78 Y CB 1.339 39.769 38.460 -0.050 0.000 1.192 78 Y HN 0.249 nan 8.280 nan 0.000 0.454 79 W N 4.867 126.208 121.300 0.068 0.000 2.600 79 W HA 0.695 5.355 4.660 -0.000 0.000 0.325 79 W C -1.090 175.423 176.519 -0.010 0.000 1.034 79 W CA -0.657 56.691 57.345 0.005 0.000 1.226 79 W CB 1.210 30.633 29.460 -0.062 0.000 1.379 79 W HN 0.197 nan 8.180 nan 0.000 0.466 80 I N 5.175 125.835 120.570 0.150 0.000 2.406 80 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 80 I C 0.068 176.219 176.117 0.056 0.000 0.999 80 I CA -1.064 60.274 61.300 0.063 0.000 1.124 80 I CB 1.285 39.304 38.000 0.032 0.000 1.289 80 I HN 0.407 nan 8.210 nan 0.000 0.441 81 R N 3.305 123.794 120.500 -0.019 0.000 2.885 81 R HA 0.647 4.987 4.340 -0.000 0.000 0.260 81 R C -0.949 175.349 176.300 -0.004 0.000 1.107 81 R CA -0.854 55.253 56.100 0.011 0.000 0.978 81 R CB 1.989 32.282 30.300 -0.011 0.000 1.227 81 R HN 0.437 nan 8.270 nan 0.000 0.473 82 T N 1.358 115.988 114.554 0.127 0.000 2.812 82 T HA 0.540 4.889 4.350 -0.000 0.000 0.282 82 T C -0.594 174.387 174.700 0.467 0.000 0.990 82 T CA -0.373 61.847 62.100 0.201 0.000 0.960 82 T CB 0.650 69.633 68.868 0.191 0.000 0.948 82 T HN 0.237 nan 8.240 nan 0.000 0.438 83 F N 2.437 122.517 119.950 0.217 0.000 2.388 83 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 83 F C 0.166 176.208 175.800 0.402 0.000 1.122 83 F CA -1.113 57.077 58.000 0.317 0.000 1.056 83 F CB 1.376 40.533 39.000 0.262 0.000 1.155 83 F HN 0.155 nan 8.300 nan 0.000 0.461 84 V N 5.327 125.575 119.914 0.557 0.000 2.481 84 V HA 0.242 4.361 4.120 -0.000 0.000 0.286 84 V C -2.129 174.227 176.094 0.437 0.000 1.042 84 V CA -2.270 60.278 62.300 0.414 0.000 0.928 84 V CB 1.519 33.497 31.823 0.258 0.000 0.986 84 V HN 0.515 nan 8.190 nan 0.000 0.462 85 P HA 0.123 nan 4.420 nan 0.000 0.262 85 P C 0.328 177.589 177.300 -0.065 0.000 1.182 85 P CA 0.586 63.716 63.100 0.050 0.000 0.761 85 P CB 0.480 32.227 31.700 0.078 0.000 0.795 86 G N 1.337 109.978 108.800 -0.265 0.000 2.574 86 G HA2 0.139 4.099 3.960 -0.000 0.000 0.248 86 G HA3 0.139 4.099 3.960 -0.000 0.000 0.248 86 G C 1.077 175.892 174.900 -0.143 0.000 1.422 86 G CA -0.356 44.643 45.100 -0.169 0.000 1.051 86 G HN 0.342 nan 8.290 nan 0.000 0.560 87 S N -0.485 115.145 115.700 -0.116 0.000 2.419 87 S HA -0.003 4.467 4.470 -0.000 0.000 0.233 87 S C 0.911 175.453 174.600 -0.097 0.000 1.016 87 S CA 1.154 59.303 58.200 -0.086 0.000 0.974 87 S CB -0.143 63.016 63.200 -0.068 0.000 0.786 87 S HN 0.489 nan 8.310 nan 0.000 0.492 88 Q N -0.067 119.647 119.800 -0.143 0.000 2.397 88 Q HA 0.383 4.723 4.340 -0.000 0.000 0.275 88 Q C -3.031 172.859 176.000 -0.183 0.000 1.090 88 Q CA -2.514 53.212 55.803 -0.127 0.000 0.809 88 Q CB 1.718 30.384 28.738 -0.120 0.000 1.362 88 Q HN -0.029 nan 8.270 nan 0.000 0.431 89 P HA -0.009 nan 4.420 nan 0.000 0.263 89 P C 0.437 177.617 177.300 -0.200 0.000 1.195 89 P CA 1.253 64.327 63.100 -0.043 0.000 0.762 89 P CB 0.355 32.125 31.700 0.117 0.000 0.799 90 G N 1.891 110.363 108.800 -0.547 0.000 2.176 90 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.232 90 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.232 90 G C -0.030 174.336 174.900 -0.891 0.000 0.986 90 G CA -0.385 44.007 45.100 -1.180 0.000 0.643 90 G HN 0.532 nan 8.290 nan 0.000 0.522 91 E N -0.757 118.916 120.200 -0.878 0.000 2.202 91 E HA 0.740 5.090 4.350 -0.000 0.000 0.272 91 E C -0.933 174.895 176.600 -1.287 0.000 0.951 91 E CA -0.721 55.239 56.400 -0.734 0.000 0.813 91 E CB 1.241 30.699 29.700 -0.403 0.000 1.151 91 E HN 0.149 nan 8.360 nan 0.000 0.398 92 F N -0.070 119.815 119.950 -0.109 0.000 2.599 92 F HA 0.347 4.874 4.527 -0.000 0.000 0.311 92 F C 0.357 176.125 175.800 -0.054 0.000 1.076 92 F CA -0.790 57.192 58.000 -0.030 0.000 0.937 92 F CB 2.040 41.052 39.000 0.019 0.000 1.282 92 F HN 0.317 nan 8.300 nan 0.000 0.460 93 T N -0.669 113.991 114.554 0.176 0.000 2.938 93 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 93 T C -1.077 173.755 174.700 0.221 0.000 1.028 93 T CA -0.863 61.342 62.100 0.175 0.000 1.005 93 T CB 1.733 70.682 68.868 0.135 0.000 1.157 93 T HN 0.504 nan 8.240 nan 0.000 0.550 94 L N 1.921 123.272 121.223 0.212 0.000 2.319 94 L HA 0.599 4.939 4.340 -0.000 0.000 0.280 94 L C 0.803 177.788 176.870 0.191 0.000 1.099 94 L CA 0.223 55.143 54.840 0.134 0.000 0.828 94 L CB 0.130 42.123 42.059 -0.110 0.000 1.150 94 L HN 1.009 nan 8.230 nan 0.000 0.442 95 G N 3.140 112.084 108.800 0.240 0.000 2.527 95 G HA2 0.119 4.079 3.960 -0.000 0.000 0.248 95 G HA3 0.119 4.079 3.960 -0.000 0.000 0.248 95 G C 0.083 175.108 174.900 0.208 0.000 1.231 95 G CA -0.374 44.850 45.100 0.206 0.000 0.838 95 G HN 0.879 nan 8.290 nan 0.000 0.570 96 N N -0.470 118.324 118.700 0.156 0.000 2.725 96 N HA -0.187 4.552 4.740 -0.000 0.000 0.251 96 N C 1.084 176.681 175.510 0.146 0.000 1.031 96 N CA 0.811 53.929 53.050 0.114 0.000 0.720 96 N CB -0.840 37.696 38.487 0.082 0.000 0.930 96 N HN 0.606 nan 8.380 nan 0.000 0.543 97 I N -0.198 120.478 120.570 0.177 0.000 2.567 97 I HA -0.191 3.979 4.170 -0.000 0.000 0.257 97 I C 2.034 178.242 176.117 0.153 0.000 1.184 97 I CA 1.110 62.556 61.300 0.243 0.000 1.451 97 I CB 0.131 38.246 38.000 0.192 0.000 1.089 97 I HN 0.078 nan 8.210 nan 0.000 0.441 98 K N 0.621 121.056 120.400 0.059 0.000 2.280 98 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 98 K C 1.952 178.504 176.600 -0.079 0.000 1.047 98 K CA 1.502 57.794 56.287 0.008 0.000 0.942 98 K CB -0.296 32.206 32.500 0.005 0.000 0.739 98 K HN 0.477 nan 8.250 nan 0.000 0.457 99 S N -0.880 114.680 115.700 -0.233 0.000 2.631 99 S HA 0.023 4.493 4.470 -0.000 0.000 0.217 99 S C 0.168 174.364 174.600 -0.672 0.000 0.958 99 S CA -0.429 57.514 58.200 -0.428 0.000 0.920 99 S CB -0.286 62.620 63.200 -0.490 0.000 0.776 99 S HN 0.139 nan 8.310 nan 0.000 0.517 100 Y N 2.867 123.195 120.300 0.046 0.000 2.805 100 Y HA 0.426 4.975 4.550 -0.000 0.000 0.339 100 Y C -2.553 173.381 175.900 0.056 0.000 1.012 100 Y CA -2.733 55.400 58.100 0.053 0.000 1.262 100 Y CB 0.952 39.446 38.460 0.057 0.000 1.100 100 Y HN 0.170 nan 8.280 nan 0.000 0.559 101 P HA 0.043 nan 4.420 nan 0.000 0.261 101 P C 1.003 178.374 177.300 0.118 0.000 1.183 101 P CA 1.359 64.516 63.100 0.094 0.000 0.761 101 P CB 1.049 32.786 31.700 0.061 0.000 0.785 102 G N 1.999 110.863 108.800 0.105 0.000 2.217 102 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.246 102 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.246 102 G C -0.302 174.675 174.900 0.129 0.000 0.990 102 G CA -0.003 45.161 45.100 0.106 0.000 0.627 102 G HN 0.632 nan 8.290 nan 0.000 0.522 103 L N 2.909 124.227 121.223 0.158 0.000 2.268 103 L HA 0.694 5.034 4.340 -0.000 0.000 0.289 103 L C 1.555 178.524 176.870 0.165 0.000 1.064 103 L CA 1.005 55.952 54.840 0.177 0.000 0.824 103 L CB 1.123 43.308 42.059 0.209 0.000 1.202 103 L HN 0.348 nan 8.230 nan 0.000 0.433 104 T N -0.497 114.144 114.554 0.145 0.000 3.023 104 T HA 0.299 4.649 4.350 -0.000 0.000 0.253 104 T C 0.589 175.365 174.700 0.127 0.000 1.038 104 T CA 0.294 62.467 62.100 0.122 0.000 0.962 104 T CB -0.001 68.921 68.868 0.090 0.000 1.018 104 T HN 0.496 nan 8.240 nan 0.000 0.521 105 S N -0.227 115.567 115.700 0.156 0.000 2.537 105 S HA 0.641 5.110 4.470 -0.000 0.000 0.271 105 S C -2.436 172.300 174.600 0.226 0.000 1.148 105 S CA -0.750 57.541 58.200 0.152 0.000 0.868 105 S CB 1.888 65.146 63.200 0.096 0.000 1.115 105 S HN 0.392 nan 8.310 nan 0.000 0.461 106 Y N 3.048 123.384 120.300 0.060 0.000 2.390 106 Y HA 0.676 5.226 4.550 -0.000 0.000 0.324 106 Y C -2.082 173.829 175.900 0.019 0.000 1.151 106 Y CA -0.727 57.402 58.100 0.049 0.000 1.053 106 Y CB 1.381 39.873 38.460 0.054 0.000 1.277 106 Y HN 0.808 nan 8.280 nan 0.000 0.432 107 L N 6.486 127.538 121.223 -0.286 0.000 2.455 107 L HA 0.876 5.216 4.340 -0.000 0.000 0.264 107 L C -1.991 174.728 176.870 -0.252 0.000 0.968 107 L CA -0.746 54.013 54.840 -0.135 0.000 0.827 107 L CB 2.247 44.277 42.059 -0.049 0.000 1.317 107 L HN 0.377 nan 8.230 nan 0.000 0.407 108 V N 4.606 124.411 119.914 -0.182 0.000 2.540 108 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 108 V C -0.510 175.475 176.094 -0.181 0.000 1.035 108 V CA -0.633 61.497 62.300 -0.284 0.000 0.873 108 V CB 1.808 33.494 31.823 -0.229 0.000 0.992 108 V HN 0.800 nan 8.190 nan 0.000 0.428 109 R N 3.269 123.651 120.500 -0.197 0.000 2.483 109 R HA 0.604 4.944 4.340 -0.000 0.000 0.303 109 R C -1.575 174.586 176.300 -0.232 0.000 0.987 109 R CA -0.482 55.511 56.100 -0.178 0.000 0.881 109 R CB 1.925 32.171 30.300 -0.090 0.000 1.177 109 R HN 0.556 nan 8.270 nan 0.000 0.451 110 V N 5.996 125.706 119.914 -0.339 0.000 2.446 110 V HA -0.004 4.115 4.120 -0.000 0.000 0.276 110 V C 1.339 177.285 176.094 -0.245 0.000 1.030 110 V CA 0.061 62.142 62.300 -0.365 0.000 1.033 110 V CB 1.165 32.621 31.823 -0.611 0.000 0.993 110 V HN 0.716 nan 8.190 nan 0.000 0.477 111 V N 3.983 123.786 119.914 -0.186 0.000 2.302 111 V HA 0.016 4.135 4.120 -0.000 0.000 0.243 111 V C 0.877 176.861 176.094 -0.183 0.000 1.036 111 V CA 1.651 63.834 62.300 -0.195 0.000 1.020 111 V CB 0.059 31.731 31.823 -0.252 0.000 0.657 111 V HN 0.992 nan 8.190 nan 0.000 0.453 112 S N -1.989 113.621 115.700 -0.151 0.000 2.543 112 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 112 S C -0.764 173.791 174.600 -0.075 0.000 1.149 112 S CA -0.333 57.811 58.200 -0.094 0.000 0.866 112 S CB 2.388 65.548 63.200 -0.067 0.000 1.111 112 S HN 0.261 nan 8.310 nan 0.000 0.457 113 T N 0.670 115.149 114.554 -0.125 0.000 2.957 113 T HA 0.489 4.839 4.350 -0.000 0.000 0.336 113 T C -1.053 173.435 174.700 -0.354 0.000 1.462 113 T CA -0.434 61.525 62.100 -0.234 0.000 1.073 113 T CB 1.202 69.910 68.868 -0.266 0.000 1.319 113 T HN 0.874 nan 8.240 nan 0.000 0.485 114 N N 2.332 120.789 118.700 -0.404 0.000 2.238 114 N HA 0.122 4.861 4.740 -0.000 0.000 0.222 114 N C 0.686 176.246 175.510 0.083 0.000 1.133 114 N CA -0.057 52.894 53.050 -0.165 0.000 0.854 114 N CB -0.717 37.663 38.487 -0.177 0.000 1.041 114 N HN 0.821 nan 8.380 nan 0.000 0.510 115 Y N -0.558 119.855 120.300 0.188 0.000 2.919 115 Y HA -0.386 4.164 4.550 -0.000 0.000 0.489 115 Y C 1.039 176.994 175.900 0.092 0.000 1.116 115 Y CA 1.925 60.187 58.100 0.270 0.000 2.847 115 Y CB -1.721 36.829 38.460 0.150 0.000 0.845 115 Y HN 0.282 nan 8.280 nan 0.000 0.542 116 N N -0.189 118.598 118.700 0.144 0.000 2.280 116 N HA 0.054 4.793 4.740 -0.000 0.000 0.192 116 N C 1.530 177.036 175.510 -0.007 0.000 1.109 116 N CA 1.024 54.072 53.050 -0.002 0.000 0.855 116 N CB 0.616 39.112 38.487 0.015 0.000 0.974 116 N HN 0.782 nan 8.380 nan 0.000 0.482 117 Q N -0.084 119.757 119.800 0.069 0.000 2.563 117 Q HA 0.012 4.352 4.340 -0.000 0.000 0.236 117 Q C -0.662 175.562 176.000 0.373 0.000 0.792 117 Q CA 0.135 56.032 55.803 0.155 0.000 0.960 117 Q CB 0.519 29.366 28.738 0.183 0.000 1.304 117 Q HN 0.466 nan 8.270 nan 0.000 0.566 118 H N -1.401 117.911 119.070 0.403 0.000 3.016 118 H HA 0.872 5.427 4.556 -0.000 0.000 0.362 118 H C -1.543 173.844 175.328 0.099 0.000 1.233 118 H CA -0.556 55.687 56.048 0.324 0.000 1.124 118 H CB 1.783 31.641 29.762 0.160 0.000 1.850 118 H HN 0.170 nan 8.280 nan 0.000 0.549 119 A N 1.823 124.649 122.820 0.010 0.000 2.606 119 A HA 0.666 4.985 4.320 -0.000 0.000 0.293 119 A C -1.427 176.093 177.584 -0.107 0.000 1.082 119 A CA -1.019 50.928 52.037 -0.150 0.000 0.685 119 A CB 1.660 20.340 19.000 -0.532 0.000 1.284 119 A HN 0.650 nan 8.150 nan 0.000 0.408 120 M N 1.547 121.087 119.600 -0.101 0.000 2.326 120 M HA 0.548 5.028 4.480 -0.000 0.000 0.306 120 M C -1.415 174.809 176.300 -0.127 0.000 1.054 120 M CA -0.697 54.554 55.300 -0.081 0.000 0.922 120 M CB 2.093 34.711 32.600 0.030 0.000 1.632 120 M HN 0.407 nan 8.290 nan 0.000 0.436 121 V N 3.154 122.978 119.914 -0.150 0.000 2.709 121 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 121 V C -1.239 174.819 176.094 -0.059 0.000 1.062 121 V CA -0.739 61.436 62.300 -0.208 0.000 0.901 121 V CB 2.373 33.968 31.823 -0.379 0.000 1.003 121 V HN 0.736 nan 8.190 nan 0.000 0.425 122 F N 4.974 124.765 119.950 -0.266 0.000 2.422 122 F HA 0.822 5.349 4.527 -0.000 0.000 0.333 122 F C -1.153 174.424 175.800 -0.370 0.000 1.095 122 F CA -0.699 57.246 58.000 -0.091 0.000 1.038 122 F CB 1.146 40.156 39.000 0.017 0.000 1.156 122 F HN 0.361 nan 8.300 nan 0.000 0.483 123 F N 4.589 124.152 119.950 -0.645 0.000 2.556 123 F HA 0.488 5.015 4.527 -0.000 0.000 0.314 123 F C -0.606 174.695 175.800 -0.831 0.000 1.106 123 F CA -0.930 56.724 58.000 -0.575 0.000 0.911 123 F CB 2.170 40.960 39.000 -0.350 0.000 1.190 123 F HN 0.348 nan 8.300 nan 0.000 0.448 124 K N 3.677 123.814 120.400 -0.438 0.000 2.482 124 K HA 0.602 4.922 4.320 -0.000 0.000 0.251 124 K C -1.601 174.869 176.600 -0.216 0.000 0.936 124 K CA -0.777 55.354 56.287 -0.260 0.000 0.791 124 K CB 2.068 34.535 32.500 -0.054 0.000 1.213 124 K HN 0.788 nan 8.250 nan 0.000 0.428 125 K N 0.589 120.952 120.400 -0.061 0.000 2.512 125 K HA 0.542 4.862 4.320 -0.000 0.000 0.263 125 K C -1.522 175.159 176.600 0.135 0.000 0.966 125 K CA -1.042 55.264 56.287 0.031 0.000 0.851 125 K CB 2.113 34.677 32.500 0.107 0.000 1.395 125 K HN 0.164 nan 8.250 nan 0.000 0.440 126 V N 1.173 121.175 119.914 0.147 0.000 2.409 126 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 126 V C -1.026 175.175 176.094 0.179 0.000 1.020 126 V CA -0.552 61.827 62.300 0.132 0.000 0.848 126 V CB 1.395 33.264 31.823 0.076 0.000 0.990 126 V HN 0.830 nan 8.190 nan 0.000 0.430 127 S N 4.111 119.950 115.700 0.232 0.000 2.594 127 S HA 0.447 4.917 4.470 -0.000 0.000 0.296 127 S C -0.144 174.576 174.600 0.201 0.000 1.124 127 S CA -0.556 57.782 58.200 0.229 0.000 1.011 127 S CB 1.070 64.431 63.200 0.268 0.000 1.016 127 S HN 0.798 nan 8.310 nan 0.000 0.485 128 Q N 2.782 122.664 119.800 0.137 0.000 2.451 128 Q HA -0.257 4.083 4.340 -0.000 0.000 0.305 128 Q C 0.110 176.155 176.000 0.076 0.000 1.345 128 Q CA 1.110 56.974 55.803 0.102 0.000 0.854 128 Q CB -2.706 26.098 28.738 0.111 0.000 1.162 128 Q HN 1.007 nan 8.270 nan 0.000 0.440 129 N N -1.113 117.624 118.700 0.063 0.000 2.678 129 N HA -0.254 4.486 4.740 -0.000 0.000 0.250 129 N C -0.389 175.111 175.510 -0.017 0.000 1.136 129 N CA 1.542 54.608 53.050 0.027 0.000 0.757 129 N CB -0.409 38.090 38.487 0.020 0.000 1.135 129 N HN 0.462 nan 8.380 nan 0.000 0.565 130 R N 0.922 121.399 120.500 -0.038 0.000 2.407 130 R HA 0.311 4.650 4.340 -0.000 0.000 0.303 130 R C -0.186 175.904 176.300 -0.351 0.000 0.981 130 R CA -0.526 55.439 56.100 -0.226 0.000 0.905 130 R CB 1.230 31.344 30.300 -0.310 0.000 1.099 130 R HN 0.190 nan 8.270 nan 0.000 0.459 131 E N 3.348 123.332 120.200 -0.359 0.000 2.081 131 E HA 0.137 4.486 4.350 -0.000 0.000 0.281 131 E C -1.154 175.267 176.600 -0.297 0.000 0.986 131 E CA -0.379 55.888 56.400 -0.222 0.000 0.796 131 E CB 0.535 30.178 29.700 -0.096 0.000 1.085 131 E HN 0.418 nan 8.360 nan 0.000 0.398 132 Y N 3.772 124.106 120.300 0.057 0.000 2.419 132 Y HA 0.489 5.039 4.550 -0.000 0.000 0.328 132 Y C -0.119 175.838 175.900 0.095 0.000 1.162 132 Y CA -0.855 57.273 58.100 0.047 0.000 1.174 132 Y CB 1.067 39.505 38.460 -0.036 0.000 1.228 132 Y HN 0.422 nan 8.280 nan 0.000 0.473 133 F N -0.264 119.692 119.950 0.010 0.000 2.645 133 F HA 0.827 5.354 4.527 -0.000 0.000 0.310 133 F C -1.488 174.220 175.800 -0.154 0.000 1.102 133 F CA -1.545 56.336 58.000 -0.198 0.000 0.952 133 F CB 1.867 40.700 39.000 -0.278 0.000 1.326 133 F HN 0.455 nan 8.300 nan 0.000 0.456 134 K N 1.429 121.715 120.400 -0.191 0.000 2.555 134 K HA 0.827 5.147 4.320 -0.000 0.000 0.279 134 K C -2.378 174.279 176.600 0.095 0.000 0.986 134 K CA -0.901 55.295 56.287 -0.151 0.000 0.880 134 K CB 2.565 34.978 32.500 -0.145 0.000 1.474 134 K HN 0.705 nan 8.250 nan 0.000 0.433 135 I N 1.251 121.936 120.570 0.192 0.000 2.533 135 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 135 I C -0.494 175.861 176.117 0.396 0.000 1.056 135 I CA -0.379 61.154 61.300 0.389 0.000 1.057 135 I CB 2.311 40.596 38.000 0.475 0.000 1.240 135 I HN 0.808 nan 8.210 nan 0.000 0.423 136 T N 3.761 118.465 114.554 0.250 0.000 2.925 136 T HA 0.695 5.045 4.350 -0.000 0.000 0.285 136 T C -0.570 173.963 174.700 -0.279 0.000 1.021 136 T CA -0.804 61.267 62.100 -0.048 0.000 1.042 136 T CB 1.668 70.353 68.868 -0.305 0.000 1.037 136 T HN 0.519 nan 8.240 nan 0.000 0.481 137 L N 3.040 123.927 121.223 -0.560 0.000 2.294 137 L HA 0.472 4.812 4.340 -0.000 0.000 0.283 137 L C -1.474 175.306 176.870 -0.149 0.000 1.015 137 L CA -0.984 53.528 54.840 -0.547 0.000 0.831 137 L CB 0.606 42.085 42.059 -0.968 0.000 1.217 137 L HN 0.728 nan 8.230 nan 0.000 0.420 138 Y N 2.578 122.791 120.300 -0.146 0.000 2.361 138 Y HA 0.671 5.221 4.550 -0.000 0.000 0.332 138 Y C 0.741 176.750 175.900 0.181 0.000 1.101 138 Y CA -1.300 56.768 58.100 -0.053 0.000 1.137 138 Y CB 2.135 40.350 38.460 -0.408 0.000 1.207 138 Y HN 0.532 nan 8.280 nan 0.000 0.463 139 G N 1.787 110.902 108.800 0.527 0.000 2.542 139 G HA2 0.461 4.420 3.960 -0.000 0.000 0.311 139 G HA3 0.461 4.420 3.960 -0.000 0.000 0.311 139 G C 0.131 175.332 174.900 0.501 0.000 1.298 139 G CA -0.785 44.613 45.100 0.497 0.000 0.973 139 G HN 0.547 nan 8.290 nan 0.000 0.487 140 R N -0.391 120.283 120.500 0.290 0.000 2.189 140 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 140 R C 1.740 178.168 176.300 0.213 0.000 1.074 140 R CA 1.454 57.550 56.100 -0.008 0.000 0.991 140 R CB -0.017 30.181 30.300 -0.171 0.000 0.883 140 R HN 0.709 nan 8.270 nan 0.000 0.457 141 T N -3.896 110.791 114.554 0.223 0.000 2.883 141 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 141 T C 0.496 175.167 174.700 -0.047 0.000 1.041 141 T CA -0.944 61.210 62.100 0.090 0.000 1.007 141 T CB 1.630 70.501 68.868 0.005 0.000 1.220 141 T HN -0.107 nan 8.240 nan 0.000 0.552 142 K N 0.023 120.201 120.400 -0.369 0.000 2.525 142 K HA 0.170 4.490 4.320 -0.000 0.000 0.192 142 K C 0.311 176.851 176.600 -0.100 0.000 1.029 142 K CA 0.599 56.688 56.287 -0.329 0.000 1.029 142 K CB 0.128 32.368 32.500 -0.433 0.000 0.814 142 K HN 0.568 nan 8.250 nan 0.000 0.503 143 E N 0.625 120.796 120.200 -0.048 0.000 2.288 143 E HA 0.472 4.822 4.350 -0.000 0.000 0.268 143 E C -0.960 175.661 176.600 0.035 0.000 0.885 143 E CA -0.598 55.797 56.400 -0.007 0.000 0.767 143 E CB 2.228 31.914 29.700 -0.023 0.000 1.220 143 E HN -0.060 nan 8.360 nan 0.000 0.427 144 L N 0.579 121.825 121.223 0.038 0.000 2.303 144 L HA 0.448 4.788 4.340 -0.000 0.000 0.256 144 L C 0.271 177.150 176.870 0.016 0.000 1.034 144 L CA -1.049 53.823 54.840 0.053 0.000 0.832 144 L CB 2.242 44.349 42.059 0.081 0.000 1.403 144 L HN 0.657 nan 8.230 nan 0.000 0.419 145 T N -2.637 111.926 114.554 0.016 0.000 2.855 145 T HA 0.050 4.400 4.350 -0.000 0.000 0.314 145 T C 1.059 175.747 174.700 -0.020 0.000 1.077 145 T CA -0.315 61.784 62.100 -0.003 0.000 1.095 145 T CB 1.040 69.909 68.868 0.001 0.000 0.987 145 T HN 0.548 nan 8.240 nan 0.000 0.546 146 S N 0.236 115.917 115.700 -0.031 0.000 2.383 146 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 146 S C 1.897 176.487 174.600 -0.017 0.000 1.030 146 S CA 1.440 59.613 58.200 -0.046 0.000 1.002 146 S CB -0.532 62.643 63.200 -0.040 0.000 0.829 146 S HN 0.919 nan 8.310 nan 0.000 0.467 147 E N 0.873 121.068 120.200 -0.008 0.000 2.085 147 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 147 E C 1.934 178.539 176.600 0.008 0.000 0.994 147 E CA 1.014 57.415 56.400 0.001 0.000 0.801 147 E CB -0.156 29.541 29.700 -0.005 0.000 0.743 147 E HN 0.441 nan 8.360 nan 0.000 0.453 148 L N 0.420 121.633 121.223 -0.016 0.000 2.093 148 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 148 L C 2.577 179.508 176.870 0.102 0.000 1.085 148 L CA 1.142 55.965 54.840 -0.029 0.000 0.755 148 L CB -0.238 41.753 42.059 -0.112 0.000 0.904 148 L HN 0.061 nan 8.230 nan 0.000 0.435 149 K N -0.095 120.372 120.400 0.113 0.000 2.097 149 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 149 K C 2.001 178.782 176.600 0.301 0.000 1.050 149 K CA 1.453 57.890 56.287 0.250 0.000 0.938 149 K CB -0.070 32.405 32.500 -0.042 0.000 0.718 149 K HN 0.322 nan 8.250 nan 0.000 0.442 150 E N 1.370 121.660 120.200 0.149 0.000 2.106 150 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 150 E C 1.865 178.567 176.600 0.169 0.000 0.984 150 E CA 1.164 57.650 56.400 0.143 0.000 0.806 150 E CB -0.020 29.724 29.700 0.072 0.000 0.750 150 E HN 0.156 nan 8.360 nan 0.000 0.458 151 N N -0.150 118.642 118.700 0.154 0.000 2.149 151 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 151 N C 1.605 177.271 175.510 0.260 0.000 1.019 151 N CA 1.457 54.600 53.050 0.155 0.000 0.857 151 N CB -0.378 38.159 38.487 0.083 0.000 0.997 151 N HN 0.315 nan 8.380 nan 0.000 0.426 152 F N 0.429 120.475 119.950 0.161 0.000 2.146 152 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 152 F C 1.921 177.855 175.800 0.223 0.000 1.096 152 F CA 1.064 59.194 58.000 0.217 0.000 1.275 152 F CB -0.137 38.988 39.000 0.207 0.000 1.008 152 F HN 0.048 nan 8.300 nan 0.000 0.480 153 I N 0.441 121.108 120.570 0.163 0.000 2.208 153 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 153 I C 2.528 178.637 176.117 -0.014 0.000 1.097 153 I CA 1.473 62.778 61.300 0.008 0.000 1.363 153 I CB -0.445 37.663 38.000 0.180 0.000 1.051 153 I HN 0.095 nan 8.210 nan 0.000 0.413 154 R N -0.308 120.235 120.500 0.071 0.000 2.081 154 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 154 R C 2.334 178.686 176.300 0.086 0.000 1.131 154 R CA 1.583 57.724 56.100 0.069 0.000 0.960 154 R CB -0.469 29.887 30.300 0.094 0.000 0.856 154 R HN 0.232 nan 8.270 nan 0.000 0.436 155 F N 1.495 121.422 119.950 -0.037 0.000 2.134 155 F HA -0.160 4.366 4.527 -0.000 0.000 0.299 155 F C 2.165 177.917 175.800 -0.079 0.000 1.097 155 F CA 1.406 59.382 58.000 -0.039 0.000 1.264 155 F CB -0.407 38.597 39.000 0.006 0.000 1.001 155 F HN -0.143 nan 8.300 nan 0.000 0.479 156 S N 0.400 115.896 115.700 -0.340 0.000 2.368 156 S HA -0.209 4.260 4.470 -0.000 0.000 0.225 156 S C 1.925 176.367 174.600 -0.265 0.000 1.030 156 S CA 1.572 59.517 58.200 -0.424 0.000 0.999 156 S CB -0.331 62.557 63.200 -0.521 0.000 0.844 156 S HN 0.400 nan 8.310 nan 0.000 0.459 157 K N 1.491 121.784 120.400 -0.178 0.000 2.097 157 K HA -0.056 4.263 4.320 -0.000 0.000 0.206 157 K C 2.468 179.001 176.600 -0.113 0.000 1.049 157 K CA 1.438 57.661 56.287 -0.106 0.000 0.933 157 K CB -0.316 32.151 32.500 -0.054 0.000 0.717 157 K HN 0.471 nan 8.250 nan 0.000 0.442 158 S N 1.011 116.629 115.700 -0.137 0.000 2.469 158 S HA -0.069 4.400 4.470 -0.000 0.000 0.238 158 S C 1.562 176.050 174.600 -0.187 0.000 0.998 158 S CA 0.768 58.894 58.200 -0.124 0.000 0.957 158 S CB -0.281 62.883 63.200 -0.061 0.000 0.764 158 S HN 0.231 nan 8.310 nan 0.000 0.514 159 L N 0.760 121.828 121.223 -0.258 0.000 2.653 159 L HA 0.374 4.714 4.340 -0.000 0.000 0.231 159 L C 1.668 178.486 176.870 -0.087 0.000 1.153 159 L CA 0.262 54.967 54.840 -0.224 0.000 0.933 159 L CB -0.484 41.427 42.059 -0.247 0.000 1.175 159 L HN 0.586 nan 8.230 nan 0.000 0.473 160 G N 0.577 109.335 108.800 -0.070 0.000 2.157 160 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 160 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 160 G C 0.082 174.975 174.900 -0.012 0.000 0.979 160 G CA -0.339 44.742 45.100 -0.031 0.000 0.650 160 G HN 0.231 nan 8.290 nan 0.000 0.529 161 L N 2.509 123.718 121.223 -0.023 0.000 2.290 161 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 161 L C -1.298 175.548 176.870 -0.040 0.000 1.078 161 L CA -2.072 52.728 54.840 -0.066 0.000 0.815 161 L CB 1.121 43.123 42.059 -0.096 0.000 1.162 161 L HN -0.007 nan 8.230 nan 0.000 0.435 162 P HA 0.160 nan 4.420 nan 0.000 0.276 162 P C 0.471 177.808 177.300 0.062 0.000 1.252 162 P CA -0.280 62.846 63.100 0.042 0.000 0.802 162 P CB 0.783 32.531 31.700 0.080 0.000 1.035 163 E N 1.797 122.023 120.200 0.043 0.000 2.160 163 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 163 E C 1.338 177.959 176.600 0.035 0.000 0.991 163 E CA 1.839 58.263 56.400 0.040 0.000 0.810 163 E CB -1.345 28.384 29.700 0.047 0.000 0.742 163 E HN 0.700 nan 8.360 nan 0.000 0.466 164 N N -0.382 118.336 118.700 0.029 0.000 2.571 164 N HA -0.129 4.610 4.740 -0.000 0.000 0.189 164 N C 0.735 176.151 175.510 -0.156 0.000 1.154 164 N CA 0.889 53.913 53.050 -0.044 0.000 0.907 164 N CB -0.323 38.125 38.487 -0.065 0.000 0.977 164 N HN 0.614 nan 8.380 nan 0.000 0.449 165 H N -0.109 118.926 119.070 -0.059 0.000 2.542 165 H HA 0.373 4.929 4.556 -0.000 0.000 0.283 165 H C -0.182 175.075 175.328 -0.118 0.000 1.059 165 H CA -0.215 55.778 56.048 -0.093 0.000 1.162 165 H CB 0.942 30.632 29.762 -0.119 0.000 1.539 165 H HN 0.171 nan 8.280 nan 0.000 0.543 166 I N 2.191 122.743 120.570 -0.029 0.000 2.389 166 I HA 0.197 4.366 4.170 -0.000 0.000 0.288 166 I C -0.111 175.947 176.117 -0.099 0.000 0.999 166 I CA -0.949 60.294 61.300 -0.095 0.000 1.129 166 I CB 1.962 39.895 38.000 -0.112 0.000 1.288 166 I HN -0.189 nan 8.210 nan 0.000 0.444 167 V N 2.512 122.334 119.914 -0.154 0.000 2.914 167 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 167 V C -1.154 174.748 176.094 -0.320 0.000 1.084 167 V CA -0.765 61.465 62.300 -0.116 0.000 0.963 167 V CB 2.177 33.985 31.823 -0.024 0.000 1.025 167 V HN 0.464 nan 8.190 nan 0.000 0.432 168 F N 2.583 122.597 119.950 0.106 0.000 2.311 168 F HA 0.626 5.152 4.527 -0.000 0.000 0.371 168 F C -2.146 173.691 175.800 0.060 0.000 1.083 168 F CA -2.032 56.018 58.000 0.083 0.000 1.113 168 F CB 1.225 40.270 39.000 0.076 0.000 1.349 168 F HN 0.371 nan 8.300 nan 0.000 0.470 169 P HA -0.038 nan 4.420 nan 0.000 0.266 169 P C -0.414 176.962 177.300 0.127 0.000 1.193 169 P CA -0.055 63.122 63.100 0.127 0.000 0.770 169 P CB 0.620 32.391 31.700 0.120 0.000 0.836 170 V N 5.701 125.679 119.914 0.107 0.000 2.488 170 V HA 0.172 4.292 4.120 -0.000 0.000 0.277 170 V C -1.875 174.258 176.094 0.065 0.000 1.046 170 V CA -1.509 60.840 62.300 0.082 0.000 0.986 170 V CB 0.577 32.444 31.823 0.074 0.000 0.989 170 V HN 0.568 nan 8.190 nan 0.000 0.475 171 P HA 0.270 nan 4.420 nan 0.000 0.266 171 P C -0.444 176.861 177.300 0.008 0.000 1.195 171 P CA 0.311 63.408 63.100 -0.004 0.000 0.768 171 P CB 0.412 32.083 31.700 -0.049 0.000 0.838 172 I N -1.392 119.182 120.570 0.007 0.000 3.191 172 I HA 0.523 4.693 4.170 -0.000 0.000 0.313 172 I C -0.353 175.746 176.117 -0.029 0.000 1.193 172 I CA -0.812 60.491 61.300 0.005 0.000 0.968 172 I CB 2.510 40.541 38.000 0.051 0.000 1.262 172 I HN -0.018 nan 8.210 nan 0.000 0.456 173 D N 0.387 120.749 120.400 -0.062 0.000 2.454 173 D HA 0.096 4.736 4.640 -0.000 0.000 0.214 173 D C -0.042 176.190 176.300 -0.113 0.000 1.088 173 D CA 0.461 54.420 54.000 -0.069 0.000 0.855 173 D CB 0.467 41.225 40.800 -0.069 0.000 1.025 173 D HN 0.511 nan 8.370 nan 0.000 0.502 174 Q N -0.361 119.300 119.800 -0.231 0.000 2.352 174 Q HA 0.194 4.534 4.340 -0.000 0.000 0.260 174 Q C 1.150 177.026 176.000 -0.207 0.000 0.976 174 Q CA -0.009 55.573 55.803 -0.369 0.000 0.881 174 Q CB 0.900 29.035 28.738 -1.005 0.000 1.235 174 Q HN 0.133 nan 8.270 nan 0.000 0.419 175 c N -0.079 118.445 118.600 -0.126 0.000 5.878 175 c HA -0.286 4.284 4.570 -0.000 0.000 0.327 175 c C 1.668 175.778 174.090 0.034 0.000 2.421 175 c CA 1.111 57.424 56.329 -0.026 0.000 2.184 175 c CB -2.432 40.058 42.510 -0.033 0.000 3.220 175 c HN 1.001 nan 8.230 nan 0.000 0.271 176 I N -0.942 119.663 120.570 0.060 0.000 3.578 176 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 176 I C 0.508 176.719 176.117 0.157 0.000 1.280 176 I CA 0.709 62.083 61.300 0.124 0.000 1.347 176 I CB -0.277 37.850 38.000 0.213 0.000 1.051 176 I HN 0.304 nan 8.210 nan 0.000 0.460 177 D N 0.000 120.472 120.400 0.120 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.070 54.000 0.117 0.000 0.868 177 D CB 0.000 40.849 40.800 0.082 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683