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 3of6_1_C DATA FIRST_RESID 1 DATA SEQUENCE HMGVSQSPRY KVAKRGQDVA LRcDPISGHV SLFWYQQALG QGPEFLTYFQ DATA SEQUENCE NEAQLDKSGL PSDRFFAERP EGSVSTLKIQ RTQQEDSAVY LcASSLGQAY DATA SEQUENCE XXXXEQYFGP GTRLTVTEDL KNVFPPEVAV FEPSEAEISH TQKATLVcLA DATA SEQUENCE TGFYPDHVEL SWWVNGKEVH SGVSTDPQPL KEQPALNDSR YCLSSRLRVS DATA SEQUENCE ATFWQNPRNH FRcQVQFYGL SENDEWTQDR AKPVTQIVSA EAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.324 175.328 -0.006 0.000 0.993 1 H CA 0.000 56.048 56.048 0.001 0.000 1.023 1 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 2 M N 0.601 120.200 119.600 -0.002 0.000 2.615 2 M HA 0.522 5.002 4.480 0.000 0.000 0.262 2 M C 0.955 177.248 176.300 -0.013 0.000 1.198 2 M CA 1.110 56.405 55.300 -0.009 0.000 1.165 2 M CB 1.015 33.615 32.600 0.000 0.000 1.310 2 M HN 0.663 nan 8.290 nan 0.000 0.494 3 G N 0.797 109.599 108.800 0.003 0.000 3.211 3 G HA2 0.563 4.523 3.960 0.000 0.000 0.262 3 G HA3 0.563 4.523 3.960 0.000 0.000 0.262 3 G C -1.122 173.786 174.900 0.013 0.000 1.352 3 G CA -0.711 44.396 45.100 0.012 0.000 1.004 3 G HN 0.010 nan 8.290 nan 0.000 0.559 4 V N 1.134 121.066 119.914 0.030 0.000 2.673 4 V HA 0.426 4.546 4.120 0.000 0.000 0.303 4 V C 0.529 176.624 176.094 0.002 0.000 1.046 4 V CA 0.309 62.616 62.300 0.011 0.000 1.126 4 V CB 0.443 32.274 31.823 0.013 0.000 0.934 4 V HN 0.968 nan 8.190 nan 0.000 0.487 5 S N 4.309 119.999 115.700 -0.016 0.000 2.540 5 S HA 0.732 5.202 4.470 0.000 0.000 0.275 5 S C -1.107 173.477 174.600 -0.027 0.000 1.123 5 S CA -1.015 57.175 58.200 -0.016 0.000 0.907 5 S CB 2.151 65.348 63.200 -0.006 0.000 1.081 5 S HN 0.676 nan 8.310 nan 0.000 0.476 6 Q N 0.864 120.648 119.800 -0.028 0.000 2.416 6 Q HA 0.823 5.163 4.340 0.000 0.000 0.279 6 Q C -1.198 174.794 176.000 -0.014 0.000 1.101 6 Q CA -1.074 54.718 55.803 -0.018 0.000 0.830 6 Q CB 2.333 31.059 28.738 -0.021 0.000 1.402 6 Q HN 0.965 nan 8.270 nan 0.000 0.445 7 S N -0.274 115.430 115.700 0.005 0.000 2.566 7 S HA 0.642 5.112 4.470 0.000 0.000 0.273 7 S C -2.955 171.649 174.600 0.007 0.000 1.157 7 S CA -1.306 56.893 58.200 -0.002 0.000 0.938 7 S CB 1.761 64.965 63.200 0.007 0.000 1.087 7 S HN 0.246 nan 8.310 nan 0.000 0.474 8 P HA 0.523 nan 4.420 nan 0.000 0.278 8 P C 0.374 177.609 177.300 -0.107 0.000 1.266 8 P CA -0.874 62.206 63.100 -0.035 0.000 0.807 8 P CB 0.681 32.369 31.700 -0.019 0.000 1.094 9 R N -0.540 119.855 120.500 -0.176 0.000 2.119 9 R HA 0.041 4.381 4.340 0.000 0.000 0.222 9 R C 0.034 175.869 176.300 -0.776 0.000 1.088 9 R CA 1.255 57.107 56.100 -0.414 0.000 0.984 9 R CB -0.196 29.864 30.300 -0.399 0.000 0.884 9 R HN 0.526 nan 8.270 nan 0.000 0.447 10 Y N -0.476 119.564 120.300 -0.435 0.000 2.512 10 Y HA 0.435 4.985 4.550 0.000 0.000 0.348 10 Y C -0.526 175.173 175.900 -0.334 0.000 0.990 10 Y CA -1.301 56.450 58.100 -0.581 0.000 1.033 10 Y CB 1.953 39.882 38.460 -0.884 0.000 1.259 10 Y HN -0.337 nan 8.280 nan 0.000 0.461 11 K N 1.499 121.816 120.400 -0.137 0.000 2.588 11 K HA 0.562 4.882 4.320 0.000 0.000 0.250 11 K C -2.359 174.323 176.600 0.137 0.000 0.972 11 K CA -0.566 55.733 56.287 0.019 0.000 0.821 11 K CB 1.814 34.326 32.500 0.021 0.000 1.249 11 K HN 0.492 nan 8.250 nan 0.000 0.442 12 V N 4.203 124.215 119.914 0.162 0.000 2.328 12 V HA 0.899 5.019 4.120 0.000 0.000 0.278 12 V C -0.900 175.283 176.094 0.148 0.000 1.021 12 V CA -0.057 62.358 62.300 0.193 0.000 0.838 12 V CB 0.699 32.639 31.823 0.195 0.000 0.999 12 V HN 0.886 nan 8.190 nan 0.000 0.447 13 A N 6.049 128.955 122.820 0.143 0.000 2.337 13 A HA 0.703 5.023 4.320 0.000 0.000 0.331 13 A C -0.336 177.323 177.584 0.126 0.000 1.137 13 A CA -0.935 51.171 52.037 0.115 0.000 0.807 13 A CB 1.284 20.336 19.000 0.086 0.000 1.250 13 A HN 0.879 nan 8.150 nan 0.000 0.468 14 K N 0.685 121.151 120.400 0.109 0.000 2.249 14 K HA 0.496 4.816 4.320 0.000 0.000 0.280 14 K C 0.597 177.247 176.600 0.083 0.000 1.033 14 K CA -0.201 56.149 56.287 0.105 0.000 0.946 14 K CB 0.483 33.039 32.500 0.094 0.000 1.005 14 K HN 0.881 nan 8.250 nan 0.000 0.469 15 R N 2.228 122.779 120.500 0.085 0.000 2.513 15 R HA 0.117 4.457 4.340 0.000 0.000 0.333 15 R C 1.047 177.375 176.300 0.046 0.000 0.925 15 R CA 0.820 56.961 56.100 0.068 0.000 1.072 15 R CB -1.307 29.035 30.300 0.070 0.000 0.914 15 R HN 1.058 nan 8.270 nan 0.000 0.408 16 G N 0.511 109.331 108.800 0.033 0.000 2.184 16 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 16 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 16 G C 0.149 175.056 174.900 0.013 0.000 0.995 16 G CA 0.244 45.355 45.100 0.018 0.000 0.651 16 G HN 0.965 nan 8.290 nan 0.000 0.511 17 Q N 0.929 120.741 119.800 0.019 0.000 2.235 17 Q HA 0.582 4.923 4.340 0.000 0.000 0.256 17 Q C -0.533 175.464 176.000 -0.004 0.000 0.951 17 Q CA -0.482 55.330 55.803 0.016 0.000 0.890 17 Q CB 0.929 29.688 28.738 0.034 0.000 1.279 17 Q HN 0.288 nan 8.270 nan 0.000 0.444 18 D N 0.686 121.080 120.400 -0.010 0.000 2.304 18 D HA 0.438 5.078 4.640 0.000 0.000 0.247 18 D C -0.725 175.553 176.300 -0.037 0.000 1.089 18 D CA -0.188 53.791 54.000 -0.035 0.000 0.910 18 D CB 1.048 41.837 40.800 -0.018 0.000 1.199 18 D HN 0.343 nan 8.370 nan 0.000 0.426 19 V N -2.289 117.578 119.914 -0.078 0.000 3.130 19 V HA 0.961 5.081 4.120 0.000 0.000 0.310 19 V C -1.190 174.836 176.094 -0.114 0.000 1.158 19 V CA -1.263 60.993 62.300 -0.073 0.000 1.029 19 V CB 1.815 33.599 31.823 -0.065 0.000 1.057 19 V HN 0.630 nan 8.190 nan 0.000 0.436 20 A N 3.038 125.806 122.820 -0.087 0.000 2.402 20 A HA 0.853 5.173 4.320 0.000 0.000 0.291 20 A C -1.105 176.435 177.584 -0.073 0.000 1.051 20 A CA -0.568 51.411 52.037 -0.097 0.000 0.716 20 A CB 1.211 20.179 19.000 -0.052 0.000 1.223 20 A HN 1.024 nan 8.150 nan 0.000 0.425 21 L N 2.411 123.574 121.223 -0.100 0.000 2.313 21 L HA 0.630 4.970 4.340 0.000 0.000 0.283 21 L C 0.423 177.339 176.870 0.077 0.000 1.013 21 L CA -0.593 54.243 54.840 -0.006 0.000 0.816 21 L CB 1.695 43.755 42.059 0.002 0.000 1.236 21 L HN 0.834 nan 8.230 nan 0.000 0.419 22 R N 2.042 122.602 120.500 0.100 0.000 2.540 22 R HA 0.647 4.987 4.340 0.000 0.000 0.287 22 R C -1.430 174.950 176.300 0.134 0.000 0.980 22 R CA -0.359 55.803 56.100 0.104 0.000 0.966 22 R CB 1.880 32.205 30.300 0.042 0.000 1.106 22 R HN 0.734 nan 8.270 nan 0.000 0.480 23 c N 3.173 121.840 118.600 0.112 0.000 2.481 23 c HA 0.389 4.959 4.570 0.000 0.000 0.324 23 c C -1.308 172.764 174.090 -0.030 0.000 1.170 23 c CA -0.607 55.729 56.329 0.012 0.000 1.361 23 c CB 1.167 43.630 42.510 -0.078 0.000 1.977 23 c HN 0.866 nan 8.230 nan 0.000 0.459 24 D N 7.211 127.585 120.400 -0.043 0.000 2.460 24 D HA 0.402 5.042 4.640 0.000 0.000 0.268 24 D C -1.840 174.433 176.300 -0.045 0.000 1.153 24 D CA -1.360 52.615 54.000 -0.041 0.000 0.929 24 D CB 1.232 42.017 40.800 -0.026 0.000 1.015 24 D HN 0.475 nan 8.370 nan 0.000 0.502 25 P HA 0.110 nan 4.420 nan 0.000 0.282 25 P C 0.218 177.519 177.300 0.002 0.000 1.286 25 P CA -0.588 62.495 63.100 -0.028 0.000 0.777 25 P CB 1.066 32.743 31.700 -0.040 0.000 1.184 26 I N 0.477 121.090 120.570 0.071 0.000 2.618 26 I HA -0.090 4.080 4.170 0.000 0.000 0.284 26 I C 1.922 178.002 176.117 -0.062 0.000 1.146 26 I CA 0.855 62.150 61.300 -0.008 0.000 1.425 26 I CB -0.122 37.831 38.000 -0.078 0.000 1.383 26 I HN 0.300 nan 8.210 nan 0.000 0.562 27 S N 3.089 118.733 115.700 -0.093 0.000 2.537 27 S HA -0.069 4.401 4.470 0.000 0.000 0.240 27 S C 1.607 176.136 174.600 -0.117 0.000 0.981 27 S CA 0.652 58.800 58.200 -0.087 0.000 0.948 27 S CB -0.519 62.636 63.200 -0.075 0.000 0.759 27 S HN 0.850 nan 8.310 nan 0.000 0.531 28 G N -0.373 108.304 108.800 -0.204 0.000 2.833 28 G HA2 0.235 4.195 3.960 0.000 0.000 0.210 28 G HA3 0.235 4.195 3.960 0.000 0.000 0.210 28 G C 0.138 174.893 174.900 -0.243 0.000 1.139 28 G CA -0.470 44.482 45.100 -0.245 0.000 0.771 28 G HN 0.596 nan 8.290 nan 0.000 0.535 29 H N -0.807 118.215 119.070 -0.081 0.000 2.562 29 H HA 0.356 4.912 4.556 0.000 0.000 0.352 29 H C 0.955 176.252 175.328 -0.053 0.000 1.125 29 H CA -0.567 55.445 56.048 -0.060 0.000 1.379 29 H CB 2.503 32.238 29.762 -0.046 0.000 1.464 29 H HN -0.100 nan 8.280 nan 0.000 0.563 30 V N 0.850 120.830 119.914 0.111 0.000 2.581 30 V HA -0.026 4.094 4.120 0.000 0.000 0.240 30 V C 0.632 176.711 176.094 -0.025 0.000 1.054 30 V CA 0.681 63.001 62.300 0.033 0.000 1.076 30 V CB 0.330 32.178 31.823 0.043 0.000 0.748 30 V HN 0.569 nan 8.190 nan 0.000 0.474 31 S N 1.089 116.787 115.700 -0.003 0.000 2.565 31 S HA 0.603 5.073 4.470 0.000 0.000 0.274 31 S C -0.549 173.870 174.600 -0.301 0.000 1.309 31 S CA -0.014 58.072 58.200 -0.190 0.000 1.043 31 S CB 1.213 64.453 63.200 0.067 0.000 0.939 31 S HN 0.318 nan 8.310 nan 0.000 0.504 32 L N 3.649 124.516 121.223 -0.593 0.000 2.439 32 L HA 0.602 4.942 4.340 0.000 0.000 0.270 32 L C -1.785 174.812 176.870 -0.456 0.000 0.972 32 L CA -0.560 54.054 54.840 -0.377 0.000 0.836 32 L CB 0.709 42.642 42.059 -0.210 0.000 1.255 32 L HN 0.558 nan 8.230 nan 0.000 0.404 33 F N 2.590 122.484 119.950 -0.093 0.000 2.557 33 F HA 0.593 5.120 4.527 0.000 0.000 0.336 33 F C -0.824 174.771 175.800 -0.342 0.000 1.058 33 F CA -0.372 57.579 58.000 -0.082 0.000 0.988 33 F CB 1.488 40.494 39.000 0.009 0.000 1.275 33 F HN 0.326 nan 8.300 nan 0.000 0.488 34 W N 0.809 121.974 121.300 -0.225 0.000 2.900 34 W HA 0.575 5.235 4.660 0.000 0.000 0.336 34 W C -1.635 174.613 176.519 -0.452 0.000 1.064 34 W CA -0.585 56.633 57.345 -0.210 0.000 1.237 34 W CB 1.341 30.707 29.460 -0.157 0.000 1.391 34 W HN 0.280 nan 8.180 nan 0.000 0.468 35 Y N 1.124 121.603 120.300 0.297 0.000 2.598 35 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 35 Y C -0.176 175.843 175.900 0.198 0.000 1.038 35 Y CA -1.306 56.922 58.100 0.213 0.000 1.100 35 Y CB 2.365 40.960 38.460 0.224 0.000 1.281 35 Y HN 0.259 nan 8.280 nan 0.000 0.488 36 Q N 1.829 121.779 119.800 0.251 0.000 2.292 36 Q HA 0.384 4.724 4.340 0.000 0.000 0.270 36 Q C -1.818 174.170 176.000 -0.019 0.000 1.024 36 Q CA -0.740 55.076 55.803 0.023 0.000 0.768 36 Q CB 1.486 30.204 28.738 -0.033 0.000 1.250 36 Q HN 0.716 nan 8.270 nan 0.000 0.447 37 Q N 1.878 121.618 119.800 -0.101 0.000 2.348 37 Q HA 0.767 5.107 4.340 0.000 0.000 0.265 37 Q C -1.421 174.516 176.000 -0.106 0.000 0.998 37 Q CA -0.527 55.230 55.803 -0.077 0.000 0.831 37 Q CB 2.187 30.885 28.738 -0.066 0.000 1.251 37 Q HN 0.645 nan 8.270 nan 0.000 0.456 38 A N 2.192 124.973 122.820 -0.065 0.000 2.549 38 A HA 0.596 4.916 4.320 0.000 0.000 0.297 38 A C -0.146 177.429 177.584 -0.015 0.000 1.061 38 A CA -0.646 51.363 52.037 -0.046 0.000 0.690 38 A CB 0.873 19.846 19.000 -0.046 0.000 1.287 38 A HN 0.846 nan 8.150 nan 0.000 0.402 39 L N 0.349 121.573 121.223 0.001 0.000 4.179 39 L HA -0.279 4.061 4.340 0.000 0.000 0.418 39 L C 1.228 178.101 176.870 0.005 0.000 1.168 39 L CA 0.853 55.700 54.840 0.013 0.000 0.972 39 L CB -1.726 40.343 42.059 0.017 0.000 2.005 39 L HN 2.379 nan 8.230 nan 0.000 0.935 40 G N -0.852 107.945 108.800 -0.005 0.000 2.225 40 G HA2 -0.244 3.716 3.960 0.000 0.000 0.264 40 G HA3 -0.244 3.716 3.960 0.000 0.000 0.264 40 G C 0.129 175.019 174.900 -0.016 0.000 1.060 40 G CA 0.479 45.572 45.100 -0.012 0.000 0.833 40 G HN 0.387 nan 8.290 nan 0.000 0.498 41 Q N -0.676 119.113 119.800 -0.019 0.000 2.306 41 Q HA 0.666 5.006 4.340 0.000 0.000 0.269 41 Q C 1.004 176.989 176.000 -0.026 0.000 1.053 41 Q CA 0.007 55.800 55.803 -0.017 0.000 0.879 41 Q CB 1.411 30.147 28.738 -0.004 0.000 1.344 41 Q HN 0.589 nan 8.270 nan 0.000 0.464 42 G N 1.171 109.958 108.800 -0.023 0.000 2.614 42 G HA2 0.231 4.191 3.960 0.000 0.000 0.239 42 G HA3 0.231 4.191 3.960 0.000 0.000 0.239 42 G C -2.245 172.651 174.900 -0.008 0.000 1.240 42 G CA -0.665 44.414 45.100 -0.035 0.000 0.842 42 G HN 0.323 nan 8.290 nan 0.000 0.584 43 P HA 0.081 nan 4.420 nan 0.000 0.259 43 P C -0.186 177.257 177.300 0.237 0.000 1.211 43 P CA 0.260 63.392 63.100 0.053 0.000 0.810 43 P CB 0.458 32.049 31.700 -0.181 0.000 0.815 44 E N 4.041 124.381 120.200 0.233 0.000 2.223 44 E HA 0.117 4.467 4.350 0.000 0.000 0.282 44 E C -0.528 176.275 176.600 0.339 0.000 1.046 44 E CA -0.822 55.727 56.400 0.247 0.000 0.857 44 E CB 0.194 29.969 29.700 0.124 0.000 1.055 44 E HN 0.210 nan 8.360 nan 0.000 0.409 45 F N 4.944 125.033 119.950 0.230 0.000 2.602 45 F HA -0.023 4.504 4.527 0.000 0.000 0.367 45 F C 0.104 175.914 175.800 0.017 0.000 1.126 45 F CA 0.602 58.645 58.000 0.071 0.000 1.321 45 F CB 0.479 39.529 39.000 0.082 0.000 1.094 45 F HN 0.540 nan 8.300 nan 0.000 0.594 46 L N 2.088 122.775 121.223 -0.893 0.000 2.675 46 L HA 0.289 4.629 4.340 0.000 0.000 0.178 46 L C 0.519 176.952 176.870 -0.728 0.000 1.135 46 L CA 0.386 54.891 54.840 -0.559 0.000 0.855 46 L CB 0.129 42.013 42.059 -0.291 0.000 1.235 46 L HN 0.658 nan 8.230 nan 0.000 0.499 47 T N -2.049 111.936 114.554 -0.948 0.000 2.762 47 T HA 0.452 4.802 4.350 0.000 0.000 0.301 47 T C -2.297 172.292 174.700 -0.184 0.000 1.299 47 T CA -0.344 61.489 62.100 -0.444 0.000 1.005 47 T CB 1.763 70.507 68.868 -0.206 0.000 1.377 47 T HN 0.022 nan 8.240 nan 0.000 0.504 48 Y N 1.176 121.451 120.300 -0.042 0.000 2.442 48 Y HA 0.741 5.291 4.550 0.000 0.000 0.344 48 Y C -2.096 173.654 175.900 -0.249 0.000 0.976 48 Y CA -1.326 56.767 58.100 -0.012 0.000 1.040 48 Y CB 1.396 39.973 38.460 0.195 0.000 1.228 48 Y HN 0.649 nan 8.280 nan 0.000 0.451 49 F N 4.179 123.570 119.950 -0.932 0.000 2.532 49 F HA 0.481 5.008 4.527 0.000 0.000 0.321 49 F C -0.414 174.805 175.800 -0.969 0.000 1.089 49 F CA -0.563 57.026 58.000 -0.685 0.000 0.926 49 F CB 2.179 40.972 39.000 -0.344 0.000 1.168 49 F HN 0.480 nan 8.300 nan 0.000 0.459 50 Q N 3.739 123.372 119.800 -0.278 0.000 2.891 50 Q HA 0.260 4.601 4.340 0.000 0.000 0.242 50 Q C -1.106 174.889 176.000 -0.010 0.000 0.959 50 Q CA -0.488 55.225 55.803 -0.150 0.000 0.707 50 Q CB 0.390 29.138 28.738 0.017 0.000 1.283 50 Q HN 0.758 nan 8.270 nan 0.000 0.480 51 N N 2.603 121.297 118.700 -0.010 0.000 2.681 51 N HA -0.275 4.465 4.740 0.000 0.000 0.259 51 N C 0.154 175.691 175.510 0.046 0.000 1.066 51 N CA 1.850 54.906 53.050 0.010 0.000 0.717 51 N CB -1.524 36.970 38.487 0.012 0.000 0.885 51 N HN 1.005 nan 8.380 nan 0.000 0.547 52 E N -3.824 116.427 120.200 0.085 0.000 3.916 52 E HA -0.208 4.142 4.350 0.000 0.000 0.331 52 E C 0.373 177.122 176.600 0.248 0.000 0.729 52 E CA 2.060 58.548 56.400 0.146 0.000 1.222 52 E CB -1.796 27.939 29.700 0.059 0.000 1.633 52 E HN 1.597 nan 8.360 nan 0.000 0.437 53 A N 0.395 123.326 122.820 0.185 0.000 2.280 53 A HA 0.649 4.969 4.320 0.000 0.000 0.320 53 A C 0.311 177.836 177.584 -0.098 0.000 1.366 53 A CA 0.528 52.604 52.037 0.066 0.000 0.938 53 A CB 0.732 19.755 19.000 0.039 0.000 1.157 53 A HN 0.536 nan 8.150 nan 0.000 0.536 54 Q N 3.112 122.742 119.800 -0.283 0.000 2.837 54 Q HA 0.344 4.684 4.340 0.000 0.000 0.235 54 Q C 1.263 177.118 176.000 -0.241 0.000 1.348 54 Q CA 0.019 55.429 55.803 -0.654 0.000 0.990 54 Q CB 0.008 28.282 28.738 -0.772 0.000 1.570 54 Q HN 0.894 nan 8.270 nan 0.000 0.575 55 L N 1.827 123.003 121.223 -0.079 0.000 1.955 55 L HA -0.104 4.236 4.340 0.000 0.000 0.213 55 L C 1.030 177.928 176.870 0.047 0.000 1.072 55 L CA 2.245 57.115 54.840 0.049 0.000 0.755 55 L CB -0.640 41.526 42.059 0.179 0.000 0.888 55 L HN 0.635 nan 8.230 nan 0.000 0.432 56 D N -1.792 118.678 120.400 0.116 0.000 2.256 56 D HA 0.416 5.056 4.640 0.000 0.000 0.240 56 D C 0.356 176.746 176.300 0.149 0.000 1.062 56 D CA -0.354 53.725 54.000 0.132 0.000 0.832 56 D CB 1.112 42.004 40.800 0.154 0.000 1.135 56 D HN 0.447 nan 8.370 nan 0.000 0.484 57 K N 1.862 122.318 120.400 0.092 0.000 2.438 57 K HA 0.088 4.408 4.320 0.000 0.000 0.205 57 K C 1.388 178.047 176.600 0.097 0.000 1.033 57 K CA -0.185 56.137 56.287 0.059 0.000 1.089 57 K CB 0.685 33.192 32.500 0.013 0.000 0.857 57 K HN 0.195 nan 8.250 nan 0.000 0.522 58 S N 1.195 116.985 115.700 0.151 0.000 2.370 58 S HA -0.154 4.316 4.470 0.000 0.000 0.226 58 S C 2.049 176.738 174.600 0.149 0.000 1.033 58 S CA 1.907 60.187 58.200 0.133 0.000 1.011 58 S CB -0.331 62.940 63.200 0.118 0.000 0.852 58 S HN 0.550 nan 8.310 nan 0.000 0.457 59 G N 1.356 110.308 108.800 0.253 0.000 2.462 59 G HA2 -0.006 3.955 3.960 0.000 0.000 0.220 59 G HA3 -0.006 3.955 3.960 0.000 0.000 0.220 59 G C 0.466 175.364 174.900 -0.004 0.000 1.121 59 G CA 0.281 45.495 45.100 0.190 0.000 0.758 59 G HN 0.528 nan 8.290 nan 0.000 0.559 60 L N 1.721 122.923 121.223 -0.036 0.000 2.562 60 L HA 0.122 4.462 4.340 0.000 0.000 0.271 60 L C -1.173 175.690 176.870 -0.012 0.000 1.167 60 L CA -1.434 53.355 54.840 -0.086 0.000 0.917 60 L CB 0.748 42.807 42.059 -0.001 0.000 1.187 60 L HN 0.052 nan 8.230 nan 0.000 0.482 61 P HA -0.033 nan 4.420 nan 0.000 0.204 61 P C 0.308 177.734 177.300 0.210 0.000 1.012 61 P CA 0.396 63.532 63.100 0.059 0.000 0.835 61 P CB 0.193 31.907 31.700 0.024 0.000 0.603 62 S N 0.225 116.152 115.700 0.377 0.000 2.608 62 S HA 0.028 4.498 4.470 0.000 0.000 0.261 62 S C 0.750 175.504 174.600 0.255 0.000 1.314 62 S CA -0.189 58.169 58.200 0.262 0.000 0.992 62 S CB -0.362 62.950 63.200 0.187 0.000 0.935 62 S HN 0.200 nan 8.310 nan 0.000 0.564 63 D N 0.595 121.081 120.400 0.144 0.000 2.378 63 D HA 0.016 4.656 4.640 0.000 0.000 0.227 63 D C 1.529 177.924 176.300 0.158 0.000 1.012 63 D CA 0.414 54.498 54.000 0.141 0.000 0.905 63 D CB -0.035 40.818 40.800 0.089 0.000 0.895 63 D HN 0.368 nan 8.370 nan 0.000 0.532 64 R N -0.347 120.160 120.500 0.011 0.000 2.189 64 R HA 0.016 4.356 4.340 0.000 0.000 0.218 64 R C 0.210 176.252 176.300 -0.430 0.000 1.074 64 R CA 0.380 56.373 56.100 -0.178 0.000 0.991 64 R CB -0.018 30.005 30.300 -0.462 0.000 0.883 64 R HN 0.134 nan 8.270 nan 0.000 0.457 65 F N 1.704 121.593 119.950 -0.101 0.000 2.404 65 F HA 0.240 4.767 4.527 0.000 0.000 0.358 65 F C -0.348 175.354 175.800 -0.163 0.000 1.120 65 F CA -0.953 56.871 58.000 -0.293 0.000 1.144 65 F CB 0.587 39.468 39.000 -0.198 0.000 1.133 65 F HN -0.138 nan 8.300 nan 0.000 0.495 66 F N 1.308 121.244 119.950 -0.024 0.000 2.617 66 F HA 0.835 5.362 4.527 0.000 0.000 0.325 66 F C -0.781 174.964 175.800 -0.092 0.000 1.179 66 F CA -1.647 56.325 58.000 -0.048 0.000 0.965 66 F CB 0.429 39.404 39.000 -0.042 0.000 1.232 66 F HN 0.460 nan 8.300 nan 0.000 0.461 67 A N 3.282 126.135 122.820 0.055 0.000 2.324 67 A HA 0.807 5.127 4.320 0.000 0.000 0.330 67 A C -0.524 177.257 177.584 0.328 0.000 1.165 67 A CA -0.592 51.464 52.037 0.032 0.000 0.813 67 A CB 1.080 20.005 19.000 -0.125 0.000 1.197 67 A HN 0.920 nan 8.150 nan 0.000 0.484 68 E N 0.735 121.030 120.200 0.159 0.000 2.355 68 E HA 0.796 5.146 4.350 0.000 0.000 0.261 68 E C -0.622 175.831 176.600 -0.245 0.000 0.943 68 E CA -1.132 55.347 56.400 0.132 0.000 0.806 68 E CB 1.640 31.389 29.700 0.081 0.000 1.286 68 E HN 0.511 nan 8.360 nan 0.000 0.424 69 R N 1.045 121.422 120.500 -0.205 0.000 2.891 69 R HA 0.152 4.492 4.340 0.000 0.000 0.202 69 R C -2.474 173.755 176.300 -0.118 0.000 1.510 69 R CA -0.767 55.132 56.100 -0.335 0.000 1.294 69 R CB 0.450 30.256 30.300 -0.822 0.000 1.556 69 R HN 0.412 nan 8.270 nan 0.000 0.694 70 P HA -0.176 nan 4.420 nan 0.000 0.208 70 P C 0.400 177.683 177.300 -0.027 0.000 1.180 70 P CA 1.372 64.458 63.100 -0.023 0.000 0.935 70 P CB 0.306 31.993 31.700 -0.021 0.000 0.785 71 E N -1.469 118.707 120.200 -0.040 0.000 2.515 71 E HA 0.107 4.457 4.350 0.000 0.000 0.201 71 E C 1.294 177.868 176.600 -0.043 0.000 1.071 71 E CA 0.928 57.306 56.400 -0.036 0.000 0.880 71 E CB -1.126 28.552 29.700 -0.037 0.000 0.828 71 E HN 0.334 nan 8.360 nan 0.000 0.540 72 G N -0.190 108.575 108.800 -0.058 0.000 2.153 72 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 72 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 72 G C 0.907 175.756 174.900 -0.086 0.000 0.994 72 G CA 0.848 45.911 45.100 -0.062 0.000 0.698 72 G HN 0.480 nan 8.290 nan 0.000 0.521 73 S N -2.112 113.528 115.700 -0.099 0.000 3.386 73 S HA 0.527 4.997 4.470 0.000 0.000 0.181 73 S C 0.744 175.273 174.600 -0.117 0.000 0.763 73 S CA 0.503 58.648 58.200 -0.092 0.000 0.847 73 S CB 0.569 63.730 63.200 -0.065 0.000 0.980 73 S HN 0.871 nan 8.310 nan 0.000 0.676 74 V N 3.038 122.893 119.914 -0.099 0.000 2.521 74 V HA 0.516 4.636 4.120 0.000 0.000 0.286 74 V C 0.318 176.333 176.094 -0.132 0.000 1.034 74 V CA -0.051 62.195 62.300 -0.090 0.000 1.045 74 V CB 0.924 32.714 31.823 -0.055 0.000 0.974 74 V HN 0.650 nan 8.190 nan 0.000 0.480 75 S N 3.648 119.281 115.700 -0.111 0.000 2.593 75 S HA 0.706 5.176 4.470 0.000 0.000 0.297 75 S C -0.308 174.324 174.600 0.053 0.000 1.112 75 S CA -0.428 57.697 58.200 -0.125 0.000 1.043 75 S CB 1.510 64.652 63.200 -0.096 0.000 1.054 75 S HN 0.819 nan 8.310 nan 0.000 0.516 76 T N 4.120 118.667 114.554 -0.011 0.000 3.050 76 T HA 0.376 4.726 4.350 0.000 0.000 0.310 76 T C -1.362 173.234 174.700 -0.174 0.000 0.978 76 T CA -0.397 61.689 62.100 -0.023 0.000 1.013 76 T CB 1.000 69.853 68.868 -0.026 0.000 1.000 76 T HN 0.498 nan 8.240 nan 0.000 0.447 77 L N 4.277 125.262 121.223 -0.397 0.000 2.275 77 L HA 0.640 4.980 4.340 0.000 0.000 0.288 77 L C -0.428 176.143 176.870 -0.498 0.000 1.046 77 L CA -0.069 54.382 54.840 -0.648 0.000 0.805 77 L CB 0.454 41.718 42.059 -1.325 0.000 1.193 77 L HN 0.468 nan 8.230 nan 0.000 0.426 78 K N 5.734 125.799 120.400 -0.558 0.000 2.221 78 K HA 0.704 5.024 4.320 0.000 0.000 0.243 78 K C -1.255 174.858 176.600 -0.812 0.000 0.968 78 K CA -0.712 55.226 56.287 -0.581 0.000 0.846 78 K CB 2.278 34.520 32.500 -0.430 0.000 1.141 78 K HN 0.513 nan 8.250 nan 0.000 0.434 79 I N 1.974 122.197 120.570 -0.579 0.000 2.512 79 I HA 0.151 4.321 4.170 0.000 0.000 0.287 79 I C -0.788 175.113 176.117 -0.361 0.000 1.069 79 I CA -0.761 60.191 61.300 -0.579 0.000 1.056 79 I CB 2.184 39.922 38.000 -0.438 0.000 1.229 79 I HN 0.410 nan 8.210 nan 0.000 0.429 80 Q N 4.524 124.132 119.800 -0.320 0.000 2.294 80 Q HA 0.500 4.840 4.340 0.000 0.000 0.257 80 Q C 0.365 176.291 176.000 -0.123 0.000 0.955 80 Q CA -0.487 55.244 55.803 -0.119 0.000 0.936 80 Q CB 1.245 29.987 28.738 0.006 0.000 1.188 80 Q HN 0.715 nan 8.270 nan 0.000 0.420 81 R N 0.591 121.049 120.500 -0.070 0.000 2.877 81 R HA -0.140 4.200 4.340 0.000 0.000 0.275 81 R C -0.053 176.214 176.300 -0.055 0.000 0.924 81 R CA 0.804 56.878 56.100 -0.044 0.000 0.715 81 R CB -3.103 27.180 30.300 -0.028 0.000 1.761 81 R HN 0.844 nan 8.270 nan 0.000 0.498 82 T N 0.200 114.728 114.554 -0.043 0.000 2.831 82 T HA 0.376 4.726 4.350 0.000 0.000 0.291 82 T C 0.405 175.121 174.700 0.028 0.000 0.981 82 T CA 0.060 62.150 62.100 -0.016 0.000 1.174 82 T CB 1.155 70.035 68.868 0.021 0.000 0.929 82 T HN 0.807 nan 8.240 nan 0.000 0.532 83 Q N 1.585 121.410 119.800 0.042 0.000 2.185 83 Q HA 0.352 4.692 4.340 0.000 0.000 0.225 83 Q C 1.458 177.515 176.000 0.095 0.000 0.983 83 Q CA -0.579 55.262 55.803 0.064 0.000 0.950 83 Q CB 0.839 29.613 28.738 0.062 0.000 1.176 83 Q HN 0.782 nan 8.270 nan 0.000 0.510 84 Q N 0.546 120.402 119.800 0.092 0.000 2.170 84 Q HA -0.191 4.149 4.340 0.000 0.000 0.203 84 Q C 0.818 176.886 176.000 0.113 0.000 0.976 84 Q CA 1.976 57.842 55.803 0.105 0.000 0.858 84 Q CB 0.153 28.946 28.738 0.091 0.000 0.907 84 Q HN 0.706 nan 8.270 nan 0.000 0.433 85 E N -1.149 119.118 120.200 0.111 0.000 2.511 85 E HA -0.098 4.252 4.350 0.000 0.000 0.196 85 E C 0.234 176.924 176.600 0.149 0.000 1.066 85 E CA 0.706 57.175 56.400 0.115 0.000 0.871 85 E CB 0.144 29.909 29.700 0.107 0.000 0.863 85 E HN 0.284 nan 8.360 nan 0.000 0.520 86 D N 1.158 121.666 120.400 0.179 0.000 2.349 86 D HA 0.014 4.654 4.640 0.000 0.000 0.215 86 D C -0.089 176.350 176.300 0.233 0.000 1.016 86 D CA 0.268 54.424 54.000 0.261 0.000 0.870 86 D CB 0.227 41.181 40.800 0.257 0.000 0.917 86 D HN -0.029 nan 8.370 nan 0.000 0.524 87 S N 0.890 116.685 115.700 0.158 0.000 2.507 87 S HA 0.460 4.930 4.470 0.000 0.000 0.299 87 S C 0.265 174.896 174.600 0.050 0.000 1.214 87 S CA -0.223 58.054 58.200 0.128 0.000 1.137 87 S CB 0.307 63.581 63.200 0.123 0.000 1.009 87 S HN 0.322 nan 8.310 nan 0.000 0.512 88 A N 3.245 126.058 122.820 -0.012 0.000 2.511 88 A HA 0.671 4.991 4.320 0.000 0.000 0.293 88 A C -1.409 176.018 177.584 -0.262 0.000 1.098 88 A CA -0.716 51.210 52.037 -0.184 0.000 0.643 88 A CB 0.821 19.616 19.000 -0.342 0.000 1.302 88 A HN 0.450 nan 8.150 nan 0.000 0.446 89 V N 1.306 121.049 119.914 -0.285 0.000 2.347 89 V HA 0.419 4.539 4.120 0.000 0.000 0.280 89 V C -1.331 174.634 176.094 -0.216 0.000 1.021 89 V CA -0.174 62.016 62.300 -0.184 0.000 0.847 89 V CB 0.405 32.167 31.823 -0.101 0.000 0.990 89 V HN 0.634 nan 8.190 nan 0.000 0.444 90 Y N 5.320 125.684 120.300 0.107 0.000 2.327 90 Y HA 0.583 5.133 4.550 0.000 0.000 0.336 90 Y C 0.319 176.346 175.900 0.213 0.000 1.035 90 Y CA -0.435 57.797 58.100 0.219 0.000 1.165 90 Y CB 0.900 39.546 38.460 0.310 0.000 1.181 90 Y HN 0.435 nan 8.280 nan 0.000 0.494 91 L N 3.028 124.461 121.223 0.351 0.000 2.358 91 L HA 0.676 5.016 4.340 0.000 0.000 0.268 91 L C -0.522 176.323 176.870 -0.041 0.000 1.032 91 L CA -0.938 54.030 54.840 0.214 0.000 0.805 91 L CB 1.737 44.006 42.059 0.350 0.000 1.253 91 L HN 0.671 nan 8.230 nan 0.000 0.452 92 c N 1.329 119.808 118.600 -0.202 0.000 2.609 92 c HA 0.908 5.478 4.570 0.000 0.000 0.313 92 c C -0.386 173.500 174.090 -0.341 0.000 1.175 92 c CA -0.273 55.724 56.329 -0.554 0.000 1.434 92 c CB 0.751 42.759 42.510 -0.838 0.000 2.005 92 c HN 0.919 nan 8.230 nan 0.000 0.471 93 A N 3.611 126.236 122.820 -0.324 0.000 2.423 93 A HA 0.981 5.301 4.320 0.000 0.000 0.304 93 A C -0.527 177.017 177.584 -0.066 0.000 1.104 93 A CA -0.139 51.685 52.037 -0.355 0.000 0.757 93 A CB 1.679 20.263 19.000 -0.694 0.000 1.313 93 A HN 1.865 nan 8.150 nan 0.000 0.423 94 S N 0.176 115.816 115.700 -0.100 0.000 2.575 94 S HA 0.816 5.286 4.470 0.000 0.000 0.278 94 S C -0.646 173.723 174.600 -0.385 0.000 1.139 94 S CA 0.046 58.157 58.200 -0.149 0.000 0.954 94 S CB 1.241 64.344 63.200 -0.161 0.000 1.054 94 S HN 2.009 nan 8.310 nan 0.000 0.483 95 S N 2.551 118.149 115.700 -0.170 0.000 2.564 95 S HA 0.590 5.060 4.470 0.000 0.000 0.274 95 S C 0.665 175.394 174.600 0.215 0.000 1.124 95 S CA -1.166 57.020 58.200 -0.022 0.000 0.869 95 S CB 0.707 64.060 63.200 0.255 0.000 1.105 95 S HN 0.611 nan 8.310 nan 0.000 0.472 96 L N 1.094 122.493 121.223 0.293 0.000 1.994 96 L HA 0.187 4.527 4.340 0.000 0.000 0.208 96 L C 1.505 178.407 176.870 0.054 0.000 1.071 96 L CA 1.600 56.499 54.840 0.100 0.000 0.745 96 L CB -0.917 40.993 42.059 -0.247 0.000 0.892 96 L HN 0.892 nan 8.230 nan 0.000 0.431 97 G N -2.282 106.605 108.800 0.144 0.000 2.714 97 G HA2 0.288 4.248 3.960 0.000 0.000 0.292 97 G HA3 0.288 4.248 3.960 0.000 0.000 0.292 97 G C -0.189 174.947 174.900 0.394 0.000 1.308 97 G CA -0.398 44.888 45.100 0.311 0.000 0.964 97 G HN 0.001 nan 8.290 nan 0.000 0.484 98 Q N -0.734 119.268 119.800 0.338 0.000 2.291 98 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 98 Q C 2.136 178.275 176.000 0.231 0.000 0.970 98 Q CA 1.649 57.648 55.803 0.327 0.000 0.876 98 Q CB -0.057 28.792 28.738 0.185 0.000 0.935 98 Q HN 0.562 nan 8.270 nan 0.000 0.455 99 A N -0.922 122.018 122.820 0.201 0.000 2.267 99 A HA 0.153 4.473 4.320 0.000 0.000 0.213 99 A C -0.023 177.570 177.584 0.014 0.000 1.192 99 A CA -0.290 51.786 52.037 0.064 0.000 0.851 99 A CB 0.072 19.065 19.000 -0.011 0.000 0.881 99 A HN 0.299 nan 8.150 nan 0.000 0.494 106 Q N 0.753 120.466 119.800 -0.144 0.000 2.257 106 Q HA 0.517 4.857 4.340 0.000 0.000 0.262 106 Q C -1.262 174.549 176.000 -0.315 0.000 0.997 106 Q CA -0.749 54.947 55.803 -0.178 0.000 0.873 106 Q CB 1.674 30.253 28.738 -0.264 0.000 1.312 106 Q HN 0.420 nan 8.270 nan 0.000 0.450 107 Y N 0.939 121.129 120.300 -0.184 0.000 2.376 107 Y HA 0.349 4.899 4.550 0.000 0.000 0.326 107 Y C -0.774 175.042 175.900 -0.140 0.000 0.970 107 Y CA -0.607 57.449 58.100 -0.073 0.000 1.248 107 Y CB 0.656 39.071 38.460 -0.076 0.000 1.117 107 Y HN 0.494 nan 8.280 nan 0.000 0.476 108 F N 1.200 121.167 119.950 0.028 0.000 2.370 108 F HA 0.648 5.176 4.527 0.000 0.000 0.324 108 F C 1.115 176.912 175.800 -0.005 0.000 1.116 108 F CA -0.404 57.590 58.000 -0.010 0.000 1.123 108 F CB 0.961 39.924 39.000 -0.062 0.000 1.238 108 F HN 0.509 nan 8.300 nan 0.000 0.536 109 G N 0.799 109.678 108.800 0.132 0.000 2.552 109 G HA2 0.443 4.403 3.960 0.000 0.000 0.318 109 G HA3 0.443 4.403 3.960 0.000 0.000 0.318 109 G C -2.143 172.782 174.900 0.042 0.000 1.240 109 G CA -1.339 43.791 45.100 0.051 0.000 1.002 109 G HN 0.399 nan 8.290 nan 0.000 0.493 110 P HA 0.086 nan 4.420 nan 0.000 0.219 110 P C 1.106 178.364 177.300 -0.070 0.000 1.146 110 P CA 1.747 64.822 63.100 -0.042 0.000 0.808 110 P CB -0.063 31.598 31.700 -0.065 0.000 0.779 111 G N -1.810 106.962 108.800 -0.046 0.000 2.795 111 G HA2 -0.110 3.850 3.960 0.000 0.000 0.664 111 G HA3 -0.110 3.850 3.960 0.000 0.000 0.664 111 G C -0.710 174.145 174.900 -0.076 0.000 1.381 111 G CA -0.539 44.547 45.100 -0.023 0.000 0.853 111 G HN 0.116 nan 8.290 nan 0.000 0.545 112 T N 0.619 115.176 114.554 0.005 0.000 2.815 112 T HA 0.526 4.876 4.350 0.000 0.000 0.289 112 T C 0.506 175.172 174.700 -0.056 0.000 1.000 112 T CA -0.549 61.524 62.100 -0.044 0.000 0.958 112 T CB 1.363 70.289 68.868 0.097 0.000 0.944 112 T HN 0.692 nan 8.240 nan 0.000 0.442 113 R N 3.543 123.876 120.500 -0.278 0.000 2.429 113 R HA 0.343 4.683 4.340 0.000 0.000 0.302 113 R C -0.578 175.683 176.300 -0.065 0.000 1.268 113 R CA -0.597 55.381 56.100 -0.203 0.000 1.090 113 R CB -0.175 29.904 30.300 -0.368 0.000 1.102 113 R HN 0.381 nan 8.270 nan 0.000 0.522 114 L N 3.246 124.533 121.223 0.108 0.000 2.312 114 L HA 0.426 4.766 4.340 0.000 0.000 0.281 114 L C -0.896 176.110 176.870 0.227 0.000 1.070 114 L CA 0.471 55.428 54.840 0.194 0.000 0.805 114 L CB 2.074 44.324 42.059 0.319 0.000 1.174 114 L HN 0.458 nan 8.230 nan 0.000 0.434 115 T N 4.459 119.159 114.554 0.243 0.000 2.949 115 T HA 0.468 4.818 4.350 0.000 0.000 0.300 115 T C -0.966 173.838 174.700 0.174 0.000 0.988 115 T CA -0.397 61.812 62.100 0.182 0.000 0.993 115 T CB 1.291 70.205 68.868 0.076 0.000 0.984 115 T HN 0.332 nan 8.240 nan 0.000 0.442 116 V N 4.045 124.061 119.914 0.170 0.000 2.394 116 V HA 0.640 4.760 4.120 0.000 0.000 0.282 116 V C 0.239 176.448 176.094 0.192 0.000 1.031 116 V CA -0.408 61.991 62.300 0.165 0.000 0.881 116 V CB 1.490 33.397 31.823 0.140 0.000 0.982 116 V HN 0.974 nan 8.190 nan 0.000 0.451 117 T N 3.160 117.834 114.554 0.201 0.000 2.893 117 T HA 0.301 4.651 4.350 0.000 0.000 0.293 117 T C 0.799 175.590 174.700 0.150 0.000 1.027 117 T CA -0.594 61.637 62.100 0.219 0.000 0.988 117 T CB 2.220 71.291 68.868 0.338 0.000 1.043 117 T HN 0.651 nan 8.240 nan 0.000 0.461 118 E N 1.232 121.500 120.200 0.114 0.000 2.086 118 E HA -0.142 4.208 4.350 0.000 0.000 0.200 118 E C 0.400 177.048 176.600 0.080 0.000 1.012 118 E CA 1.662 58.109 56.400 0.080 0.000 0.812 118 E CB 0.166 29.899 29.700 0.055 0.000 0.743 118 E HN 0.598 nan 8.360 nan 0.000 0.453 119 D N -1.832 118.625 120.400 0.094 0.000 2.732 119 D HA 0.197 4.837 4.640 0.000 0.000 0.229 119 D C 0.624 177.018 176.300 0.156 0.000 1.152 119 D CA -0.428 53.629 54.000 0.096 0.000 0.854 119 D CB 1.371 42.205 40.800 0.057 0.000 1.590 119 D HN -0.190 nan 8.370 nan 0.000 0.468 120 L N 1.971 123.309 121.223 0.190 0.000 2.551 120 L HA 0.008 4.348 4.340 0.000 0.000 0.228 120 L C 2.425 179.544 176.870 0.415 0.000 1.153 120 L CA 0.881 55.906 54.840 0.308 0.000 0.851 120 L CB -0.654 41.633 42.059 0.380 0.000 0.959 120 L HN 0.498 nan 8.230 nan 0.000 0.451 121 K N -0.218 120.351 120.400 0.282 0.000 2.439 121 K HA -0.083 4.237 4.320 0.000 0.000 0.197 121 K C 1.465 178.157 176.600 0.154 0.000 1.041 121 K CA 1.134 57.587 56.287 0.278 0.000 0.970 121 K CB -0.708 31.838 32.500 0.076 0.000 0.773 121 K HN 0.345 nan 8.250 nan 0.000 0.479 122 N N 0.250 119.052 118.700 0.170 0.000 2.461 122 N HA 0.041 4.781 4.740 0.000 0.000 0.188 122 N C -0.194 175.491 175.510 0.290 0.000 1.134 122 N CA 0.157 53.311 53.050 0.174 0.000 0.878 122 N CB 0.178 38.647 38.487 -0.029 0.000 0.972 122 N HN 0.272 nan 8.380 nan 0.000 0.456 123 V N 1.530 121.546 119.914 0.171 0.000 2.488 123 V HA 0.268 4.388 4.120 0.000 0.000 0.277 123 V C -0.356 175.631 176.094 -0.178 0.000 1.046 123 V CA -0.103 62.334 62.300 0.228 0.000 0.986 123 V CB 0.064 31.991 31.823 0.174 0.000 0.989 123 V HN -0.034 nan 8.190 nan 0.000 0.475 124 F N 5.020 125.107 119.950 0.229 0.000 2.581 124 F HA 0.543 5.070 4.527 0.000 0.000 0.311 124 F C -2.465 173.138 175.800 -0.328 0.000 1.113 124 F CA -2.309 55.697 58.000 0.009 0.000 0.935 124 F CB 2.460 41.485 39.000 0.041 0.000 1.232 124 F HN 0.318 nan 8.300 nan 0.000 0.445 125 P HA 0.237 nan 4.420 nan 0.000 0.274 125 P C -2.650 174.426 177.300 -0.374 0.000 1.237 125 P CA -1.276 61.323 63.100 -0.835 0.000 0.793 125 P CB 0.212 31.659 31.700 -0.422 0.000 0.977 126 P HA 0.255 nan 4.420 nan 0.000 0.274 126 P C -0.363 176.891 177.300 -0.077 0.000 1.231 126 P CA 0.191 63.217 63.100 -0.124 0.000 0.790 126 P CB 0.120 31.639 31.700 -0.301 0.000 0.951 127 E N 1.765 121.967 120.200 0.003 0.000 2.173 127 E HA 0.420 4.770 4.350 0.000 0.000 0.249 127 E C -0.647 175.943 176.600 -0.016 0.000 0.923 127 E CA -0.685 55.709 56.400 -0.009 0.000 0.754 127 E CB 0.121 29.832 29.700 0.018 0.000 1.177 127 E HN 0.284 nan 8.360 nan 0.000 0.430 128 V N 1.081 120.959 119.914 -0.059 0.000 2.498 128 V HA 0.822 4.942 4.120 0.000 0.000 0.279 128 V C 0.469 176.516 176.094 -0.078 0.000 1.048 128 V CA 0.011 62.266 62.300 -0.076 0.000 0.967 128 V CB 0.953 32.703 31.823 -0.122 0.000 0.988 128 V HN 1.029 nan 8.190 nan 0.000 0.473 129 A N 4.509 127.284 122.820 -0.074 0.000 2.549 129 A HA 0.852 5.172 4.320 0.000 0.000 0.297 129 A C -1.270 176.216 177.584 -0.163 0.000 1.061 129 A CA -0.521 51.427 52.037 -0.148 0.000 0.690 129 A CB 2.068 20.953 19.000 -0.192 0.000 1.287 129 A HN 0.567 nan 8.150 nan 0.000 0.402 130 V N 1.764 121.538 119.914 -0.233 0.000 2.495 130 V HA 0.576 4.697 4.120 0.000 0.000 0.298 130 V C -1.106 174.838 176.094 -0.250 0.000 1.031 130 V CA -0.274 61.965 62.300 -0.103 0.000 0.871 130 V CB 1.240 33.072 31.823 0.014 0.000 0.988 130 V HN 0.711 nan 8.190 nan 0.000 0.432 131 F N 1.963 121.941 119.950 0.048 0.000 2.450 131 F HA 0.504 5.031 4.527 0.000 0.000 0.332 131 F C 0.773 176.538 175.800 -0.058 0.000 1.093 131 F CA -0.636 57.370 58.000 0.011 0.000 1.003 131 F CB 1.284 40.282 39.000 -0.003 0.000 1.151 131 F HN 0.451 nan 8.300 nan 0.000 0.474 132 E N 2.924 123.185 120.200 0.102 0.000 2.349 132 E HA 0.274 4.624 4.350 0.000 0.000 0.265 132 E C -2.246 174.226 176.600 -0.214 0.000 1.064 132 E CA -1.817 54.510 56.400 -0.122 0.000 0.886 132 E CB 0.333 30.112 29.700 0.133 0.000 1.036 132 E HN 0.258 nan 8.360 nan 0.000 0.413 133 P HA -0.045 nan 4.420 nan 0.000 0.270 133 P C -0.850 176.345 177.300 -0.175 0.000 1.223 133 P CA -0.071 62.785 63.100 -0.407 0.000 0.785 133 P CB 0.529 31.819 31.700 -0.683 0.000 0.923 134 S N -0.219 115.413 115.700 -0.112 0.000 2.578 134 S HA 0.232 4.702 4.470 0.000 0.000 0.283 134 S C 0.889 175.483 174.600 -0.010 0.000 1.195 134 S CA -0.635 57.542 58.200 -0.038 0.000 1.050 134 S CB 1.137 64.312 63.200 -0.042 0.000 1.012 134 S HN 0.405 nan 8.310 nan 0.000 0.511 135 E N 1.572 121.790 120.200 0.029 0.000 2.204 135 E HA -0.134 4.217 4.350 0.000 0.000 0.195 135 E C 2.167 178.790 176.600 0.037 0.000 0.990 135 E CA 1.116 57.545 56.400 0.049 0.000 0.821 135 E CB -0.355 29.381 29.700 0.059 0.000 0.750 135 E HN 0.854 nan 8.360 nan 0.000 0.477 136 A N 1.518 124.349 122.820 0.019 0.000 1.933 136 A HA -0.252 4.068 4.320 0.000 0.000 0.218 136 A C 2.071 179.670 177.584 0.025 0.000 1.175 136 A CA 1.568 53.614 52.037 0.016 0.000 0.628 136 A CB -0.344 18.648 19.000 -0.013 0.000 0.814 136 A HN 0.265 nan 8.150 nan 0.000 0.444 137 E N -0.165 120.034 120.200 -0.001 0.000 2.076 137 E HA -0.098 4.252 4.350 0.000 0.000 0.190 137 E C 1.849 178.477 176.600 0.046 0.000 0.979 137 E CA 0.925 57.326 56.400 0.002 0.000 0.807 137 E CB -0.176 29.492 29.700 -0.053 0.000 0.761 137 E HN 0.666 nan 8.360 nan 0.000 0.454 138 I N 0.766 121.356 120.570 0.034 0.000 2.315 138 I HA -0.176 3.994 4.170 0.000 0.000 0.248 138 I C 2.032 178.190 176.117 0.067 0.000 1.117 138 I CA 0.766 62.098 61.300 0.053 0.000 1.404 138 I CB -0.062 37.983 38.000 0.075 0.000 1.071 138 I HN 0.008 nan 8.210 nan 0.000 0.419 139 S N -1.206 114.538 115.700 0.074 0.000 2.603 139 S HA -0.080 4.390 4.470 0.000 0.000 0.220 139 S C 1.319 175.970 174.600 0.085 0.000 0.967 139 S CA 0.466 58.707 58.200 0.068 0.000 0.920 139 S CB -0.247 62.990 63.200 0.063 0.000 0.773 139 S HN 0.539 nan 8.310 nan 0.000 0.529 140 H N 1.188 120.258 119.070 0.000 0.000 2.329 140 H HA 0.086 4.643 4.556 0.000 0.000 0.285 140 H C 2.223 177.547 175.328 -0.007 0.000 1.062 140 H CA 1.476 57.521 56.048 -0.005 0.000 1.511 140 H CB -0.134 29.621 29.762 -0.011 0.000 1.471 140 H HN 0.291 nan 8.280 nan 0.000 0.613 141 T N -1.573 113.090 114.554 0.182 0.000 3.113 141 T HA 0.023 4.373 4.350 0.000 0.000 0.256 141 T C 0.554 175.271 174.700 0.030 0.000 1.131 141 T CA 0.474 62.629 62.100 0.092 0.000 1.074 141 T CB 0.060 68.997 68.868 0.115 0.000 0.944 141 T HN 0.430 nan 8.240 nan 0.000 0.516 142 Q N -0.100 119.721 119.800 0.035 0.000 2.468 142 Q HA -0.146 4.194 4.340 0.000 0.000 0.256 142 Q C -0.529 175.491 176.000 0.034 0.000 0.984 142 Q CA 1.217 57.040 55.803 0.033 0.000 1.110 142 Q CB -1.688 27.061 28.738 0.019 0.000 1.527 142 Q HN 0.702 nan 8.270 nan 0.000 0.535 143 K N -0.672 119.739 120.400 0.018 0.000 2.385 143 K HA 0.782 5.102 4.320 0.000 0.000 0.248 143 K C -0.682 175.888 176.600 -0.050 0.000 0.955 143 K CA -0.089 56.193 56.287 -0.008 0.000 0.816 143 K CB 2.020 34.503 32.500 -0.027 0.000 1.250 143 K HN 0.104 nan 8.250 nan 0.000 0.434 144 A N 1.403 124.166 122.820 -0.094 0.000 2.303 144 A HA 0.542 4.863 4.320 0.000 0.000 0.320 144 A C -0.782 176.616 177.584 -0.310 0.000 1.192 144 A CA -0.497 51.396 52.037 -0.239 0.000 0.821 144 A CB 1.019 19.827 19.000 -0.321 0.000 1.188 144 A HN 0.547 nan 8.150 nan 0.000 0.492 145 T N 3.141 117.494 114.554 -0.336 0.000 2.792 145 T HA 0.532 4.882 4.350 0.000 0.000 0.280 145 T C -0.635 173.847 174.700 -0.363 0.000 0.990 145 T CA -0.159 61.752 62.100 -0.316 0.000 0.960 145 T CB 0.608 69.352 68.868 -0.207 0.000 0.939 145 T HN 0.380 nan 8.240 nan 0.000 0.439 146 L N 3.455 124.440 121.223 -0.397 0.000 2.309 146 L HA 0.600 4.940 4.340 0.000 0.000 0.282 146 L C -0.217 176.650 176.870 -0.005 0.000 1.036 146 L CA -0.586 54.094 54.840 -0.267 0.000 0.806 146 L CB 1.560 43.421 42.059 -0.331 0.000 1.220 146 L HN 0.368 nan 8.230 nan 0.000 0.429 147 V N 2.044 122.058 119.914 0.166 0.000 2.384 147 V HA 0.366 4.486 4.120 0.000 0.000 0.287 147 V C -0.398 175.936 176.094 0.399 0.000 1.020 147 V CA -0.615 61.843 62.300 0.264 0.000 0.850 147 V CB 1.650 33.556 31.823 0.139 0.000 0.987 147 V HN 0.900 nan 8.190 nan 0.000 0.436 148 c N 7.342 126.169 118.600 0.379 0.000 2.355 148 c HA 0.771 5.341 4.570 0.000 0.000 0.332 148 c C -0.470 173.710 174.090 0.149 0.000 1.255 148 c CA -0.531 55.905 56.329 0.178 0.000 1.792 148 c CB -0.206 42.233 42.510 -0.117 0.000 2.300 148 c HN 0.862 nan 8.230 nan 0.000 0.515 149 L N 5.705 127.010 121.223 0.136 0.000 2.381 149 L HA 0.672 5.012 4.340 0.000 0.000 0.274 149 L C 0.017 176.936 176.870 0.082 0.000 0.988 149 L CA -0.359 54.565 54.840 0.141 0.000 0.824 149 L CB 1.598 43.794 42.059 0.228 0.000 1.263 149 L HN 0.803 nan 8.230 nan 0.000 0.410 150 A N 2.044 124.918 122.820 0.089 0.000 2.285 150 A HA 0.746 5.066 4.320 0.000 0.000 0.310 150 A C -0.090 177.678 177.584 0.306 0.000 1.266 150 A CA -0.427 51.652 52.037 0.071 0.000 0.832 150 A CB 0.940 19.852 19.000 -0.146 0.000 1.163 150 A HN 0.677 nan 8.150 nan 0.000 0.499 151 T N -1.232 113.486 114.554 0.272 0.000 2.930 151 T HA 0.676 5.026 4.350 0.000 0.000 0.290 151 T C 0.733 175.584 174.700 0.252 0.000 1.052 151 T CA -0.006 62.260 62.100 0.277 0.000 1.017 151 T CB 1.422 70.369 68.868 0.132 0.000 1.137 151 T HN 2.295 nan 8.240 nan 0.000 0.511 152 G N 1.323 110.185 108.800 0.105 0.000 2.295 152 G HA2 -0.116 3.844 3.960 0.000 0.000 0.287 152 G HA3 -0.116 3.844 3.960 0.000 0.000 0.287 152 G C -0.274 174.706 174.900 0.134 0.000 1.055 152 G CA 0.397 45.499 45.100 0.004 0.000 0.922 152 G HN 1.464 nan 8.290 nan 0.000 0.503 153 F N -1.261 118.762 119.950 0.122 0.000 2.520 153 F HA 0.847 5.374 4.527 0.000 0.000 0.322 153 F C -0.640 175.430 175.800 0.450 0.000 1.103 153 F CA -2.879 55.228 58.000 0.179 0.000 0.926 153 F CB 1.496 40.538 39.000 0.069 0.000 1.154 153 F HN 0.181 nan 8.300 nan 0.000 0.453 154 Y N 4.894 125.462 120.300 0.445 0.000 2.482 154 Y HA 0.553 5.104 4.550 0.000 0.000 0.334 154 Y C -2.832 173.347 175.900 0.464 0.000 1.091 154 Y CA -2.221 56.134 58.100 0.425 0.000 1.027 154 Y CB 2.686 41.325 38.460 0.299 0.000 1.306 154 Y HN 0.528 nan 8.280 nan 0.000 0.446 155 P HA 0.062 nan 4.420 nan 0.000 0.293 155 P C -0.657 176.465 177.300 -0.296 0.000 1.298 155 P CA 0.057 62.681 63.100 -0.793 0.000 0.757 155 P CB 0.744 31.827 31.700 -1.028 0.000 1.262 156 D N -2.212 117.771 120.400 -0.696 0.000 3.008 156 D HA -0.003 4.637 4.640 0.000 0.000 0.242 156 D C -0.341 175.958 176.300 -0.003 0.000 1.222 156 D CA -0.007 53.755 54.000 -0.396 0.000 0.883 156 D CB -1.809 38.368 40.800 -1.039 0.000 1.110 156 D HN 0.412 nan 8.370 nan 0.000 0.455 157 H N -0.103 119.036 119.070 0.114 0.000 2.702 157 H HA 0.420 4.976 4.556 0.000 0.000 0.252 157 H C -0.091 175.176 175.328 -0.101 0.000 1.493 157 H CA -1.064 54.947 56.048 -0.061 0.000 1.273 157 H CB 0.537 30.184 29.762 -0.192 0.000 1.537 157 H HN 0.141 nan 8.280 nan 0.000 0.547 158 V N -0.199 119.751 119.914 0.060 0.000 3.078 158 V HA 0.517 4.637 4.120 0.000 0.000 0.311 158 V C -0.463 175.637 176.094 0.009 0.000 1.138 158 V CA -1.119 61.161 62.300 -0.033 0.000 1.007 158 V CB 2.868 34.534 31.823 -0.262 0.000 1.045 158 V HN 0.548 nan 8.190 nan 0.000 0.432 159 E N 2.593 122.793 120.200 0.000 0.000 2.325 159 E HA 0.443 4.793 4.350 0.000 0.000 0.248 159 E C -1.201 175.405 176.600 0.011 0.000 0.912 159 E CA -0.432 56.004 56.400 0.060 0.000 0.782 159 E CB 2.431 32.221 29.700 0.150 0.000 1.264 159 E HN 0.761 nan 8.360 nan 0.000 0.417 160 L N 2.996 124.216 121.223 -0.005 0.000 2.331 160 L HA 0.371 4.711 4.340 0.000 0.000 0.278 160 L C -0.565 176.299 176.870 -0.010 0.000 1.106 160 L CA 0.092 54.901 54.840 -0.053 0.000 0.824 160 L CB 0.588 42.604 42.059 -0.072 0.000 1.142 160 L HN 0.511 nan 8.230 nan 0.000 0.443 161 S N 2.357 118.036 115.700 -0.035 0.000 2.572 161 S HA 0.439 4.909 4.470 0.000 0.000 0.274 161 S C -1.407 173.188 174.600 -0.009 0.000 1.150 161 S CA -0.887 57.325 58.200 0.020 0.000 0.944 161 S CB 0.595 63.889 63.200 0.158 0.000 1.071 161 S HN 0.557 nan 8.310 nan 0.000 0.479 162 W N 1.621 122.870 121.300 -0.085 0.000 2.316 162 W HA 0.644 5.304 4.660 0.000 0.000 0.321 162 W C -0.907 175.487 176.519 -0.208 0.000 1.203 162 W CA 0.108 57.434 57.345 -0.030 0.000 1.214 162 W CB 0.912 30.341 29.460 -0.052 0.000 1.169 162 W HN 0.691 nan 8.180 nan 0.000 0.561 163 W N 3.126 124.568 121.300 0.236 0.000 2.647 163 W HA 0.541 5.201 4.660 0.000 0.000 0.328 163 W C -1.365 175.260 176.519 0.176 0.000 1.018 163 W CA -0.887 56.543 57.345 0.141 0.000 1.245 163 W CB 1.164 30.661 29.460 0.063 0.000 1.356 163 W HN -0.182 nan 8.180 nan 0.000 0.443 164 V N 4.977 125.066 119.914 0.292 0.000 2.350 164 V HA 0.257 4.377 4.120 0.000 0.000 0.285 164 V C -0.083 176.108 176.094 0.161 0.000 1.014 164 V CA -1.044 61.375 62.300 0.198 0.000 0.831 164 V CB 1.158 33.091 31.823 0.184 0.000 1.000 164 V HN 0.691 nan 8.190 nan 0.000 0.433 165 N N 4.250 123.025 118.700 0.125 0.000 2.758 165 N HA -0.197 4.543 4.740 0.000 0.000 0.248 165 N C 1.161 176.744 175.510 0.121 0.000 1.076 165 N CA 1.546 54.649 53.050 0.088 0.000 0.696 165 N CB -1.228 37.306 38.487 0.079 0.000 0.979 165 N HN 1.469 nan 8.380 nan 0.000 0.550 166 G N -1.961 106.944 108.800 0.174 0.000 2.205 166 G HA2 -0.349 3.611 3.960 0.000 0.000 0.261 166 G HA3 -0.349 3.611 3.960 0.000 0.000 0.261 166 G C -0.000 175.135 174.900 0.392 0.000 0.980 166 G CA 0.830 46.055 45.100 0.208 0.000 0.632 166 G HN 0.364 nan 8.290 nan 0.000 0.533 167 K N 0.996 121.593 120.400 0.329 0.000 2.206 167 K HA 0.412 4.733 4.320 0.000 0.000 0.264 167 K C -0.077 176.497 176.600 -0.044 0.000 0.967 167 K CA -0.639 55.772 56.287 0.205 0.000 0.844 167 K CB 1.693 34.251 32.500 0.095 0.000 1.099 167 K HN 0.462 nan 8.250 nan 0.000 0.441 168 E N 2.729 122.561 120.200 -0.614 0.000 2.257 168 E HA 0.122 4.472 4.350 0.000 0.000 0.278 168 E C -0.286 175.890 176.600 -0.707 0.000 1.049 168 E CA -0.538 55.075 56.400 -1.312 0.000 0.876 168 E CB 0.679 29.229 29.700 -1.916 0.000 1.035 168 E HN 0.313 nan 8.360 nan 0.000 0.419 169 V N 3.011 122.587 119.914 -0.562 0.000 2.617 169 V HA 0.310 4.430 4.120 0.000 0.000 0.298 169 V C 0.313 176.105 176.094 -0.504 0.000 1.048 169 V CA -0.304 61.782 62.300 -0.357 0.000 0.964 169 V CB 1.556 33.280 31.823 -0.165 0.000 1.004 169 V HN 0.815 nan 8.190 nan 0.000 0.466 170 H N 1.367 120.377 119.070 -0.101 0.000 3.241 170 H HA 0.294 4.850 4.556 0.000 0.000 0.260 170 H C 0.779 176.069 175.328 -0.064 0.000 1.084 170 H CA 0.460 56.465 56.048 -0.070 0.000 1.203 170 H CB 1.245 30.968 29.762 -0.065 0.000 1.524 170 H HN 0.682 nan 8.280 nan 0.000 0.521 171 S N -0.115 115.593 115.700 0.013 0.000 2.457 171 S HA 0.434 4.904 4.470 0.000 0.000 0.289 171 S C 1.179 175.726 174.600 -0.089 0.000 1.163 171 S CA 0.472 58.654 58.200 -0.030 0.000 1.078 171 S CB 0.631 63.810 63.200 -0.036 0.000 0.987 171 S HN 0.696 nan 8.310 nan 0.000 0.482 172 G N 2.932 111.678 108.800 -0.090 0.000 2.175 172 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 172 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 172 G C -0.029 174.769 174.900 -0.170 0.000 0.982 172 G CA 0.033 45.052 45.100 -0.135 0.000 0.641 172 G HN 0.961 nan 8.290 nan 0.000 0.527 173 V N 1.432 121.271 119.914 -0.125 0.000 2.498 173 V HA 0.611 4.731 4.120 0.000 0.000 0.279 173 V C 0.453 176.533 176.094 -0.023 0.000 1.048 173 V CA 0.366 62.604 62.300 -0.103 0.000 0.967 173 V CB 1.696 33.523 31.823 0.007 0.000 0.988 173 V HN 0.332 nan 8.190 nan 0.000 0.473 174 S N 3.009 118.706 115.700 -0.005 0.000 2.259 174 S HA 0.323 4.793 4.470 0.000 0.000 0.181 174 S C 0.079 174.727 174.600 0.080 0.000 1.589 174 S CA -0.533 57.682 58.200 0.025 0.000 1.234 174 S CB 0.840 64.034 63.200 -0.010 0.000 1.119 174 S HN 0.824 nan 8.310 nan 0.000 0.458 175 T N 2.221 116.840 114.554 0.109 0.000 2.922 175 T HA 0.305 4.655 4.350 0.000 0.000 0.285 175 T C -0.079 174.675 174.700 0.090 0.000 1.005 175 T CA -0.708 61.469 62.100 0.127 0.000 1.061 175 T CB 0.562 69.514 68.868 0.140 0.000 1.007 175 T HN 0.278 nan 8.240 nan 0.000 0.502 176 D N 2.711 123.166 120.400 0.092 0.000 2.414 176 D HA 0.190 4.830 4.640 0.000 0.000 0.242 176 D C -1.210 175.136 176.300 0.076 0.000 1.129 176 D CA -1.590 52.457 54.000 0.078 0.000 0.885 176 D CB 0.574 41.428 40.800 0.089 0.000 1.198 176 D HN 0.217 nan 8.370 nan 0.000 0.437 177 P HA -0.099 nan 4.420 nan 0.000 0.210 177 P C -0.039 177.300 177.300 0.064 0.000 1.189 177 P CA 1.163 64.294 63.100 0.053 0.000 0.920 177 P CB 0.348 32.071 31.700 0.038 0.000 0.782 178 Q N -1.205 118.636 119.800 0.069 0.000 2.375 178 Q HA 0.402 4.742 4.340 0.000 0.000 0.271 178 Q C -2.515 173.550 176.000 0.108 0.000 1.074 178 Q CA -2.298 53.549 55.803 0.075 0.000 0.808 178 Q CB 1.177 29.946 28.738 0.052 0.000 1.327 178 Q HN 0.007 nan 8.270 nan 0.000 0.441 179 P HA 0.116 nan 4.420 nan 0.000 0.268 179 P C -0.664 176.769 177.300 0.222 0.000 1.208 179 P CA 0.128 63.363 63.100 0.224 0.000 0.777 179 P CB 0.500 32.368 31.700 0.281 0.000 0.875 180 L N 1.730 123.099 121.223 0.244 0.000 2.346 180 L HA 0.409 4.749 4.340 0.000 0.000 0.276 180 L C 0.606 177.574 176.870 0.163 0.000 1.006 180 L CA -1.061 53.899 54.840 0.201 0.000 0.817 180 L CB 1.417 43.545 42.059 0.114 0.000 1.272 180 L HN 0.227 nan 8.230 nan 0.000 0.421 181 K N 1.923 122.366 120.400 0.072 0.000 2.451 181 K HA 0.002 4.322 4.320 0.000 0.000 0.280 181 K C 0.625 177.150 176.600 -0.124 0.000 1.020 181 K CA 0.063 56.236 56.287 -0.189 0.000 1.008 181 K CB 0.888 33.267 32.500 -0.201 0.000 0.917 181 K HN 0.582 nan 8.250 nan 0.000 0.478 182 E N 1.992 122.089 120.200 -0.172 0.000 2.338 182 E HA -0.172 4.178 4.350 0.000 0.000 0.197 182 E C -0.162 176.378 176.600 -0.100 0.000 1.007 182 E CA 0.961 57.295 56.400 -0.111 0.000 0.849 182 E CB 0.198 29.824 29.700 -0.123 0.000 0.774 182 E HN 0.440 nan 8.360 nan 0.000 0.506 183 Q N -0.616 119.109 119.800 -0.125 0.000 3.255 183 Q HA 0.131 4.471 4.340 0.000 0.000 0.231 183 Q C -2.275 173.673 176.000 -0.088 0.000 0.935 183 Q CA -1.428 54.318 55.803 -0.096 0.000 0.714 183 Q CB 1.643 30.319 28.738 -0.103 0.000 1.345 183 Q HN -0.032 nan 8.270 nan 0.000 0.463 184 P HA -0.261 nan 4.420 nan 0.000 0.216 184 P C 1.102 178.385 177.300 -0.028 0.000 1.153 184 P CA 1.653 64.732 63.100 -0.035 0.000 0.858 184 P CB 0.343 32.034 31.700 -0.015 0.000 0.789 185 A N -0.683 122.119 122.820 -0.029 0.000 1.930 185 A HA -0.083 4.237 4.320 0.000 0.000 0.217 185 A C 1.124 178.692 177.584 -0.027 0.000 1.175 185 A CA 0.869 52.893 52.037 -0.022 0.000 0.627 185 A CB -1.262 17.726 19.000 -0.021 0.000 0.815 185 A HN 0.058 nan 8.150 nan 0.000 0.443 186 L N 1.237 122.434 121.223 -0.044 0.000 2.485 186 L HA 0.024 4.364 4.340 0.000 0.000 0.275 186 L C 0.901 177.743 176.870 -0.046 0.000 1.207 186 L CA 0.303 55.111 54.840 -0.052 0.000 0.855 186 L CB -0.281 41.732 42.059 -0.078 0.000 1.114 186 L HN 0.384 nan 8.230 nan 0.000 0.485 187 N N 1.300 119.980 118.700 -0.033 0.000 2.270 187 N HA -0.082 4.658 4.740 0.000 0.000 0.181 187 N C -0.185 175.310 175.510 -0.024 0.000 1.016 187 N CA 1.001 54.044 53.050 -0.012 0.000 0.870 187 N CB 0.292 38.780 38.487 0.001 0.000 0.979 187 N HN 0.526 nan 8.380 nan 0.000 0.431 188 D N 0.079 120.433 120.400 -0.075 0.000 2.432 188 D HA 0.207 4.847 4.640 0.000 0.000 0.265 188 D C -0.916 175.241 176.300 -0.239 0.000 1.160 188 D CA 0.016 53.921 54.000 -0.158 0.000 0.911 188 D CB 1.036 41.742 40.800 -0.156 0.000 1.052 188 D HN -0.132 nan 8.370 nan 0.000 0.508 189 S N 1.421 116.961 115.700 -0.266 0.000 2.566 189 S HA 0.589 5.059 4.470 0.000 0.000 0.298 189 S C 0.282 174.631 174.600 -0.418 0.000 1.083 189 S CA -0.762 57.254 58.200 -0.307 0.000 0.978 189 S CB 1.558 64.605 63.200 -0.256 0.000 1.073 189 S HN 0.197 nan 8.310 nan 0.000 0.491 190 R N 0.875 121.162 120.500 -0.355 0.000 2.668 190 R HA 0.393 4.733 4.340 0.000 0.000 0.268 190 R C -0.923 175.027 176.300 -0.584 0.000 1.232 190 R CA -0.156 55.760 56.100 -0.307 0.000 1.166 190 R CB 0.250 30.423 30.300 -0.212 0.000 1.179 190 R HN 0.616 nan 8.270 nan 0.000 0.606 191 Y N -1.843 118.183 120.300 -0.455 0.000 2.598 191 Y HA 0.622 5.173 4.550 0.000 0.000 0.340 191 Y C 0.434 175.941 175.900 -0.655 0.000 1.038 191 Y CA -0.569 57.130 58.100 -0.667 0.000 1.100 191 Y CB 1.556 39.417 38.460 -0.998 0.000 1.281 191 Y HN 0.696 nan 8.280 nan 0.000 0.488 192 C N 1.732 121.033 119.300 0.001 0.000 2.994 192 C HA 0.913 5.373 4.460 0.000 0.000 0.304 192 C C -1.464 173.783 174.990 0.427 0.000 1.273 192 C CA -0.790 58.406 59.018 0.296 0.000 1.537 192 C CB 1.477 29.306 27.740 0.148 0.000 2.001 192 C HN 0.723 nan 8.230 nan 0.000 0.471 193 L N 2.045 123.508 121.223 0.400 0.000 2.540 193 L HA 0.921 5.261 4.340 0.000 0.000 0.256 193 L C -0.015 176.953 176.870 0.163 0.000 1.001 193 L CA 0.107 55.105 54.840 0.263 0.000 0.843 193 L CB 2.389 44.589 42.059 0.236 0.000 1.436 193 L HN 1.466 nan 8.230 nan 0.000 0.410 194 S N 1.110 116.888 115.700 0.131 0.000 2.579 194 S HA 0.936 5.406 4.470 0.000 0.000 0.272 194 S C -1.080 173.602 174.600 0.137 0.000 1.141 194 S CA -0.468 57.806 58.200 0.122 0.000 0.843 194 S CB 1.709 64.971 63.200 0.104 0.000 1.122 194 S HN 0.927 nan 8.310 nan 0.000 0.468 195 S N 0.092 115.908 115.700 0.193 0.000 2.556 195 S HA 0.757 5.227 4.470 0.000 0.000 0.271 195 S C -1.674 173.117 174.600 0.319 0.000 1.135 195 S CA -0.823 57.546 58.200 0.281 0.000 0.858 195 S CB 1.432 64.881 63.200 0.415 0.000 1.114 195 S HN 0.836 nan 8.310 nan 0.000 0.468 196 R N 1.209 121.820 120.500 0.184 0.000 2.628 196 R HA 0.682 5.022 4.340 0.000 0.000 0.288 196 R C -1.796 174.356 176.300 -0.245 0.000 0.980 196 R CA -0.770 55.325 56.100 -0.008 0.000 0.891 196 R CB 1.918 32.197 30.300 -0.035 0.000 1.188 196 R HN 0.434 nan 8.270 nan 0.000 0.450 197 L N 2.290 123.212 121.223 -0.501 0.000 2.404 197 L HA 0.470 4.810 4.340 0.000 0.000 0.272 197 L C -0.874 175.726 176.870 -0.450 0.000 0.980 197 L CA -0.305 54.139 54.840 -0.660 0.000 0.836 197 L CB 1.457 42.736 42.059 -1.300 0.000 1.238 197 L HN 0.496 nan 8.230 nan 0.000 0.408 198 R N 3.833 124.148 120.500 -0.308 0.000 2.297 198 R HA 0.786 5.126 4.340 0.000 0.000 0.308 198 R C -0.892 175.285 176.300 -0.205 0.000 1.029 198 R CA -0.455 55.508 56.100 -0.229 0.000 0.929 198 R CB 1.659 31.865 30.300 -0.157 0.000 1.046 198 R HN 0.599 nan 8.270 nan 0.000 0.461 199 V N -0.847 118.969 119.914 -0.164 0.000 3.160 199 V HA 0.526 4.646 4.120 0.000 0.000 0.310 199 V C 0.015 176.104 176.094 -0.007 0.000 1.181 199 V CA -1.184 61.050 62.300 -0.110 0.000 1.047 199 V CB 1.856 33.641 31.823 -0.064 0.000 1.068 199 V HN 0.847 nan 8.190 nan 0.000 0.441 200 S N 1.371 117.097 115.700 0.043 0.000 2.560 200 S HA 0.477 4.947 4.470 0.000 0.000 0.284 200 S C 1.403 176.123 174.600 0.201 0.000 1.327 200 S CA 0.142 58.407 58.200 0.108 0.000 1.055 200 S CB 1.054 64.327 63.200 0.123 0.000 0.868 200 S HN 2.046 nan 8.310 nan 0.000 0.506 201 A N 3.126 126.039 122.820 0.155 0.000 1.917 201 A HA -0.131 4.189 4.320 0.000 0.000 0.219 201 A C 2.511 180.240 177.584 0.241 0.000 1.182 201 A CA 2.345 54.499 52.037 0.194 0.000 0.633 201 A CB -2.103 16.977 19.000 0.132 0.000 0.819 201 A HN 1.246 nan 8.150 nan 0.000 0.448 202 T N -3.307 111.364 114.554 0.196 0.000 2.759 202 T HA -0.196 4.154 4.350 0.000 0.000 0.269 202 T C 1.720 176.549 174.700 0.215 0.000 1.042 202 T CA 1.542 63.744 62.100 0.169 0.000 1.140 202 T CB -0.574 68.375 68.868 0.136 0.000 0.864 202 T HN 0.347 nan 8.240 nan 0.000 0.455 203 F N 0.839 120.885 119.950 0.161 0.000 2.075 203 F HA 0.026 4.553 4.527 0.000 0.000 0.297 203 F C 2.407 178.402 175.800 0.325 0.000 1.113 203 F CA 1.449 59.577 58.000 0.214 0.000 1.218 203 F CB -0.399 38.734 39.000 0.222 0.000 0.984 203 F HN 0.289 nan 8.300 nan 0.000 0.472 204 W N 1.532 123.040 121.300 0.345 0.000 2.392 204 W HA -0.184 4.476 4.660 0.000 0.000 0.279 204 W C 0.996 177.599 176.519 0.140 0.000 1.225 204 W CA 1.195 58.665 57.345 0.209 0.000 1.233 204 W CB -0.403 29.072 29.460 0.024 0.000 1.122 204 W HN 0.186 nan 8.180 nan 0.000 0.561 205 Q N 0.815 120.619 119.800 0.007 0.000 2.291 205 Q HA -0.059 4.281 4.340 0.000 0.000 0.211 205 Q C -0.302 175.613 176.000 -0.140 0.000 0.925 205 Q CA 0.093 55.823 55.803 -0.122 0.000 0.949 205 Q CB -0.432 28.317 28.738 0.018 0.000 1.015 205 Q HN -0.008 nan 8.270 nan 0.000 0.477 206 N N 0.355 118.950 118.700 -0.174 0.000 2.518 206 N HA 0.187 4.927 4.740 0.000 0.000 0.254 206 N C -2.324 173.097 175.510 -0.149 0.000 0.979 206 N CA -2.379 50.570 53.050 -0.168 0.000 0.930 206 N CB 1.509 39.856 38.487 -0.233 0.000 1.152 206 N HN -0.201 nan 8.380 nan 0.000 0.505 207 P HA -0.071 nan 4.420 nan 0.000 0.221 207 P C 1.018 178.312 177.300 -0.010 0.000 1.145 207 P CA 0.869 63.915 63.100 -0.090 0.000 0.795 207 P CB 0.423 32.038 31.700 -0.142 0.000 0.775 208 R N -1.183 119.294 120.500 -0.038 0.000 2.148 208 R HA 0.053 4.393 4.340 0.000 0.000 0.223 208 R C 0.458 176.864 176.300 0.176 0.000 1.088 208 R CA 0.557 56.671 56.100 0.024 0.000 0.985 208 R CB -1.385 28.891 30.300 -0.039 0.000 0.880 208 R HN 0.295 nan 8.270 nan 0.000 0.451 209 N N 2.040 120.726 118.700 -0.023 0.000 2.475 209 N HA -0.062 4.678 4.740 0.000 0.000 0.267 209 N C -0.342 174.968 175.510 -0.334 0.000 1.169 209 N CA 0.450 53.330 53.050 -0.282 0.000 0.947 209 N CB 0.420 38.511 38.487 -0.660 0.000 1.061 209 N HN 0.159 nan 8.380 nan 0.000 0.466 210 H N 3.107 121.804 119.070 -0.621 0.000 2.511 210 H HA 0.304 4.861 4.556 0.000 0.000 0.328 210 H C -1.106 173.796 175.328 -0.709 0.000 1.044 210 H CA -0.503 55.019 56.048 -0.876 0.000 1.212 210 H CB 0.361 29.537 29.762 -0.977 0.000 1.428 210 H HN 0.310 nan 8.280 nan 0.000 0.483 211 F N 4.611 124.288 119.950 -0.455 0.000 2.426 211 F HA 0.439 4.966 4.527 0.000 0.000 0.348 211 F C 0.490 176.185 175.800 -0.174 0.000 1.124 211 F CA -0.782 57.185 58.000 -0.054 0.000 1.008 211 F CB 1.368 40.488 39.000 0.200 0.000 1.139 211 F HN 0.328 nan 8.300 nan 0.000 0.452 212 R N 2.498 123.131 120.500 0.221 0.000 2.575 212 R HA 0.621 4.961 4.340 0.000 0.000 0.293 212 R C -1.734 174.600 176.300 0.057 0.000 0.983 212 R CA -0.547 55.615 56.100 0.104 0.000 0.887 212 R CB 1.697 32.080 30.300 0.138 0.000 1.184 212 R HN 0.886 nan 8.270 nan 0.000 0.445 213 c N 4.504 122.948 118.600 -0.261 0.000 2.265 213 c HA 0.381 4.951 4.570 0.000 0.000 0.332 213 c C -0.114 173.770 174.090 -0.343 0.000 1.248 213 c CA -0.222 55.698 56.329 -0.682 0.000 1.727 213 c CB 0.713 42.596 42.510 -1.045 0.000 2.348 213 c HN 0.879 nan 8.230 nan 0.000 0.519 214 Q N 3.931 123.599 119.800 -0.221 0.000 2.266 214 Q HA 0.725 5.065 4.340 0.000 0.000 0.261 214 Q C -1.510 174.407 176.000 -0.138 0.000 0.985 214 Q CA -0.489 55.242 55.803 -0.119 0.000 0.873 214 Q CB 1.770 30.506 28.738 -0.002 0.000 1.306 214 Q HN 0.682 nan 8.270 nan 0.000 0.447 215 V N 3.748 123.579 119.914 -0.139 0.000 2.462 215 V HA 0.125 4.245 4.120 0.000 0.000 0.288 215 V C -0.906 175.110 176.094 -0.131 0.000 1.020 215 V CA -0.755 61.459 62.300 -0.143 0.000 0.857 215 V CB 1.543 33.250 31.823 -0.193 0.000 1.013 215 V HN 0.760 nan 8.190 nan 0.000 0.431 216 Q N 4.428 124.154 119.800 -0.124 0.000 2.344 216 Q HA 0.352 4.692 4.340 0.000 0.000 0.253 216 Q C -1.101 174.709 176.000 -0.317 0.000 1.050 216 Q CA 0.144 55.811 55.803 -0.227 0.000 0.912 216 Q CB 0.602 29.213 28.738 -0.211 0.000 1.258 216 Q HN 0.572 nan 8.270 nan 0.000 0.443 217 F N 4.538 124.221 119.950 -0.446 0.000 2.399 217 F HA 0.461 4.988 4.527 0.000 0.000 0.334 217 F C -1.394 174.100 175.800 -0.510 0.000 1.097 217 F CA -0.779 57.003 58.000 -0.363 0.000 1.076 217 F CB 0.790 39.667 39.000 -0.206 0.000 1.162 217 F HN 0.515 nan 8.300 nan 0.000 0.495 218 Y N 5.129 124.740 120.300 -1.149 0.000 2.464 218 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 218 Y C 0.596 175.869 175.900 -1.044 0.000 0.969 218 Y CA -0.441 57.145 58.100 -0.858 0.000 1.270 218 Y CB 1.142 39.219 38.460 -0.637 0.000 1.103 218 Y HN 0.768 nan 8.280 nan 0.000 0.491 219 G N 2.222 110.638 108.800 -0.639 0.000 3.227 219 G HA2 0.503 4.463 3.960 0.000 0.000 0.171 219 G HA3 0.503 4.463 3.960 0.000 0.000 0.171 219 G C -0.466 174.411 174.900 -0.039 0.000 1.463 219 G CA -0.815 44.148 45.100 -0.228 0.000 1.016 219 G HN 0.382 nan 8.290 nan 0.000 0.594 220 L N 1.066 122.284 121.223 -0.009 0.000 2.399 220 L HA 0.404 4.744 4.340 0.000 0.000 0.266 220 L C 0.920 177.791 176.870 0.001 0.000 1.114 220 L CA -0.651 54.193 54.840 0.006 0.000 0.804 220 L CB 1.638 43.690 42.059 -0.011 0.000 1.146 220 L HN 0.582 nan 8.230 nan 0.000 0.451 221 S N -0.628 115.088 115.700 0.027 0.000 2.669 221 S HA 0.122 4.592 4.470 0.000 0.000 0.270 221 S C 0.797 175.414 174.600 0.028 0.000 1.225 221 S CA -0.508 57.708 58.200 0.026 0.000 0.991 221 S CB 1.186 64.408 63.200 0.036 0.000 0.987 221 S HN 0.786 nan 8.310 nan 0.000 0.552 222 E N 0.783 120.998 120.200 0.025 0.000 2.268 222 E HA -0.223 4.127 4.350 0.000 0.000 0.195 222 E C 1.198 177.825 176.600 0.046 0.000 0.995 222 E CA 1.267 57.685 56.400 0.030 0.000 0.836 222 E CB -0.682 29.031 29.700 0.022 0.000 0.763 222 E HN 0.763 nan 8.360 nan 0.000 0.491 223 N N 0.875 119.602 118.700 0.044 0.000 2.459 223 N HA -0.060 4.681 4.740 0.000 0.000 0.181 223 N C -0.385 175.164 175.510 0.064 0.000 1.046 223 N CA 0.286 53.365 53.050 0.048 0.000 0.904 223 N CB 0.078 38.588 38.487 0.039 0.000 0.964 223 N HN 0.149 nan 8.380 nan 0.000 0.444 224 D N 1.997 122.445 120.400 0.079 0.000 2.359 224 D HA 0.010 4.650 4.640 0.000 0.000 0.250 224 D C -0.087 176.307 176.300 0.157 0.000 1.264 224 D CA 0.241 54.309 54.000 0.114 0.000 0.911 224 D CB 0.239 41.114 40.800 0.125 0.000 1.056 224 D HN 0.196 nan 8.370 nan 0.000 0.499 225 E N 2.419 122.700 120.200 0.136 0.000 2.465 225 E HA -0.022 4.328 4.350 0.000 0.000 0.260 225 E C -0.825 175.914 176.600 0.232 0.000 0.980 225 E CA -0.142 56.344 56.400 0.144 0.000 0.927 225 E CB 0.723 30.470 29.700 0.079 0.000 0.934 225 E HN 0.458 nan 8.360 nan 0.000 0.459 226 W N 5.232 126.538 121.300 0.011 0.000 2.683 226 W HA 0.253 4.914 4.660 0.000 0.000 0.329 226 W C -1.307 175.214 176.519 0.004 0.000 1.037 226 W CA -0.664 56.685 57.345 0.006 0.000 1.232 226 W CB 1.788 31.251 29.460 0.005 0.000 1.390 226 W HN 0.605 nan 8.180 nan 0.000 0.465 227 T N 2.487 116.747 114.554 -0.489 0.000 3.317 227 T HA 0.368 4.718 4.350 0.000 0.000 0.361 227 T C -0.635 173.784 174.700 -0.468 0.000 1.499 227 T CA -0.469 61.435 62.100 -0.326 0.000 1.529 227 T CB 1.047 69.801 68.868 -0.190 0.000 0.997 227 T HN 0.360 nan 8.240 nan 0.000 0.624 228 Q N 0.665 120.212 119.800 -0.423 0.000 2.423 228 Q HA 0.443 4.783 4.340 0.000 0.000 0.278 228 Q C 0.914 176.922 176.000 0.013 0.000 1.097 228 Q CA -0.079 55.582 55.803 -0.237 0.000 0.809 228 Q CB 1.844 30.421 28.738 -0.267 0.000 1.391 228 Q HN 0.636 nan 8.270 nan 0.000 0.428 229 D N 1.367 121.778 120.400 0.018 0.000 2.178 229 D HA -0.138 4.502 4.640 0.000 0.000 0.201 229 D C 0.977 177.336 176.300 0.097 0.000 0.980 229 D CA 1.718 55.748 54.000 0.050 0.000 0.842 229 D CB 0.035 40.855 40.800 0.033 0.000 0.948 229 D HN 0.472 nan 8.370 nan 0.000 0.472 230 R N -0.842 119.744 120.500 0.143 0.000 2.517 230 R HA 0.667 5.007 4.340 0.000 0.000 0.250 230 R C 0.962 177.386 176.300 0.207 0.000 1.213 230 R CA 0.070 56.268 56.100 0.163 0.000 1.146 230 R CB 0.708 31.116 30.300 0.180 0.000 1.279 230 R HN 0.198 nan 8.270 nan 0.000 0.597 231 A N 0.461 123.363 122.820 0.136 0.000 2.275 231 A HA 0.118 4.438 4.320 0.000 0.000 0.276 231 A C -0.332 177.250 177.584 -0.004 0.000 1.232 231 A CA -0.031 52.047 52.037 0.069 0.000 0.814 231 A CB 0.007 19.011 19.000 0.007 0.000 1.145 231 A HN 0.699 nan 8.150 nan 0.000 0.508 232 K N 0.717 120.990 120.400 -0.211 0.000 2.507 232 K HA 0.346 4.666 4.320 0.000 0.000 0.253 232 K C -2.687 173.609 176.600 -0.506 0.000 0.969 232 K CA -1.951 53.946 56.287 -0.650 0.000 0.908 232 K CB 1.257 33.450 32.500 -0.512 0.000 1.127 232 K HN 0.393 nan 8.250 nan 0.000 0.437 233 P HA -0.033 nan 4.420 nan 0.000 0.262 233 P C -0.018 177.209 177.300 -0.122 0.000 1.455 233 P CA -0.133 62.792 63.100 -0.292 0.000 1.217 233 P CB -0.056 31.445 31.700 -0.331 0.000 1.625 234 V N 0.544 120.426 119.914 -0.053 0.000 3.096 234 V HA 0.465 4.585 4.120 0.000 0.000 0.319 234 V C 0.519 176.663 176.094 0.083 0.000 1.082 234 V CA -0.733 61.558 62.300 -0.015 0.000 1.022 234 V CB 0.667 32.455 31.823 -0.059 0.000 1.103 234 V HN 0.185 nan 8.190 nan 0.000 0.455 235 T N 4.294 118.833 114.554 -0.025 0.000 2.761 235 T HA 0.234 4.584 4.350 0.000 0.000 0.262 235 T C 0.143 174.786 174.700 -0.096 0.000 0.968 235 T CA 0.474 62.497 62.100 -0.129 0.000 1.235 235 T CB -0.989 67.801 68.868 -0.130 0.000 0.925 235 T HN 0.953 nan 8.240 nan 0.000 0.545 236 Q N 3.115 122.908 119.800 -0.011 0.000 3.146 236 Q HA 0.740 5.080 4.340 0.000 0.000 0.318 236 Q C -1.170 174.783 176.000 -0.080 0.000 0.992 236 Q CA -1.184 54.596 55.803 -0.038 0.000 0.809 236 Q CB 1.606 30.346 28.738 0.003 0.000 1.490 236 Q HN 0.444 nan 8.270 nan 0.000 0.493 237 I N 1.350 121.867 120.570 -0.089 0.000 2.512 237 I HA 0.367 4.537 4.170 0.000 0.000 0.287 237 I C -1.208 174.844 176.117 -0.109 0.000 1.069 237 I CA -1.078 60.154 61.300 -0.114 0.000 1.056 237 I CB 2.361 40.278 38.000 -0.139 0.000 1.229 237 I HN 0.363 nan 8.210 nan 0.000 0.429 238 V N 4.937 124.780 119.914 -0.117 0.000 2.398 238 V HA 0.566 4.687 4.120 0.000 0.000 0.286 238 V C -0.015 176.000 176.094 -0.132 0.000 1.026 238 V CA -0.255 61.972 62.300 -0.120 0.000 0.868 238 V CB 1.628 33.373 31.823 -0.130 0.000 0.982 238 V HN 0.782 nan 8.190 nan 0.000 0.443 239 S N 2.411 118.038 115.700 -0.121 0.000 2.595 239 S HA 0.925 5.395 4.470 0.000 0.000 0.281 239 S C -0.519 174.015 174.600 -0.110 0.000 1.117 239 S CA -0.549 57.572 58.200 -0.131 0.000 0.873 239 S CB 2.111 65.233 63.200 -0.130 0.000 1.108 239 S HN 1.130 nan 8.310 nan 0.000 0.477 240 A N 2.001 124.748 122.820 -0.121 0.000 2.402 240 A HA 0.676 4.996 4.320 0.000 0.000 0.291 240 A C -0.605 176.929 177.584 -0.084 0.000 1.051 240 A CA -0.800 51.179 52.037 -0.097 0.000 0.716 240 A CB 0.830 19.762 19.000 -0.113 0.000 1.223 240 A HN 0.813 nan 8.150 nan 0.000 0.425 241 E N 1.578 121.739 120.200 -0.064 0.000 2.232 241 E HA 0.852 5.202 4.350 0.000 0.000 0.264 241 E C -0.395 176.121 176.600 -0.140 0.000 0.973 241 E CA -0.893 55.425 56.400 -0.137 0.000 0.849 241 E CB 2.098 31.745 29.700 -0.088 0.000 1.198 241 E HN 1.180 nan 8.360 nan 0.000 0.407 242 A N 1.625 124.293 122.820 -0.253 0.000 2.540 242 A HA 0.421 4.741 4.320 0.000 0.000 0.297 242 A C -2.005 175.566 177.584 -0.021 0.000 1.056 242 A CA -0.912 51.111 52.037 -0.023 0.000 0.700 242 A CB 0.509 19.617 19.000 0.181 0.000 1.280 242 A HN 0.653 nan 8.150 nan 0.000 0.398 243 W N 1.139 122.537 121.300 0.163 0.000 2.359 243 W HA 0.531 5.191 4.660 0.000 0.000 0.344 243 W C 1.030 177.535 176.519 -0.023 0.000 1.170 243 W CA 0.338 57.752 57.345 0.114 0.000 1.296 243 W CB 1.284 30.765 29.460 0.036 0.000 1.197 243 W HN 1.007 nan 8.180 nan 0.000 0.618 244 G N 2.496 111.381 108.800 0.140 0.000 2.406 244 G HA2 0.270 4.230 3.960 0.000 0.000 0.251 244 G HA3 0.270 4.230 3.960 0.000 0.000 0.251 244 G C 0.056 174.536 174.900 -0.700 0.000 1.271 244 G CA -0.718 43.958 45.100 -0.707 0.000 0.859 244 G HN 0.271 nan 8.290 nan 0.000 0.540 245 R N 0.407 120.233 120.500 -1.125 0.000 2.652 245 R HA 0.495 4.835 4.340 0.000 0.000 0.271 245 R C 0.541 176.643 176.300 -0.329 0.000 1.129 245 R CA -0.271 55.563 56.100 -0.443 0.000 1.200 245 R CB 0.889 31.108 30.300 -0.136 0.000 1.146 245 R HN 0.586 nan 8.270 nan 0.000 0.581 246 A N 1.120 123.853 122.820 -0.146 0.000 2.303 246 A HA 0.314 4.634 4.320 0.000 0.000 0.317 246 A C -0.319 177.243 177.584 -0.038 0.000 1.149 246 A CA -0.731 51.250 52.037 -0.093 0.000 0.822 246 A CB 0.442 19.404 19.000 -0.063 0.000 1.131 246 A HN 0.695 nan 8.150 nan 0.000 0.493 247 D N 0.000 120.388 120.400 -0.021 0.000 6.856 247 D HA 0.000 4.640 4.640 0.000 0.000 0.175 247 D CA 0.000 54.011 54.000 0.018 0.000 0.868 247 D CB 0.000 40.815 40.800 0.025 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683