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 2fs8_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.014 0.000 1.063 16 I CA 0.000 61.301 61.300 0.002 0.000 1.566 16 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 17 V N 4.743 124.663 119.914 0.009 0.000 2.472 17 V HA 0.909 5.029 4.120 -0.000 0.000 0.290 17 V C 0.907 177.002 176.094 0.001 0.000 1.037 17 V CA 0.541 62.847 62.300 0.010 0.000 0.908 17 V CB 0.967 32.794 31.823 0.006 0.000 0.985 17 V HN 1.176 nan 8.190 nan 0.000 0.454 18 G N 3.300 112.104 108.800 0.007 0.000 2.693 18 G HA2 0.369 4.328 3.960 -0.000 0.000 0.226 18 G HA3 0.369 4.328 3.960 -0.000 0.000 0.226 18 G C 0.467 175.376 174.900 0.015 0.000 1.354 18 G CA -0.365 44.737 45.100 0.004 0.000 0.873 18 G HN 2.464 nan 8.290 nan 0.000 0.562 19 G N -1.884 106.929 108.800 0.023 0.000 2.752 19 G HA2 0.299 4.258 3.960 -0.000 0.000 0.234 19 G HA3 0.299 4.258 3.960 -0.000 0.000 0.234 19 G C -0.248 174.694 174.900 0.072 0.000 1.367 19 G CA 1.407 46.545 45.100 0.063 0.000 0.879 19 G HN 1.726 nan 8.290 nan 0.000 0.563 20 Q N -1.136 118.723 119.800 0.098 0.000 2.687 20 Q HA 0.555 4.895 4.340 -0.000 0.000 0.305 20 Q C -0.232 175.801 176.000 0.055 0.000 1.006 20 Q CA -0.599 55.248 55.803 0.073 0.000 0.763 20 Q CB 1.597 30.385 28.738 0.082 0.000 1.506 20 Q HN 0.877 nan 8.270 nan 0.000 0.459 21 E N 0.442 120.660 120.200 0.030 0.000 2.376 21 E HA 0.368 4.718 4.350 -0.000 0.000 0.266 21 E C -1.102 175.500 176.600 0.003 0.000 1.009 21 E CA -0.206 56.194 56.400 -0.001 0.000 0.902 21 E CB 0.674 30.370 29.700 -0.008 0.000 0.972 21 E HN 0.551 nan 8.360 nan 0.000 0.439 22 A N 5.588 128.404 122.820 -0.007 0.000 2.354 22 A HA 0.380 4.700 4.320 -0.000 0.000 0.269 22 A C -2.287 175.245 177.584 -0.088 0.000 1.109 22 A CA -1.461 50.584 52.037 0.012 0.000 0.800 22 A CB 0.310 19.405 19.000 0.158 0.000 1.045 22 A HN 0.579 nan 8.150 nan 0.000 0.489 23 P HA 0.075 nan 4.420 nan 0.000 0.268 23 P C 0.479 177.664 177.300 -0.192 0.000 1.205 23 P CA -0.099 62.902 63.100 -0.166 0.000 0.771 23 P CB 0.492 32.062 31.700 -0.217 0.000 0.858 24 R N 0.811 121.244 120.500 -0.113 0.000 2.357 24 R HA -0.044 4.296 4.340 -0.000 0.000 0.202 24 R C 1.064 177.311 176.300 -0.088 0.000 1.047 24 R CA 1.348 57.417 56.100 -0.053 0.000 1.034 24 R CB -0.775 29.564 30.300 0.064 0.000 0.875 24 R HN 0.407 nan 8.270 nan 0.000 0.473 25 S N -0.855 114.726 115.700 -0.199 0.000 2.556 25 S HA 0.172 4.642 4.470 -0.000 0.000 0.216 25 S C 0.293 174.600 174.600 -0.489 0.000 0.970 25 S CA -0.503 57.550 58.200 -0.244 0.000 0.912 25 S CB 0.282 63.372 63.200 -0.185 0.000 0.790 25 S HN 0.203 nan 8.310 nan 0.000 0.504 26 K N 0.330 120.307 120.400 -0.706 0.000 2.156 26 K HA 0.450 4.770 4.320 -0.000 0.000 0.250 26 K C -1.044 174.803 176.600 -1.255 0.000 0.955 26 K CA -0.770 54.743 56.287 -1.290 0.000 0.855 26 K CB 0.695 32.120 32.500 -1.793 0.000 1.101 26 K HN 0.400 nan 8.250 nan 0.000 0.434 27 W N 0.644 121.310 121.300 -1.056 0.000 5.361 27 W HA -0.149 4.511 4.660 -0.000 0.000 0.385 27 W C -1.527 174.165 176.519 -1.378 0.000 1.458 27 W CA -0.599 55.882 57.345 -1.440 0.000 0.922 27 W CB -1.581 27.340 29.460 -0.898 0.000 2.606 27 W HN 0.555 nan 8.180 nan 0.000 1.450 28 P HA -0.200 nan 4.420 nan 0.000 0.226 28 P C 1.129 178.127 177.300 -0.503 0.000 1.146 28 P CA 2.342 64.981 63.100 -0.769 0.000 0.773 28 P CB -0.252 31.017 31.700 -0.720 0.000 0.772 29 W N -0.705 120.470 121.300 -0.207 0.000 3.114 29 W HA 0.398 5.058 4.660 -0.000 0.000 0.279 29 W C 0.672 177.172 176.519 -0.032 0.000 1.277 29 W CA -0.624 56.656 57.345 -0.108 0.000 1.630 29 W CB -1.488 27.920 29.460 -0.086 0.000 1.087 29 W HN -0.182 nan 8.180 nan 0.000 0.637 30 Q N 3.022 122.787 119.800 -0.059 0.000 2.315 30 Q HA 0.292 4.631 4.340 -0.000 0.000 0.289 30 Q C -0.112 175.981 176.000 0.155 0.000 1.044 30 Q CA 0.383 56.219 55.803 0.055 0.000 0.920 30 Q CB 0.953 29.593 28.738 -0.163 0.000 1.214 30 Q HN 0.307 nan 8.270 nan 0.000 0.392 31 V N 0.072 120.123 119.914 0.227 0.000 3.160 31 V HA 0.861 4.981 4.120 -0.000 0.000 0.310 31 V C -0.859 175.436 176.094 0.335 0.000 1.181 31 V CA -0.591 61.855 62.300 0.244 0.000 1.047 31 V CB 2.020 33.923 31.823 0.133 0.000 1.068 31 V HN 0.731 nan 8.190 nan 0.000 0.441 32 S N 1.602 117.399 115.700 0.161 0.000 2.502 32 S HA 0.732 5.202 4.470 -0.000 0.000 0.304 32 S C -0.797 173.711 174.600 -0.154 0.000 1.097 32 S CA -0.720 57.500 58.200 0.033 0.000 1.045 32 S CB 0.832 63.880 63.200 -0.255 0.000 1.019 32 S HN 0.808 nan 8.310 nan 0.000 0.481 33 L N 5.292 126.263 121.223 -0.421 0.000 2.276 33 L HA 0.615 4.955 4.340 -0.000 0.000 0.286 33 L C 0.253 176.862 176.870 -0.435 0.000 1.061 33 L CA -0.825 53.690 54.840 -0.542 0.000 0.807 33 L CB 0.766 42.207 42.059 -1.030 0.000 1.177 33 L HN 0.513 nan 8.230 nan 0.000 0.429 34 R N 2.730 123.319 120.500 0.149 0.000 2.562 34 R HA 0.580 4.920 4.340 -0.000 0.000 0.298 34 R C -0.895 175.861 176.300 0.759 0.000 0.961 34 R CA -0.748 55.639 56.100 0.479 0.000 0.881 34 R CB 2.528 33.094 30.300 0.444 0.000 1.159 34 R HN 0.382 nan 8.270 nan 0.000 0.450 35 V N 2.588 122.841 119.914 0.566 0.000 2.581 35 V HA 0.271 4.391 4.120 -0.000 0.000 0.303 35 V C -0.588 175.440 176.094 -0.109 0.000 1.041 35 V CA -0.828 61.586 62.300 0.189 0.000 0.907 35 V CB 1.526 33.210 31.823 -0.231 0.000 0.994 35 V HN 0.834 nan 8.190 nan 0.000 0.442 36 H N 6.400 125.131 119.070 -0.565 0.000 3.026 36 H HA 0.281 4.837 4.556 -0.000 0.000 0.289 36 H C -0.134 174.775 175.328 -0.698 0.000 1.022 36 H CA 0.365 55.680 56.048 -1.221 0.000 1.477 36 H CB -0.163 28.948 29.762 -1.086 0.000 1.510 36 H HN 0.742 nan 8.280 nan 0.000 0.535 37 Y N 1.925 122.034 120.300 -0.319 0.000 3.103 37 Y HA -0.177 4.373 4.550 -0.000 0.000 0.349 37 Y C -0.278 175.474 175.900 -0.248 0.000 1.277 37 Y CA -0.853 57.105 58.100 -0.235 0.000 1.493 37 Y CB 0.068 38.425 38.460 -0.171 0.000 1.290 37 Y HN 0.621 nan 8.280 nan 0.000 0.651 38 W N 4.685 126.052 121.300 0.112 0.000 2.688 38 W HA 0.202 4.862 4.660 -0.000 0.000 0.402 38 W C 0.288 176.920 176.519 0.190 0.000 1.188 38 W CA -0.264 57.143 57.345 0.104 0.000 1.561 38 W CB 0.004 29.565 29.460 0.167 0.000 1.653 38 W HN 0.498 nan 8.180 nan 0.000 0.442 39 M N 3.164 122.786 119.600 0.036 0.000 2.216 39 M HA 0.195 4.675 4.480 -0.000 0.000 0.356 39 M C 0.190 176.713 176.300 0.371 0.000 1.205 39 M CA -0.691 54.704 55.300 0.159 0.000 1.122 39 M CB 0.621 33.028 32.600 -0.321 0.000 1.571 39 M HN 0.404 nan 8.290 nan 0.000 0.464 40 H N 4.626 123.876 119.070 0.301 0.000 2.899 40 H HA 0.167 4.723 4.556 -0.000 0.000 0.303 40 H C -0.290 175.134 175.328 0.161 0.000 1.042 40 H CA 0.463 56.559 56.048 0.079 0.000 1.479 40 H CB 0.347 30.014 29.762 -0.158 0.000 1.493 40 H HN 0.638 nan 8.280 nan 0.000 0.534 41 F N 1.246 121.017 119.950 -0.297 0.000 2.752 41 F HA 0.430 4.957 4.527 -0.000 0.000 0.310 41 F C -0.315 175.338 175.800 -0.245 0.000 1.097 41 F CA -0.784 57.124 58.000 -0.153 0.000 1.238 41 F CB -0.075 38.881 39.000 -0.074 0.000 1.061 41 F HN 0.403 nan 8.300 nan 0.000 0.591 42 c N 0.373 118.291 118.600 -1.137 0.000 3.312 42 c HA 0.745 5.315 4.570 -0.000 0.000 0.332 42 c C 0.657 174.404 174.090 -0.571 0.000 1.340 42 c CA -0.685 55.242 56.329 -0.669 0.000 1.265 42 c CB 1.156 43.364 42.510 -0.503 0.000 1.563 42 c HN 0.677 nan 8.230 nan 0.000 0.471 43 G N -0.204 108.519 108.800 -0.128 0.000 2.531 43 G HA2 0.801 4.761 3.960 -0.000 0.000 0.313 43 G HA3 0.801 4.761 3.960 -0.000 0.000 0.313 43 G C -0.201 174.691 174.900 -0.014 0.000 1.238 43 G CA 0.254 45.396 45.100 0.070 0.000 0.994 43 G HN 1.479 nan 8.290 nan 0.000 0.493 44 G N -1.657 107.182 108.800 0.066 0.000 2.495 44 G HA2 0.647 4.607 3.960 -0.000 0.000 0.294 44 G HA3 0.647 4.607 3.960 -0.000 0.000 0.294 44 G C -0.974 173.999 174.900 0.123 0.000 1.397 44 G CA 0.346 45.480 45.100 0.058 0.000 0.790 44 G HN 1.562 nan 8.290 nan 0.000 0.486 45 S N -1.198 114.580 115.700 0.130 0.000 2.540 45 S HA 0.641 5.111 4.470 -0.000 0.000 0.275 45 S C -1.312 173.392 174.600 0.174 0.000 1.123 45 S CA -0.700 57.612 58.200 0.187 0.000 0.907 45 S CB 1.964 65.243 63.200 0.131 0.000 1.081 45 S HN 1.292 nan 8.310 nan 0.000 0.476 46 L N 3.710 125.066 121.223 0.221 0.000 2.268 46 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 46 L C 0.537 177.522 176.870 0.192 0.000 1.064 46 L CA -0.421 54.544 54.840 0.209 0.000 0.824 46 L CB 0.068 42.251 42.059 0.207 0.000 1.202 46 L HN 0.850 nan 8.230 nan 0.000 0.433 47 I N 1.258 121.947 120.570 0.199 0.000 3.968 47 I HA 0.311 4.481 4.170 -0.000 0.000 0.328 47 I C 0.196 176.468 176.117 0.259 0.000 1.290 47 I CA -0.011 61.389 61.300 0.166 0.000 1.163 47 I CB -0.094 37.982 38.000 0.126 0.000 1.024 47 I HN 0.545 nan 8.210 nan 0.000 0.413 48 H N 0.967 120.160 119.070 0.205 0.000 3.079 48 H HA 0.276 4.832 4.556 -0.000 0.000 0.356 48 H C -2.644 172.828 175.328 0.240 0.000 1.221 48 H CA -1.120 55.067 56.048 0.232 0.000 1.185 48 H CB 2.406 32.338 29.762 0.284 0.000 1.882 48 H HN -0.308 nan 8.280 nan 0.000 0.543 49 P HA -0.184 nan 4.420 nan 0.000 0.219 49 P C 0.698 178.131 177.300 0.221 0.000 1.149 49 P CA 1.694 64.827 63.100 0.054 0.000 0.835 49 P CB 0.273 31.917 31.700 -0.093 0.000 0.778 50 Q N -3.334 116.782 119.800 0.527 0.000 2.139 50 Q HA 0.131 4.471 4.340 -0.000 0.000 0.219 50 Q C -0.995 174.911 176.000 -0.155 0.000 0.805 50 Q CA -0.257 55.647 55.803 0.167 0.000 1.024 50 Q CB 0.423 29.221 28.738 0.100 0.000 1.163 50 Q HN 0.127 nan 8.270 nan 0.000 0.485 51 W N -0.289 121.125 121.300 0.190 0.000 3.022 51 W HA 0.552 5.212 4.660 -0.000 0.000 0.335 51 W C -1.051 175.525 176.519 0.095 0.000 1.133 51 W CA -0.670 56.731 57.345 0.093 0.000 1.219 51 W CB 1.547 31.027 29.460 0.034 0.000 1.409 51 W HN -0.332 nan 8.180 nan 0.000 0.507 52 V N 4.405 124.489 119.914 0.283 0.000 2.448 52 V HA 0.402 4.521 4.120 -0.000 0.000 0.295 52 V C -0.727 175.484 176.094 0.195 0.000 1.025 52 V CA -1.017 61.399 62.300 0.193 0.000 0.859 52 V CB 1.363 33.249 31.823 0.106 0.000 0.988 52 V HN 0.392 nan 8.190 nan 0.000 0.431 53 L N 5.082 126.401 121.223 0.161 0.000 2.312 53 L HA 0.830 5.170 4.340 -0.000 0.000 0.281 53 L C 0.070 176.988 176.870 0.080 0.000 1.070 53 L CA 1.177 56.097 54.840 0.134 0.000 0.805 53 L CB 1.632 43.761 42.059 0.116 0.000 1.174 53 L HN 0.850 nan 8.230 nan 0.000 0.434 54 T N 2.972 117.555 114.554 0.049 0.000 2.671 54 T HA 0.778 5.128 4.350 -0.000 0.000 0.300 54 T C -1.435 173.212 174.700 -0.088 0.000 1.238 54 T CA -0.096 61.991 62.100 -0.021 0.000 1.020 54 T CB 1.099 69.942 68.868 -0.043 0.000 1.503 54 T HN 0.855 nan 8.240 nan 0.000 0.497 55 A N 0.843 123.556 122.820 -0.180 0.000 2.320 55 A HA 0.704 5.024 4.320 -0.000 0.000 0.287 55 A C 1.513 178.830 177.584 -0.446 0.000 1.181 55 A CA 0.287 52.138 52.037 -0.309 0.000 0.831 55 A CB 0.212 18.969 19.000 -0.406 0.000 1.102 55 A HN 1.213 nan 8.150 nan 0.000 0.513 56 A N 1.836 124.309 122.820 -0.579 0.000 1.917 56 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 56 A C 1.837 178.935 177.584 -0.811 0.000 1.182 56 A CA 1.999 53.546 52.037 -0.816 0.000 0.633 56 A CB -1.126 17.019 19.000 -1.425 0.000 0.819 56 A HN 1.132 nan 8.150 nan 0.000 0.448 57 H N -1.950 116.689 119.070 -0.718 0.000 2.545 57 H HA -0.068 4.488 4.556 -0.000 0.000 0.282 57 H C 1.766 177.079 175.328 -0.024 0.000 1.020 57 H CA 1.287 57.242 56.048 -0.154 0.000 1.243 57 H CB -0.671 29.151 29.762 0.101 0.000 1.377 57 H HN 0.438 nan 8.280 nan 0.000 0.581 58 c N 1.404 119.778 118.600 -0.378 0.000 2.468 58 c HA 0.140 4.710 4.570 -0.000 0.000 0.277 58 c C 1.420 175.574 174.090 0.106 0.000 1.400 58 c CA 0.357 56.650 56.329 -0.061 0.000 1.770 58 c CB -0.530 41.919 42.510 -0.102 0.000 1.905 58 c HN 0.555 nan 8.230 nan 0.000 0.519 59 V N -2.409 117.506 119.914 0.002 0.000 3.141 59 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 59 V C -0.715 175.389 176.094 0.015 0.000 1.157 59 V CA -0.974 61.339 62.300 0.021 0.000 1.041 59 V CB 0.874 32.724 31.823 0.045 0.000 1.071 59 V HN 0.032 nan 8.190 nan 0.000 0.441 60 D N 0.672 121.071 120.400 -0.002 0.000 3.264 60 D HA -0.110 4.530 4.640 -0.000 0.000 0.213 60 D C 0.866 177.179 176.300 0.021 0.000 1.112 60 D CA 0.578 54.582 54.000 0.007 0.000 0.777 60 D CB 0.521 41.323 40.800 0.004 0.000 1.156 60 D HN 0.553 nan 8.370 nan 0.000 0.556 61 L N 4.846 126.081 121.223 0.020 0.000 2.079 61 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 61 L C 2.634 179.532 176.870 0.047 0.000 1.081 61 L CA 2.037 56.893 54.840 0.027 0.000 0.752 61 L CB -0.966 41.097 42.059 0.006 0.000 0.896 61 L HN 0.633 nan 8.230 nan 0.000 0.433 62 A N -0.454 122.389 122.820 0.039 0.000 2.032 62 A HA -0.172 4.148 4.320 -0.000 0.000 0.221 62 A C 2.245 179.916 177.584 0.145 0.000 1.165 62 A CA 1.847 53.916 52.037 0.053 0.000 0.645 62 A CB -0.767 18.243 19.000 0.018 0.000 0.807 62 A HN 0.392 nan 8.150 nan 0.000 0.453 63 A N -1.938 120.975 122.820 0.155 0.000 2.345 63 A HA 0.535 4.855 4.320 -0.000 0.000 0.225 63 A C 0.357 178.207 177.584 0.443 0.000 1.243 63 A CA -0.012 52.180 52.037 0.258 0.000 0.875 63 A CB -0.267 18.785 19.000 0.088 0.000 0.929 63 A HN 0.607 nan 8.150 nan 0.000 0.502 64 L N 0.009 121.433 121.223 0.335 0.000 2.362 64 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 64 L C -0.768 176.176 176.870 0.124 0.000 1.002 64 L CA -0.445 54.577 54.840 0.303 0.000 0.818 64 L CB 1.461 43.628 42.059 0.180 0.000 1.298 64 L HN 0.136 nan 8.230 nan 0.000 0.420 65 R N 3.197 123.753 120.500 0.094 0.000 2.774 65 R HA 0.721 5.061 4.340 -0.000 0.000 0.272 65 R C -1.731 174.540 176.300 -0.048 0.000 1.000 65 R CA -0.815 55.203 56.100 -0.137 0.000 0.906 65 R CB 2.159 32.148 30.300 -0.519 0.000 1.227 65 R HN 0.464 nan 8.270 nan 0.000 0.468 66 V N 1.885 121.745 119.914 -0.089 0.000 2.495 66 V HA 0.334 4.454 4.120 -0.000 0.000 0.298 66 V C -0.417 175.637 176.094 -0.066 0.000 1.031 66 V CA -0.800 61.464 62.300 -0.059 0.000 0.871 66 V CB 1.793 33.593 31.823 -0.038 0.000 0.988 66 V HN 0.583 nan 8.190 nan 0.000 0.432 67 Q N 3.984 123.752 119.800 -0.053 0.000 2.333 67 Q HA 0.621 4.960 4.340 -0.000 0.000 0.268 67 Q C -1.073 174.930 176.000 0.005 0.000 1.007 67 Q CA -0.268 55.506 55.803 -0.048 0.000 0.810 67 Q CB 1.502 30.181 28.738 -0.099 0.000 1.264 67 Q HN 0.696 nan 8.270 nan 0.000 0.452 68 L N 1.961 123.203 121.223 0.030 0.000 2.482 68 L HA 0.440 4.779 4.340 -0.000 0.000 0.242 68 L C 0.819 177.755 176.870 0.110 0.000 1.210 68 L CA -1.060 53.824 54.840 0.072 0.000 0.819 68 L CB 0.249 42.348 42.059 0.066 0.000 1.203 68 L HN 0.597 nan 8.230 nan 0.000 0.495 69 R N 2.108 122.673 120.500 0.108 0.000 2.912 69 R HA -0.103 4.237 4.340 -0.000 0.000 0.308 69 R C -0.655 175.756 176.300 0.185 0.000 0.787 69 R CA 0.873 57.040 56.100 0.111 0.000 1.117 69 R CB -0.580 29.667 30.300 -0.089 0.000 0.893 69 R HN 0.554 nan 8.270 nan 0.000 0.401 70 E N 2.465 122.832 120.200 0.278 0.000 2.234 70 E HA 0.019 4.369 4.350 -0.000 0.000 0.266 70 E C 0.080 176.872 176.600 0.320 0.000 0.877 70 E CA -0.514 56.037 56.400 0.252 0.000 0.758 70 E CB 1.865 31.642 29.700 0.127 0.000 1.170 70 E HN 0.390 nan 8.360 nan 0.000 0.415 71 Q N 1.540 121.467 119.800 0.211 0.000 2.083 71 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 71 Q C -0.397 175.579 176.000 -0.040 0.000 0.969 71 Q CA 1.781 57.613 55.803 0.048 0.000 0.838 71 Q CB 0.169 28.887 28.738 -0.033 0.000 0.900 71 Q HN 0.470 nan 8.270 nan 0.000 0.436 72 H N -0.722 118.493 119.070 0.243 0.000 2.727 72 H HA 0.369 4.925 4.556 -0.000 0.000 0.330 72 H C -0.899 174.604 175.328 0.292 0.000 0.986 72 H CA -0.707 55.500 56.048 0.264 0.000 1.251 72 H CB 1.107 30.892 29.762 0.038 0.000 1.493 72 H HN 0.094 nan 8.280 nan 0.000 0.515 73 L N 3.284 124.621 121.223 0.191 0.000 2.529 73 L HA -0.218 4.122 4.340 -0.000 0.000 0.287 73 L C 0.397 177.266 176.870 -0.001 0.000 1.241 73 L CA 0.643 55.258 54.840 -0.375 0.000 0.857 73 L CB 0.055 41.474 42.059 -1.068 0.000 1.113 73 L HN 0.929 nan 8.230 nan 0.000 0.504 74 Y N -0.506 119.764 120.300 -0.049 0.000 4.138 74 Y HA -0.374 4.176 4.550 -0.000 0.000 0.347 74 Y C 0.463 176.243 175.900 -0.199 0.000 1.116 74 Y CA 0.903 58.924 58.100 -0.132 0.000 2.132 74 Y CB -2.342 35.971 38.460 -0.246 0.000 0.967 74 Y HN 0.435 nan 8.280 nan 0.000 0.470 80 D N 1.741 122.177 120.400 0.059 0.000 2.493 80 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 80 D C 0.266 176.574 176.300 0.013 0.000 1.142 80 D CA 0.979 54.999 54.000 0.032 0.000 0.872 80 D CB 0.591 41.426 40.800 0.058 0.000 1.173 80 D HN 0.053 nan 8.370 nan 0.000 0.467 81 Q N 1.942 121.735 119.800 -0.011 0.000 3.429 81 Q HA 0.220 4.560 4.340 -0.000 0.000 0.237 81 Q C -0.739 175.222 176.000 -0.065 0.000 0.932 81 Q CA -0.374 55.413 55.803 -0.027 0.000 0.731 81 Q CB 0.781 29.515 28.738 -0.007 0.000 1.383 81 Q HN 0.343 nan 8.270 nan 0.000 0.446 82 L N 2.332 123.484 121.223 -0.117 0.000 2.455 82 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 82 L C -0.154 176.607 176.870 -0.182 0.000 1.174 82 L CA 0.233 54.956 54.840 -0.195 0.000 0.869 82 L CB 0.088 41.922 42.059 -0.376 0.000 1.130 82 L HN 0.300 nan 8.230 nan 0.000 0.474 83 L N 5.619 126.749 121.223 -0.156 0.000 2.322 83 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 83 L C -2.017 174.763 176.870 -0.149 0.000 1.014 83 L CA -2.062 52.703 54.840 -0.126 0.000 0.815 83 L CB 1.582 43.594 42.059 -0.079 0.000 1.247 83 L HN 0.407 nan 8.230 nan 0.000 0.421 84 P HA 0.111 nan 4.420 nan 0.000 0.272 84 P C -0.841 176.396 177.300 -0.105 0.000 1.240 84 P CA -0.251 62.770 63.100 -0.131 0.000 0.791 84 P CB 1.596 33.231 31.700 -0.108 0.000 0.978 85 V N 1.411 121.273 119.914 -0.087 0.000 2.495 85 V HA 0.153 4.273 4.120 -0.000 0.000 0.298 85 V C 1.516 177.558 176.094 -0.087 0.000 1.031 85 V CA 0.026 62.273 62.300 -0.088 0.000 0.871 85 V CB 1.369 33.161 31.823 -0.052 0.000 0.988 85 V HN 0.732 nan 8.190 nan 0.000 0.432 86 S N 3.798 119.425 115.700 -0.122 0.000 2.470 86 S HA 0.246 4.716 4.470 -0.000 0.000 0.222 86 S C 0.708 175.253 174.600 -0.092 0.000 1.024 86 S CA -0.058 58.079 58.200 -0.105 0.000 0.931 86 S CB 0.341 63.463 63.200 -0.130 0.000 0.791 86 S HN 0.682 nan 8.310 nan 0.000 0.513 87 R N -0.192 120.235 120.500 -0.122 0.000 2.668 87 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 87 R C -2.217 174.047 176.300 -0.060 0.000 1.019 87 R CA -0.709 55.342 56.100 -0.081 0.000 0.894 87 R CB 1.380 31.630 30.300 -0.083 0.000 1.228 87 R HN 0.262 nan 8.270 nan 0.000 0.460 88 I N 5.568 126.129 120.570 -0.015 0.000 2.411 88 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 88 I C -0.503 175.628 176.117 0.023 0.000 1.012 88 I CA -0.584 60.724 61.300 0.014 0.000 1.119 88 I CB 1.795 39.809 38.000 0.024 0.000 1.261 88 I HN 0.441 nan 8.210 nan 0.000 0.448 89 I N 7.203 127.795 120.570 0.037 0.000 2.359 89 I HA 0.318 4.488 4.170 -0.000 0.000 0.284 89 I C -0.377 175.842 176.117 0.171 0.000 1.018 89 I CA -0.707 60.608 61.300 0.024 0.000 1.173 89 I CB 1.368 39.230 38.000 -0.229 0.000 1.326 89 I HN 0.181 nan 8.210 nan 0.000 0.462 90 V N 5.369 125.363 119.914 0.134 0.000 2.439 90 V HA 0.149 4.269 4.120 -0.000 0.000 0.282 90 V C 0.242 176.385 176.094 0.080 0.000 1.039 90 V CA -0.670 61.678 62.300 0.080 0.000 0.913 90 V CB 1.226 33.080 31.823 0.051 0.000 0.983 90 V HN 0.636 nan 8.190 nan 0.000 0.460 91 H N 8.389 127.276 119.070 -0.305 0.000 3.125 91 H HA 0.022 4.578 4.556 -0.000 0.000 0.310 91 H C -1.215 174.035 175.328 -0.131 0.000 0.980 91 H CA -0.629 55.087 56.048 -0.554 0.000 1.422 91 H CB 1.102 30.252 29.762 -1.020 0.000 1.432 91 H HN 0.445 nan 8.280 nan 0.000 0.577 92 P HA -0.169 nan 4.420 nan 0.000 0.225 92 P C 0.230 177.655 177.300 0.207 0.000 1.148 92 P CA 1.264 64.431 63.100 0.112 0.000 0.779 92 P CB 0.340 32.076 31.700 0.059 0.000 0.780 93 Q N -1.530 118.512 119.800 0.402 0.000 2.360 93 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 93 Q C 0.329 176.425 176.000 0.160 0.000 0.915 93 Q CA -0.315 55.638 55.803 0.250 0.000 0.943 93 Q CB -0.095 28.795 28.738 0.253 0.000 1.064 93 Q HN 0.246 nan 8.270 nan 0.000 0.511 94 F N 0.094 120.065 119.950 0.036 0.000 2.396 94 F HA 0.120 4.647 4.527 -0.000 0.000 0.343 94 F C 0.265 176.117 175.800 0.087 0.000 1.104 94 F CA -0.292 57.700 58.000 -0.014 0.000 1.161 94 F CB 0.604 39.555 39.000 -0.081 0.000 1.146 94 F HN -0.082 nan 8.300 nan 0.000 0.522 95 Y N 2.865 122.435 120.300 -1.216 0.000 2.728 95 Y HA 0.223 4.773 4.550 -0.000 0.000 0.267 95 Y C -0.104 175.018 175.900 -1.297 0.000 1.169 95 Y CA 0.885 58.386 58.100 -0.999 0.000 1.168 95 Y CB 0.245 38.437 38.460 -0.447 0.000 1.370 95 Y HN 0.625 nan 8.280 nan 0.000 0.482 96 T N -1.958 111.867 114.554 -1.215 0.000 2.894 96 T HA 0.620 4.970 4.350 -0.000 0.000 0.309 96 T C 0.768 175.277 174.700 -0.319 0.000 1.208 96 T CA -0.287 61.362 62.100 -0.752 0.000 1.016 96 T CB 1.380 69.950 68.868 -0.498 0.000 1.192 96 T HN 0.231 nan 8.240 nan 0.000 0.491 97 A N 0.995 123.749 122.820 -0.109 0.000 1.940 97 A HA -0.078 4.241 4.320 -0.000 0.000 0.219 97 A C 2.112 179.355 177.584 -0.570 0.000 1.176 97 A CA 1.913 53.872 52.037 -0.129 0.000 0.631 97 A CB -1.021 17.854 19.000 -0.208 0.000 0.814 97 A HN 0.826 nan 8.150 nan 0.000 0.446 98 Q N -0.427 118.881 119.800 -0.820 0.000 2.172 98 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 98 Q C 1.841 177.586 176.000 -0.424 0.000 0.964 98 Q CA 1.180 56.402 55.803 -0.967 0.000 0.855 98 Q CB -0.350 27.863 28.738 -0.875 0.000 0.918 98 Q HN 0.751 nan 8.270 nan 0.000 0.444 99 I N -0.822 119.573 120.570 -0.291 0.000 2.286 99 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 99 I C 1.077 177.139 176.117 -0.093 0.000 1.104 99 I CA 0.978 62.183 61.300 -0.159 0.000 1.397 99 I CB -0.040 37.880 38.000 -0.132 0.000 1.072 99 I HN 0.322 nan 8.210 nan 0.000 0.417 100 G N -1.037 107.724 108.800 -0.065 0.000 2.331 100 G HA2 0.269 4.229 3.960 -0.000 0.000 0.402 100 G HA3 0.269 4.229 3.960 -0.000 0.000 0.402 100 G C 0.047 174.971 174.900 0.040 0.000 1.275 100 G CA -0.450 44.653 45.100 0.006 0.000 1.003 100 G HN 0.860 nan 8.290 nan 0.000 0.500 101 A N -1.090 121.700 122.820 -0.052 0.000 2.791 101 A HA -0.042 4.278 4.320 -0.000 0.000 0.292 101 A C 0.483 177.885 177.584 -0.304 0.000 1.487 101 A CA 1.981 53.790 52.037 -0.381 0.000 0.760 101 A CB -1.579 17.166 19.000 -0.425 0.000 1.031 101 A HN 2.196 nan 8.150 nan 0.000 0.503 102 D N 0.097 120.395 120.400 -0.170 0.000 2.558 102 D HA 0.555 5.195 4.640 -0.000 0.000 0.221 102 D C -0.196 175.895 176.300 -0.348 0.000 1.143 102 D CA 0.459 54.318 54.000 -0.235 0.000 1.010 102 D CB -0.281 40.546 40.800 0.045 0.000 1.068 102 D HN 0.683 nan 8.370 nan 0.000 0.511 103 I N 0.958 121.231 120.570 -0.496 0.000 2.775 103 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 103 I C -1.764 174.158 176.117 -0.325 0.000 1.287 103 I CA -0.542 60.538 61.300 -0.365 0.000 1.029 103 I CB 1.679 39.430 38.000 -0.415 0.000 1.282 103 I HN 0.271 nan 8.210 nan 0.000 0.426 104 A N 6.763 129.531 122.820 -0.086 0.000 2.583 104 A HA 0.894 5.214 4.320 -0.000 0.000 0.289 104 A C -2.150 175.578 177.584 0.242 0.000 1.151 104 A CA -0.626 51.458 52.037 0.078 0.000 0.695 104 A CB 1.927 20.900 19.000 -0.044 0.000 1.290 104 A HN 0.612 nan 8.150 nan 0.000 0.419 105 L N 0.338 121.724 121.223 0.273 0.000 2.408 105 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 105 L C -1.284 175.713 176.870 0.212 0.000 0.986 105 L CA -0.441 54.558 54.840 0.264 0.000 0.820 105 L CB 1.961 44.156 42.059 0.228 0.000 1.303 105 L HN 0.575 nan 8.230 nan 0.000 0.411 106 L N 2.745 124.087 121.223 0.198 0.000 2.319 106 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 106 L C -0.250 176.541 176.870 -0.132 0.000 1.005 106 L CA -0.371 54.495 54.840 0.044 0.000 0.828 106 L CB 2.015 44.090 42.059 0.027 0.000 1.227 106 L HN 0.618 nan 8.230 nan 0.000 0.415 107 E N 4.376 124.317 120.200 -0.431 0.000 2.130 107 E HA 0.390 4.740 4.350 -0.000 0.000 0.284 107 E C -0.758 175.531 176.600 -0.518 0.000 1.018 107 E CA -0.590 55.214 56.400 -0.993 0.000 0.817 107 E CB 0.974 29.884 29.700 -1.315 0.000 1.078 107 E HN 0.485 nan 8.360 nan 0.000 0.396 108 L N 3.759 124.717 121.223 -0.442 0.000 2.464 108 L HA 0.124 4.463 4.340 -0.000 0.000 0.264 108 L C 1.446 178.181 176.870 -0.225 0.000 1.199 108 L CA 0.071 54.767 54.840 -0.240 0.000 0.818 108 L CB 0.574 42.543 42.059 -0.151 0.000 1.102 108 L HN 0.733 nan 8.230 nan 0.000 0.473 109 E N 0.065 120.177 120.200 -0.146 0.000 2.427 109 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 109 E C -0.330 176.220 176.600 -0.083 0.000 1.028 109 E CA 0.584 56.916 56.400 -0.113 0.000 0.864 109 E CB 0.507 30.156 29.700 -0.086 0.000 0.813 109 E HN 0.419 nan 8.360 nan 0.000 0.514 110 E N 0.565 120.721 120.200 -0.075 0.000 2.343 110 E HA 0.244 4.593 4.350 -0.000 0.000 0.278 110 E C -2.662 173.926 176.600 -0.021 0.000 0.910 110 E CA -2.136 54.241 56.400 -0.038 0.000 0.757 110 E CB 1.865 31.548 29.700 -0.028 0.000 1.218 110 E HN 0.007 nan 8.360 nan 0.000 0.435 111 P HA 0.076 nan 4.420 nan 0.000 0.271 111 P C 0.111 177.431 177.300 0.033 0.000 1.218 111 P CA -0.370 62.756 63.100 0.043 0.000 0.780 111 P CB 0.775 32.515 31.700 0.067 0.000 0.901 112 V N -0.094 119.847 119.914 0.045 0.000 2.743 112 V HA 0.388 4.508 4.120 -0.000 0.000 0.301 112 V C 0.344 176.466 176.094 0.046 0.000 1.057 112 V CA -0.818 61.508 62.300 0.043 0.000 1.006 112 V CB 0.820 32.676 31.823 0.056 0.000 1.024 112 V HN 0.238 nan 8.190 nan 0.000 0.473 113 K N 4.485 124.911 120.400 0.043 0.000 2.127 113 K HA 0.280 4.600 4.320 -0.000 0.000 0.261 113 K C 0.145 176.780 176.600 0.059 0.000 1.129 113 K CA -0.087 56.225 56.287 0.042 0.000 0.993 113 K CB 0.349 32.870 32.500 0.034 0.000 1.410 113 K HN 0.957 nan 8.250 nan 0.000 0.380 114 V N 0.387 120.341 119.914 0.067 0.000 3.083 114 V HA 0.131 4.251 4.120 -0.000 0.000 0.303 114 V C 0.548 176.694 176.094 0.087 0.000 1.151 114 V CA -0.228 62.132 62.300 0.101 0.000 1.275 114 V CB 0.358 32.247 31.823 0.110 0.000 0.950 114 V HN 0.792 nan 8.190 nan 0.000 0.506 115 S N 0.888 116.663 115.700 0.125 0.000 2.688 115 S HA 0.506 4.976 4.470 -0.000 0.000 0.275 115 S C 0.822 175.504 174.600 0.137 0.000 1.175 115 S CA -0.085 58.174 58.200 0.098 0.000 0.818 115 S CB 1.024 64.288 63.200 0.108 0.000 1.157 115 S HN 1.923 nan 8.310 nan 0.000 0.482 116 S N 0.007 115.764 115.700 0.095 0.000 2.402 116 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 116 S C 1.581 176.297 174.600 0.193 0.000 1.021 116 S CA 1.786 60.047 58.200 0.101 0.000 0.974 116 S CB -0.986 62.242 63.200 0.047 0.000 0.800 116 S HN 0.888 nan 8.310 nan 0.000 0.484 117 H N 1.746 120.859 119.070 0.071 0.000 2.403 117 H HA 0.272 4.828 4.556 -0.000 0.000 0.298 117 H C 0.494 175.826 175.328 0.008 0.000 1.059 117 H CA 1.382 57.438 56.048 0.013 0.000 1.363 117 H CB 0.281 30.040 29.762 -0.004 0.000 1.410 117 H HN 0.395 nan 8.280 nan 0.000 0.528 118 V N 0.775 120.737 119.914 0.080 0.000 2.488 118 V HA 0.449 4.569 4.120 -0.000 0.000 0.293 118 V C -1.026 175.163 176.094 0.157 0.000 1.027 118 V CA -0.638 61.672 62.300 0.015 0.000 0.862 118 V CB 1.370 33.234 31.823 0.069 0.000 1.008 118 V HN 0.550 nan 8.190 nan 0.000 0.428 119 H N 1.496 120.609 119.070 0.071 0.000 2.981 119 H HA 0.574 5.129 4.556 -0.000 0.000 0.327 119 H C -0.143 175.333 175.328 0.247 0.000 1.342 119 H CA -0.017 56.110 56.048 0.132 0.000 1.123 119 H CB 1.404 31.232 29.762 0.111 0.000 1.851 119 H HN 0.796 nan 8.280 nan 0.000 0.531 120 T N -0.785 113.958 114.554 0.315 0.000 2.855 120 T HA 0.269 4.619 4.350 -0.000 0.000 0.322 120 T C 0.439 175.289 174.700 0.249 0.000 1.088 120 T CA -0.237 62.015 62.100 0.254 0.000 1.104 120 T CB 0.825 69.806 68.868 0.188 0.000 0.996 120 T HN 0.473 nan 8.240 nan 0.000 0.549 121 V N 1.638 121.547 119.914 -0.009 0.000 2.975 121 V HA 0.676 4.796 4.120 -0.000 0.000 0.318 121 V C 0.057 176.031 176.094 -0.201 0.000 1.077 121 V CA -0.607 61.391 62.300 -0.503 0.000 1.000 121 V CB 2.119 33.086 31.823 -1.428 0.000 1.066 121 V HN 1.276 nan 8.190 nan 0.000 0.452 122 T N 5.458 119.911 114.554 -0.168 0.000 2.859 122 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 122 T C -0.333 174.365 174.700 -0.003 0.000 1.005 122 T CA -0.460 61.628 62.100 -0.019 0.000 1.025 122 T CB 1.234 70.131 68.868 0.049 0.000 0.977 122 T HN 0.560 nan 8.240 nan 0.000 0.458 123 L N 4.174 125.427 121.223 0.050 0.000 2.397 123 L HA 0.352 4.691 4.340 -0.000 0.000 0.271 123 L C -1.629 175.311 176.870 0.117 0.000 1.148 123 L CA -1.899 52.987 54.840 0.077 0.000 0.825 123 L CB 0.217 42.322 42.059 0.076 0.000 1.117 123 L HN 0.409 nan 8.230 nan 0.000 0.456 124 P HA 0.231 nan 4.420 nan 0.000 0.276 124 P C -2.676 174.684 177.300 0.100 0.000 1.244 124 P CA -1.595 61.601 63.100 0.159 0.000 0.801 124 P CB 0.111 31.992 31.700 0.302 0.000 1.006 125 P HA 0.085 nan 4.420 nan 0.000 0.275 125 P C 0.604 177.910 177.300 0.010 0.000 1.227 125 P CA -0.158 62.958 63.100 0.028 0.000 0.781 125 P CB 0.599 32.294 31.700 -0.009 0.000 0.906 126 A N 3.022 125.859 122.820 0.028 0.000 2.148 126 A HA -0.211 4.109 4.320 -0.000 0.000 0.222 126 A C 2.150 179.720 177.584 -0.025 0.000 1.161 126 A CA 2.296 54.341 52.037 0.013 0.000 0.662 126 A CB -1.380 17.628 19.000 0.014 0.000 0.799 126 A HN 0.692 nan 8.150 nan 0.000 0.466 127 S N -0.703 114.971 115.700 -0.043 0.000 2.406 127 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 127 S C 0.832 175.363 174.600 -0.116 0.000 1.030 127 S CA 0.494 58.654 58.200 -0.066 0.000 0.958 127 S CB -0.350 62.814 63.200 -0.060 0.000 0.811 127 S HN 0.465 nan 8.310 nan 0.000 0.489 128 E N 2.164 122.260 120.200 -0.173 0.000 2.604 128 E HA 0.050 4.399 4.350 -0.000 0.000 0.267 128 E C 0.953 177.319 176.600 -0.390 0.000 0.970 128 E CA 1.107 57.288 56.400 -0.364 0.000 0.956 128 E CB 0.690 30.077 29.700 -0.522 0.000 0.939 128 E HN 0.526 nan 8.360 nan 0.000 0.465 129 T N 0.705 114.987 114.554 -0.454 0.000 2.966 129 T HA 0.166 4.516 4.350 -0.000 0.000 0.254 129 T C -0.038 174.599 174.700 -0.105 0.000 0.961 129 T CA -0.020 61.948 62.100 -0.220 0.000 0.915 129 T CB -0.258 68.555 68.868 -0.092 0.000 1.186 129 T HN 0.408 nan 8.240 nan 0.000 0.505 130 F N 2.645 122.595 119.950 0.000 0.000 2.259 130 F HA -0.067 4.459 4.527 -0.000 0.000 0.309 130 F C -2.101 173.695 175.800 -0.007 0.000 1.079 130 F CA -0.847 57.149 58.000 -0.007 0.000 1.099 130 F CB -1.936 37.058 39.000 -0.010 0.000 1.521 130 F HN 0.202 nan 8.300 nan 0.000 0.783 131 P HA 0.142 nan 4.420 nan 0.000 0.269 131 P C -2.477 174.864 177.300 0.069 0.000 1.215 131 P CA -1.103 62.038 63.100 0.067 0.000 0.780 131 P CB 0.460 32.181 31.700 0.035 0.000 0.898 132 P HA 0.127 nan 4.420 nan 0.000 0.267 132 P C 0.759 178.073 177.300 0.023 0.000 1.205 132 P CA 1.200 64.322 63.100 0.035 0.000 0.765 132 P CB -0.116 31.605 31.700 0.034 0.000 0.828 133 G N 2.404 111.210 108.800 0.011 0.000 2.203 133 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.231 133 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.231 133 G C -0.094 174.809 174.900 0.006 0.000 1.058 133 G CA -0.671 44.430 45.100 0.001 0.000 0.781 133 G HN 0.416 nan 8.290 nan 0.000 0.496 134 M N 1.214 120.819 119.600 0.010 0.000 2.264 134 M HA 0.391 4.871 4.480 -0.000 0.000 0.352 134 M C -2.081 174.217 176.300 -0.004 0.000 1.173 134 M CA -2.476 52.839 55.300 0.025 0.000 1.075 134 M CB 1.273 33.916 32.600 0.071 0.000 1.621 134 M HN 0.085 nan 8.290 nan 0.000 0.457 135 P HA 0.216 nan 4.420 nan 0.000 0.274 135 P C -1.126 176.205 177.300 0.052 0.000 1.291 135 P CA -0.160 62.947 63.100 0.012 0.000 0.815 135 P CB 0.008 31.757 31.700 0.082 0.000 0.897 136 c N 3.902 122.467 118.600 -0.058 0.000 2.779 136 c HA 0.653 5.222 4.570 -0.000 0.000 0.314 136 c C -0.676 173.343 174.090 -0.119 0.000 1.231 136 c CA -0.371 55.980 56.329 0.036 0.000 1.652 136 c CB 1.320 43.771 42.510 -0.099 0.000 2.198 136 c HN 0.554 nan 8.230 nan 0.000 0.483 137 W N 0.462 121.801 121.300 0.065 0.000 2.819 137 W HA 0.703 5.363 4.660 -0.000 0.000 0.337 137 W C -0.454 175.908 176.519 -0.262 0.000 1.077 137 W CA -0.610 56.680 57.345 -0.090 0.000 1.226 137 W CB 1.302 30.680 29.460 -0.137 0.000 1.419 137 W HN 0.477 nan 8.180 nan 0.000 0.502 138 V N 3.261 123.128 119.914 -0.078 0.000 2.769 138 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 138 V C -0.523 175.425 176.094 -0.242 0.000 1.061 138 V CA -0.486 61.737 62.300 -0.129 0.000 0.931 138 V CB 1.920 33.744 31.823 0.002 0.000 1.010 138 V HN 0.619 nan 8.190 nan 0.000 0.433 139 T N 2.202 116.565 114.554 -0.317 0.000 2.896 139 T HA 0.989 5.339 4.350 -0.000 0.000 0.297 139 T C -0.213 174.274 174.700 -0.355 0.000 1.108 139 T CA -0.189 61.648 62.100 -0.438 0.000 1.004 139 T CB 1.698 70.093 68.868 -0.788 0.000 1.159 139 T HN 1.822 nan 8.240 nan 0.000 0.499 140 G N -0.401 108.124 108.800 -0.459 0.000 2.324 140 G HA2 0.357 4.317 3.960 -0.000 0.000 0.293 140 G HA3 0.357 4.317 3.960 -0.000 0.000 0.293 140 G C -1.415 173.211 174.900 -0.457 0.000 1.297 140 G CA -0.815 44.013 45.100 -0.454 0.000 0.853 140 G HN 0.683 nan 8.290 nan 0.000 0.535 141 W N 1.218 122.473 121.300 -0.074 0.000 2.926 141 W HA 0.427 5.087 4.660 -0.000 0.000 0.419 141 W C 1.002 177.472 176.519 -0.081 0.000 0.993 141 W CA -0.178 57.084 57.345 -0.138 0.000 2.025 141 W CB 0.830 30.051 29.460 -0.399 0.000 1.152 141 W HN 0.810 nan 8.180 nan 0.000 0.659 142 G N 0.814 109.713 108.800 0.165 0.000 2.621 142 G HA2 0.086 4.046 3.960 -0.000 0.000 0.271 142 G HA3 0.086 4.046 3.960 -0.000 0.000 0.271 142 G C -0.374 174.606 174.900 0.133 0.000 1.236 142 G CA -0.350 44.847 45.100 0.162 0.000 0.958 142 G HN -0.166 nan 8.290 nan 0.000 0.512 143 D N -0.768 119.707 120.400 0.125 0.000 2.548 143 D HA 0.051 4.691 4.640 -0.000 0.000 0.231 143 D C 1.637 177.986 176.300 0.083 0.000 1.142 143 D CA 0.197 54.262 54.000 0.108 0.000 0.866 143 D CB 1.403 42.260 40.800 0.094 0.000 1.190 143 D HN 0.226 nan 8.370 nan 0.000 0.469 144 V N -1.243 118.720 119.914 0.081 0.000 3.573 144 V HA 0.163 4.283 4.120 -0.000 0.000 0.270 144 V C 0.416 176.537 176.094 0.045 0.000 1.221 144 V CA 0.381 62.717 62.300 0.059 0.000 1.163 144 V CB -0.304 31.556 31.823 0.062 0.000 0.847 144 V HN 0.432 nan 8.190 nan 0.000 0.468 145 D N -0.905 119.524 120.400 0.048 0.000 2.926 145 D HA 0.117 4.757 4.640 -0.000 0.000 0.282 145 D C -1.219 175.105 176.300 0.040 0.000 1.201 145 D CA -0.630 53.392 54.000 0.037 0.000 0.735 145 D CB 0.821 41.639 40.800 0.031 0.000 1.257 145 D HN 0.059 nan 8.370 nan 0.000 0.428 146 N N 2.517 121.236 118.700 0.031 0.000 2.315 146 N HA 0.042 4.782 4.740 -0.000 0.000 0.270 146 N C -0.221 175.311 175.510 0.038 0.000 1.329 146 N CA 0.925 53.995 53.050 0.032 0.000 0.860 146 N CB 0.021 38.521 38.487 0.022 0.000 1.095 146 N HN 0.365 nan 8.380 nan 0.000 0.487 150 R N 1.362 121.928 120.500 0.110 0.000 2.758 150 R HA 0.125 4.465 4.340 -0.000 0.000 0.263 150 R C 0.460 176.863 176.300 0.172 0.000 1.010 150 R CA -0.100 56.091 56.100 0.152 0.000 1.114 150 R CB 0.117 30.523 30.300 0.177 0.000 0.985 150 R HN 0.481 nan 8.270 nan 0.000 0.439 151 L N 4.165 125.524 121.223 0.227 0.000 2.598 151 L HA 0.295 4.635 4.340 -0.000 0.000 0.202 151 L C -1.103 175.955 176.870 0.314 0.000 1.190 151 L CA -0.791 54.199 54.840 0.250 0.000 0.869 151 L CB -0.352 41.891 42.059 0.307 0.000 1.529 151 L HN 0.666 nan 8.230 nan 0.000 0.520 152 P HA -0.233 nan 4.420 nan 0.000 0.262 152 P C -0.566 176.714 177.300 -0.033 0.000 1.371 152 P CA 0.464 63.332 63.100 -0.386 0.000 0.786 152 P CB -1.138 30.198 31.700 -0.608 0.000 1.404 153 F N -2.946 117.161 119.950 0.262 0.000 2.797 153 F HA -0.146 4.381 4.527 -0.000 0.000 0.273 153 F C -1.604 174.410 175.800 0.355 0.000 1.020 153 F CA -0.708 57.467 58.000 0.292 0.000 0.961 153 F CB -2.702 36.456 39.000 0.264 0.000 1.020 153 F HN 0.224 nan 8.300 nan 0.000 0.840 154 P HA 0.284 nan 4.420 nan 0.000 0.278 154 P C -0.054 177.346 177.300 0.167 0.000 1.238 154 P CA -0.515 62.684 63.100 0.165 0.000 0.794 154 P CB 1.742 33.464 31.700 0.036 0.000 0.955 155 L N 3.234 124.465 121.223 0.014 0.000 2.410 155 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 155 L C 0.317 177.010 176.870 -0.295 0.000 1.144 155 L CA 0.724 55.285 54.840 -0.467 0.000 0.863 155 L CB -0.409 41.381 42.059 -0.448 0.000 1.140 155 L HN 0.255 nan 8.230 nan 0.000 0.463 156 K N 4.522 124.726 120.400 -0.326 0.000 2.139 156 K HA 0.529 4.849 4.320 -0.000 0.000 0.243 156 K C -0.990 175.505 176.600 -0.175 0.000 0.983 156 K CA -0.737 55.458 56.287 -0.154 0.000 0.890 156 K CB 1.793 34.247 32.500 -0.078 0.000 1.090 156 K HN 0.785 nan 8.250 nan 0.000 0.445 157 Q N -1.029 118.752 119.800 -0.032 0.000 2.418 157 Q HA 0.688 5.028 4.340 -0.000 0.000 0.282 157 Q C -1.621 174.489 176.000 0.183 0.000 1.044 157 Q CA -1.037 54.781 55.803 0.025 0.000 0.813 157 Q CB 2.230 31.093 28.738 0.209 0.000 1.428 157 Q HN 0.287 nan 8.270 nan 0.000 0.402 158 V N 0.738 120.762 119.914 0.183 0.000 3.048 158 V HA 0.513 4.633 4.120 -0.000 0.000 0.303 158 V C -1.708 174.190 176.094 -0.326 0.000 1.214 158 V CA -0.707 61.604 62.300 0.017 0.000 0.984 158 V CB 2.344 34.138 31.823 -0.047 0.000 1.054 158 V HN 0.838 nan 8.190 nan 0.000 0.430 159 K N 4.772 124.680 120.400 -0.820 0.000 2.262 159 K HA 0.688 5.008 4.320 -0.000 0.000 0.282 159 K C -0.917 175.340 176.600 -0.572 0.000 1.066 159 K CA -0.398 55.121 56.287 -1.280 0.000 0.901 159 K CB 1.273 32.908 32.500 -1.442 0.000 1.089 159 K HN 0.787 nan 8.250 nan 0.000 0.476 160 V N 2.156 121.806 119.914 -0.440 0.000 2.604 160 V HA 0.628 4.747 4.120 -0.000 0.000 0.305 160 V C -2.576 173.395 176.094 -0.204 0.000 1.043 160 V CA -2.548 59.605 62.300 -0.245 0.000 0.888 160 V CB 1.329 33.055 31.823 -0.161 0.000 0.995 160 V HN 0.728 nan 8.190 nan 0.000 0.429 161 P HA 0.357 nan 4.420 nan 0.000 0.281 161 P C -0.297 176.956 177.300 -0.079 0.000 1.252 161 P CA -0.238 62.803 63.100 -0.098 0.000 0.778 161 P CB 1.263 32.920 31.700 -0.070 0.000 0.895 162 I N 4.256 124.784 120.570 -0.070 0.000 2.836 162 I HA 0.163 4.332 4.170 -0.000 0.000 0.285 162 I C 1.040 177.147 176.117 -0.018 0.000 1.174 162 I CA 0.447 61.714 61.300 -0.055 0.000 1.405 162 I CB -0.044 37.941 38.000 -0.026 0.000 1.385 162 I HN 0.334 nan 8.210 nan 0.000 0.594 163 M N 4.084 123.682 119.600 -0.003 0.000 2.457 163 M HA 0.293 4.773 4.480 -0.000 0.000 0.300 163 M C -0.091 176.228 176.300 0.032 0.000 1.141 163 M CA -0.723 54.586 55.300 0.015 0.000 0.901 163 M CB 1.882 34.491 32.600 0.015 0.000 1.687 163 M HN 0.493 nan 8.290 nan 0.000 0.449 164 E N 1.592 121.819 120.200 0.044 0.000 2.414 164 E HA -0.034 4.316 4.350 -0.000 0.000 0.263 164 E C 0.408 177.051 176.600 0.070 0.000 1.000 164 E CA 0.183 56.621 56.400 0.064 0.000 0.914 164 E CB 0.771 30.517 29.700 0.078 0.000 0.948 164 E HN 0.574 nan 8.360 nan 0.000 0.444 165 N N 2.222 120.969 118.700 0.078 0.000 2.060 165 N HA -0.262 4.478 4.740 -0.000 0.000 0.195 165 N C 1.471 177.035 175.510 0.090 0.000 1.028 165 N CA 1.839 54.933 53.050 0.072 0.000 0.861 165 N CB -0.312 38.221 38.487 0.078 0.000 1.029 165 N HN 0.606 nan 8.380 nan 0.000 0.428 166 H N 0.046 119.134 119.070 0.031 0.000 2.319 166 H HA -0.005 4.551 4.556 -0.000 0.000 0.299 166 H C 1.799 177.150 175.328 0.038 0.000 1.092 166 H CA 1.492 57.560 56.048 0.033 0.000 1.302 166 H CB -0.220 29.559 29.762 0.029 0.000 1.373 166 H HN 0.143 nan 8.280 nan 0.000 0.497 167 I N -0.314 120.256 120.570 0.000 0.000 2.286 167 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 167 I C 2.743 178.840 176.117 -0.033 0.000 1.115 167 I CA 0.871 62.145 61.300 -0.044 0.000 1.392 167 I CB -1.434 36.582 38.000 0.028 0.000 1.065 167 I HN 0.459 nan 8.210 nan 0.000 0.418 168 c N 0.632 119.235 118.600 0.006 0.000 2.446 168 c HA -0.187 4.383 4.570 -0.000 0.000 0.277 168 c C 2.656 176.797 174.090 0.086 0.000 1.275 168 c CA 1.241 57.602 56.329 0.053 0.000 1.727 168 c CB -0.852 41.671 42.510 0.022 0.000 2.010 168 c HN 0.523 nan 8.230 nan 0.000 0.486 169 D N 0.412 120.813 120.400 0.002 0.000 2.123 169 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 169 D C 2.154 178.461 176.300 0.013 0.000 0.992 169 D CA 1.736 55.742 54.000 0.011 0.000 0.833 169 D CB -0.131 40.660 40.800 -0.015 0.000 0.954 169 D HN 0.433 nan 8.370 nan 0.000 0.455 170 A N 0.418 123.171 122.820 -0.112 0.000 1.883 170 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 170 A C 2.151 179.720 177.584 -0.026 0.000 1.186 170 A CA 1.688 53.651 52.037 -0.124 0.000 0.624 170 A CB -0.526 18.329 19.000 -0.242 0.000 0.822 170 A HN 0.198 nan 8.150 nan 0.000 0.444 171 K N -1.761 118.642 120.400 0.005 0.000 2.026 171 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 171 K C 1.875 178.462 176.600 -0.021 0.000 1.048 171 K CA 1.758 58.040 56.287 -0.009 0.000 0.929 171 K CB -0.369 32.127 32.500 -0.007 0.000 0.713 171 K HN 0.578 nan 8.250 nan 0.000 0.439 172 Y N 1.205 121.482 120.300 -0.039 0.000 2.118 172 Y HA -0.165 4.385 4.550 -0.000 0.000 0.260 172 Y C 0.892 176.794 175.900 0.003 0.000 1.087 172 Y CA 0.815 58.908 58.100 -0.011 0.000 1.075 172 Y CB -0.485 37.982 38.460 0.011 0.000 0.995 172 Y HN -0.290 nan 8.280 nan 0.000 0.475 173 V N 1.286 121.223 119.914 0.039 0.000 3.825 173 V HA -0.300 3.820 4.120 -0.000 0.000 0.521 173 V C -0.025 176.095 176.094 0.042 0.000 0.682 173 V CA 0.232 62.553 62.300 0.035 0.000 2.054 173 V CB -0.735 31.106 31.823 0.030 0.000 2.452 173 V HN 0.347 nan 8.190 nan 0.000 0.514 174 R N 4.225 124.750 120.500 0.041 0.000 2.421 174 R HA 0.401 4.740 4.340 -0.000 0.000 0.305 174 R C 0.917 177.244 176.300 0.046 0.000 1.039 174 R CA 0.441 56.568 56.100 0.045 0.000 1.003 174 R CB 0.321 30.646 30.300 0.041 0.000 0.959 174 R HN 0.666 nan 8.270 nan 0.000 0.427 175 I N 2.451 123.057 120.570 0.061 0.000 3.194 175 I HA 0.045 4.215 4.170 -0.000 0.000 0.271 175 I C -0.093 176.087 176.117 0.104 0.000 1.150 175 I CA 0.200 61.553 61.300 0.088 0.000 1.440 175 I CB 0.448 38.527 38.000 0.132 0.000 1.276 175 I HN 0.209 nan 8.210 nan 0.000 0.457 176 V N 3.967 123.899 119.914 0.029 0.000 2.353 176 V HA 0.264 4.384 4.120 -0.000 0.000 0.264 176 V C 0.298 176.413 176.094 0.035 0.000 1.049 176 V CA -0.464 61.835 62.300 -0.002 0.000 0.896 176 V CB 0.365 32.122 31.823 -0.111 0.000 1.025 176 V HN 0.218 nan 8.190 nan 0.000 0.475 177 R N 2.489 123.023 120.500 0.056 0.000 2.541 177 R HA 0.284 4.624 4.340 -0.000 0.000 0.263 177 R C 0.586 176.883 176.300 -0.004 0.000 1.112 177 R CA -0.835 55.278 56.100 0.022 0.000 1.170 177 R CB 0.733 31.036 30.300 0.004 0.000 1.167 177 R HN 0.560 nan 8.270 nan 0.000 0.582 178 D N 1.224 121.613 120.400 -0.019 0.000 2.218 178 D HA -0.137 4.503 4.640 -0.000 0.000 0.204 178 D C 0.857 177.069 176.300 -0.147 0.000 0.976 178 D CA 1.354 55.346 54.000 -0.013 0.000 0.853 178 D CB -0.060 40.779 40.800 0.065 0.000 0.939 178 D HN 0.540 nan 8.370 nan 0.000 0.481 179 D N -0.532 119.609 120.400 -0.432 0.000 2.319 179 D HA -0.032 4.608 4.640 -0.000 0.000 0.230 179 D C 0.668 176.854 176.300 -0.191 0.000 1.094 179 D CA 0.039 53.549 54.000 -0.817 0.000 0.856 179 D CB -0.109 39.965 40.800 -1.210 0.000 0.915 179 D HN 0.165 nan 8.370 nan 0.000 0.517 180 M N 0.206 119.772 119.600 -0.056 0.000 2.705 180 M HA 0.535 5.015 4.480 -0.000 0.000 0.311 180 M C -0.788 175.546 176.300 0.057 0.000 1.214 180 M CA -1.080 54.246 55.300 0.045 0.000 0.920 180 M CB 3.123 35.764 32.600 0.068 0.000 1.687 180 M HN -0.053 nan 8.290 nan 0.000 0.481 181 L N 1.010 122.281 121.223 0.079 0.000 2.424 181 L HA 0.877 5.217 4.340 -0.000 0.000 0.258 181 L C -1.704 175.217 176.870 0.086 0.000 0.995 181 L CA -0.511 54.371 54.840 0.070 0.000 0.821 181 L CB 2.067 44.165 42.059 0.066 0.000 1.383 181 L HN 1.047 nan 8.230 nan 0.000 0.410 182 c N 2.675 121.304 118.600 0.049 0.000 2.797 182 c HA 1.045 5.615 4.570 -0.000 0.000 0.306 182 c C -0.440 173.672 174.090 0.038 0.000 1.207 182 c CA 0.223 56.601 56.329 0.082 0.000 1.507 182 c CB 0.768 43.279 42.510 0.002 0.000 2.028 182 c HN 1.284 nan 8.230 nan 0.000 0.475 183 A N 1.979 124.858 122.820 0.099 0.000 2.612 183 A HA 1.059 5.379 4.320 -0.000 0.000 0.293 183 A C -0.094 177.528 177.584 0.064 0.000 1.075 183 A CA 0.378 52.421 52.037 0.010 0.000 0.680 183 A CB 0.915 19.824 19.000 -0.152 0.000 1.279 183 A HN 3.252 nan 8.150 nan 0.000 0.411 184 G N 0.056 108.855 108.800 -0.001 0.000 2.497 184 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 184 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 184 G C -0.891 173.999 174.900 -0.017 0.000 1.288 184 G CA -0.048 45.049 45.100 -0.005 0.000 0.899 184 G HN 2.040 nan 8.290 nan 0.000 0.608 185 N N -3.187 115.497 118.700 -0.027 0.000 3.506 185 N HA 0.626 5.366 4.740 -0.000 0.000 0.331 185 N C 1.108 176.599 175.510 -0.031 0.000 1.631 185 N CA -0.012 53.020 53.050 -0.030 0.000 0.786 185 N CB 0.867 39.333 38.487 -0.035 0.000 2.023 185 N HN 0.927 nan 8.380 nan 0.000 0.621 186 T N -2.472 112.062 114.554 -0.032 0.000 3.160 186 T HA 0.182 4.532 4.350 -0.000 0.000 0.257 186 T C 1.173 175.859 174.700 -0.024 0.000 1.147 186 T CA 0.442 62.524 62.100 -0.030 0.000 1.064 186 T CB -0.276 68.574 68.868 -0.031 0.000 0.949 186 T HN 0.394 nan 8.240 nan 0.000 0.526 187 R N 0.013 120.497 120.500 -0.026 0.000 2.342 187 R HA 0.315 4.655 4.340 -0.000 0.000 0.204 187 R C 0.243 176.527 176.300 -0.025 0.000 0.882 187 R CA -0.053 56.034 56.100 -0.022 0.000 1.041 187 R CB 0.753 31.039 30.300 -0.023 0.000 1.188 187 R HN 0.260 nan 8.270 nan 0.000 0.598 188 R N 0.967 121.445 120.500 -0.035 0.000 2.534 188 R HA 0.388 4.727 4.340 -0.000 0.000 0.301 188 R C -1.387 174.894 176.300 -0.031 0.000 0.961 188 R CA -0.644 55.430 56.100 -0.044 0.000 0.871 188 R CB 1.776 32.029 30.300 -0.078 0.000 1.170 188 R HN -0.136 nan 8.270 nan 0.000 0.446 189 D N 0.416 120.805 120.400 -0.018 0.000 2.807 189 D HA 0.115 4.755 4.640 -0.000 0.000 0.279 189 D C -1.099 175.207 176.300 0.010 0.000 1.247 189 D CA -0.310 53.692 54.000 0.004 0.000 0.749 189 D CB 1.668 42.465 40.800 -0.005 0.000 1.264 189 D HN 0.436 nan 8.370 nan 0.000 0.421 190 S N -0.388 115.324 115.700 0.019 0.000 2.713 190 S HA 0.828 5.298 4.470 -0.000 0.000 0.283 190 S C -0.014 174.582 174.600 -0.007 0.000 1.161 190 S CA -0.548 57.657 58.200 0.009 0.000 0.999 190 S CB 1.763 64.972 63.200 0.016 0.000 1.039 190 S HN 0.691 nan 8.310 nan 0.000 0.548 191 c N -0.290 118.319 118.600 0.015 0.000 3.311 191 c HA 0.537 5.107 4.570 -0.000 0.000 0.366 191 c C -1.276 172.852 174.090 0.062 0.000 1.694 191 c CA -0.526 55.821 56.329 0.030 0.000 1.244 191 c CB 1.057 43.591 42.510 0.040 0.000 2.038 191 c HN 0.978 nan 8.230 nan 0.000 0.436 192 Q N 0.765 120.611 119.800 0.078 0.000 2.239 192 Q HA 0.419 4.759 4.340 -0.000 0.000 0.286 192 Q C 0.842 176.929 176.000 0.145 0.000 1.102 192 Q CA 1.899 57.768 55.803 0.109 0.000 0.936 192 Q CB 0.086 28.885 28.738 0.102 0.000 1.127 192 Q HN 1.338 nan 8.270 nan 0.000 0.380 193 G N 2.632 111.541 108.800 0.182 0.000 2.284 193 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.201 193 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.201 193 G C 0.452 175.530 174.900 0.297 0.000 0.998 193 G CA 0.036 45.298 45.100 0.270 0.000 0.651 193 G HN 0.586 nan 8.290 nan 0.000 0.489 194 D N 1.079 121.584 120.400 0.174 0.000 2.366 194 D HA 0.189 4.829 4.640 -0.000 0.000 0.205 194 D C 1.243 177.595 176.300 0.087 0.000 1.022 194 D CA 0.664 54.740 54.000 0.126 0.000 0.868 194 D CB 0.188 41.024 40.800 0.059 0.000 0.953 194 D HN 0.334 nan 8.370 nan 0.000 0.514 195 S N -0.126 115.630 115.700 0.092 0.000 2.593 195 S HA 0.283 4.753 4.470 -0.000 0.000 0.300 195 S C 1.531 176.115 174.600 -0.026 0.000 1.267 195 S CA 0.819 59.062 58.200 0.073 0.000 1.065 195 S CB 0.807 64.149 63.200 0.237 0.000 0.807 195 S HN 0.481 nan 8.310 nan 0.000 0.499 196 G N 2.132 110.904 108.800 -0.047 0.000 2.194 196 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.236 196 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.236 196 G C 0.391 175.288 174.900 -0.004 0.000 0.987 196 G CA -0.161 44.893 45.100 -0.076 0.000 0.635 196 G HN 1.126 nan 8.290 nan 0.000 0.520 197 G N 0.529 109.348 108.800 0.031 0.000 2.616 197 G HA2 0.631 4.591 3.960 -0.000 0.000 0.268 197 G HA3 0.631 4.591 3.960 -0.000 0.000 0.268 197 G C -2.100 172.845 174.900 0.075 0.000 1.213 197 G CA -0.336 44.796 45.100 0.053 0.000 0.926 197 G HN 0.342 nan 8.290 nan 0.000 0.523 198 P HA 0.351 nan 4.420 nan 0.000 0.290 198 P C -1.219 176.086 177.300 0.009 0.000 1.275 198 P CA -0.650 62.481 63.100 0.052 0.000 0.841 198 P CB 2.117 33.878 31.700 0.102 0.000 1.042 199 L N 4.869 126.062 121.223 -0.051 0.000 2.345 199 L HA 0.410 4.750 4.340 -0.000 0.000 0.274 199 L C -0.726 176.063 176.870 -0.134 0.000 0.999 199 L CA -0.857 53.880 54.840 -0.171 0.000 0.849 199 L CB 0.946 42.731 42.059 -0.458 0.000 1.220 199 L HN 0.219 nan 8.230 nan 0.000 0.422 200 V N 1.730 121.656 119.914 0.020 0.000 2.769 200 V HA 0.854 4.974 4.120 -0.000 0.000 0.312 200 V C -0.345 175.957 176.094 0.347 0.000 1.058 200 V CA -0.596 61.815 62.300 0.184 0.000 0.952 200 V CB 1.391 33.476 31.823 0.438 0.000 1.019 200 V HN 0.828 nan 8.190 nan 0.000 0.445 201 c N 2.847 121.583 118.600 0.226 0.000 2.712 201 c HA 0.618 5.187 4.570 -0.000 0.000 0.308 201 c C -0.177 173.856 174.090 -0.095 0.000 1.201 201 c CA -0.925 55.476 56.329 0.121 0.000 1.554 201 c CB 1.538 44.026 42.510 -0.037 0.000 2.117 201 c HN 1.064 nan 8.230 nan 0.000 0.480 202 K N 1.845 121.969 120.400 -0.459 0.000 2.267 202 K HA 0.612 4.931 4.320 -0.000 0.000 0.282 202 K C -1.176 175.267 176.600 -0.262 0.000 1.078 202 K CA -0.059 55.786 56.287 -0.737 0.000 0.903 202 K CB 0.469 32.331 32.500 -1.064 0.000 1.111 202 K HN 0.611 nan 8.250 nan 0.000 0.475 203 V N 4.707 124.533 119.914 -0.148 0.000 2.487 203 V HA 0.191 4.311 4.120 -0.000 0.000 0.298 203 V C 0.237 176.297 176.094 -0.058 0.000 1.028 203 V CA -0.928 61.346 62.300 -0.042 0.000 0.860 203 V CB 1.321 33.174 31.823 0.050 0.000 0.991 203 V HN 1.075 nan 8.190 nan 0.000 0.427 204 N N 3.049 121.720 118.700 -0.049 0.000 2.693 204 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 204 N C 0.952 176.435 175.510 -0.045 0.000 1.119 204 N CA 0.531 53.558 53.050 -0.039 0.000 0.717 204 N CB -0.609 37.862 38.487 -0.028 0.000 1.071 204 N HN 1.516 nan 8.380 nan 0.000 0.555 205 G N -1.035 107.718 108.800 -0.079 0.000 2.182 205 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.248 205 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.248 205 G C -0.139 174.711 174.900 -0.083 0.000 1.042 205 G CA 0.577 45.627 45.100 -0.083 0.000 0.775 205 G HN 0.413 nan 8.290 nan 0.000 0.501 206 T N -0.920 113.554 114.554 -0.134 0.000 2.982 206 T HA 0.451 4.801 4.350 -0.000 0.000 0.321 206 T C -0.765 173.868 174.700 -0.112 0.000 1.229 206 T CA -0.648 61.416 62.100 -0.059 0.000 1.044 206 T CB 1.149 70.037 68.868 0.034 0.000 1.184 206 T HN 0.349 nan 8.240 nan 0.000 0.477 207 W N 3.396 124.773 121.300 0.128 0.000 2.388 207 W HA 0.596 5.256 4.660 -0.000 0.000 0.308 207 W C -0.304 176.206 176.519 -0.015 0.000 1.263 207 W CA -0.625 56.788 57.345 0.113 0.000 1.286 207 W CB 0.246 29.848 29.460 0.236 0.000 1.294 207 W HN 0.294 nan 8.180 nan 0.000 0.493 208 L N 2.832 124.174 121.223 0.198 0.000 2.362 208 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 208 L C 0.097 176.985 176.870 0.029 0.000 1.002 208 L CA -1.277 53.640 54.840 0.127 0.000 0.818 208 L CB 1.804 44.032 42.059 0.281 0.000 1.298 208 L HN 0.301 nan 8.230 nan 0.000 0.420 209 Q N 1.163 120.932 119.800 -0.050 0.000 2.307 209 Q HA 0.312 4.652 4.340 -0.000 0.000 0.259 209 Q C 0.396 176.326 176.000 -0.117 0.000 0.998 209 Q CA -0.062 55.674 55.803 -0.111 0.000 0.923 209 Q CB 1.610 30.272 28.738 -0.126 0.000 1.196 209 Q HN 0.859 nan 8.270 nan 0.000 0.416 210 A N 3.326 125.937 122.820 -0.347 0.000 2.044 210 A HA 0.355 4.675 4.320 -0.000 0.000 0.213 210 A C 0.683 178.155 177.584 -0.187 0.000 1.169 210 A CA 0.956 52.683 52.037 -0.516 0.000 0.724 210 A CB 0.415 18.671 19.000 -1.241 0.000 0.840 210 A HN 0.734 nan 8.150 nan 0.000 0.463 211 G N -2.065 106.638 108.800 -0.162 0.000 2.682 211 G HA2 0.498 4.458 3.960 -0.000 0.000 0.290 211 G HA3 0.498 4.458 3.960 -0.000 0.000 0.290 211 G C -1.718 173.232 174.900 0.084 0.000 1.425 211 G CA -0.304 44.785 45.100 -0.019 0.000 0.807 211 G HN 0.296 nan 8.290 nan 0.000 0.482 212 V N 0.545 120.574 119.914 0.191 0.000 2.448 212 V HA 0.358 4.478 4.120 -0.000 0.000 0.295 212 V C 0.381 176.627 176.094 0.253 0.000 1.025 212 V CA -0.746 61.660 62.300 0.175 0.000 0.859 212 V CB 1.638 33.512 31.823 0.084 0.000 0.988 212 V HN 0.620 nan 8.190 nan 0.000 0.431 213 V N 4.448 124.487 119.914 0.208 0.000 2.452 213 V HA 0.014 4.134 4.120 -0.000 0.000 0.286 213 V C 1.092 177.155 176.094 -0.052 0.000 0.995 213 V CA 1.235 63.497 62.300 -0.063 0.000 1.116 213 V CB 0.480 32.294 31.823 -0.014 0.000 0.954 213 V HN 1.088 nan 8.190 nan 0.000 0.473 214 S N 5.416 121.033 115.700 -0.137 0.000 2.860 214 S HA 0.378 4.848 4.470 -0.000 0.000 0.181 214 S C 0.142 174.877 174.600 0.225 0.000 0.763 214 S CA 0.051 58.342 58.200 0.151 0.000 0.829 214 S CB 0.441 63.781 63.200 0.233 0.000 0.793 214 S HN 0.866 nan 8.310 nan 0.000 0.614 215 W N 0.162 121.379 121.300 -0.139 0.000 3.307 215 W HA 0.702 5.362 4.660 -0.000 0.000 0.376 215 W C -0.393 176.056 176.519 -0.118 0.000 1.113 215 W CA -0.427 56.838 57.345 -0.134 0.000 1.087 215 W CB 0.274 29.654 29.460 -0.134 0.000 1.511 215 W HN 0.732 nan 8.180 nan 0.000 0.604 216 G N 0.258 109.077 108.800 0.032 0.000 2.358 216 G HA2 0.250 4.210 3.960 -0.000 0.000 0.301 216 G HA3 0.250 4.210 3.960 -0.000 0.000 0.301 216 G C -1.984 173.026 174.900 0.183 0.000 1.539 216 G CA -0.911 44.123 45.100 -0.111 0.000 0.893 216 G HN 0.748 nan 8.290 nan 0.000 0.636 220 c N 1.020 119.622 118.600 0.003 0.000 2.975 220 c HA 0.790 5.360 4.570 -0.000 0.000 0.234 220 c C -0.399 173.683 174.090 -0.013 0.000 1.666 220 c CA -0.655 55.670 56.329 -0.005 0.000 1.534 220 c CB -1.118 41.397 42.510 0.007 0.000 2.642 220 c HN 0.573 nan 8.230 nan 0.000 0.516 221 Q N 1.114 120.885 119.800 -0.048 0.000 2.852 221 Q HA 0.191 4.531 4.340 -0.000 0.000 0.250 221 Q C -3.022 172.926 176.000 -0.088 0.000 0.988 221 Q CA -0.750 55.015 55.803 -0.064 0.000 0.905 221 Q CB 1.157 29.852 28.738 -0.072 0.000 1.896 221 Q HN 0.119 nan 8.270 nan 0.000 0.464 222 P HA -0.011 nan 4.420 nan 0.000 0.264 222 P C 0.047 177.269 177.300 -0.130 0.000 1.183 222 P CA 0.383 63.432 63.100 -0.084 0.000 0.763 222 P CB 0.359 32.021 31.700 -0.064 0.000 0.807 223 N N 1.258 119.883 118.700 -0.126 0.000 2.681 223 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 223 N C -0.314 174.994 175.510 -0.338 0.000 1.133 223 N CA 0.924 53.873 53.050 -0.168 0.000 0.732 223 N CB -0.776 37.623 38.487 -0.147 0.000 1.107 223 N HN 0.563 nan 8.380 nan 0.000 0.559 224 R N -0.390 119.912 120.500 -0.330 0.000 2.738 224 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 224 R C -2.402 173.806 176.300 -0.154 0.000 1.456 224 R CA -1.154 54.612 56.100 -0.557 0.000 1.612 224 R CB 1.043 31.064 30.300 -0.464 0.000 1.286 224 R HN 0.158 nan 8.270 nan 0.000 0.660 225 P HA 0.004 nan 4.420 nan 0.000 0.270 225 P C 0.501 177.836 177.300 0.058 0.000 1.223 225 P CA 0.018 63.155 63.100 0.062 0.000 0.785 225 P CB 0.828 32.571 31.700 0.072 0.000 0.923 226 G N 2.110 110.909 108.800 -0.001 0.000 2.398 226 G HA2 0.331 4.291 3.960 -0.000 0.000 0.246 226 G HA3 0.331 4.291 3.960 -0.000 0.000 0.246 226 G C -0.113 174.663 174.900 -0.207 0.000 1.289 226 G CA -0.363 44.656 45.100 -0.134 0.000 0.869 226 G HN 0.356 nan 8.290 nan 0.000 0.543 227 I N 1.917 122.149 120.570 -0.564 0.000 2.377 227 I HA 0.378 4.548 4.170 -0.000 0.000 0.293 227 I C -0.713 175.112 176.117 -0.487 0.000 0.987 227 I CA -1.055 59.897 61.300 -0.581 0.000 1.185 227 I CB 1.032 38.247 38.000 -1.308 0.000 1.341 227 I HN 0.354 nan 8.210 nan 0.000 0.455 228 Y N 2.476 122.680 120.300 -0.159 0.000 2.524 228 Y HA 0.365 4.915 4.550 -0.000 0.000 0.344 228 Y C 0.735 176.641 175.900 0.010 0.000 1.012 228 Y CA -0.979 57.091 58.100 -0.051 0.000 1.068 228 Y CB 1.532 39.961 38.460 -0.052 0.000 1.249 228 Y HN 0.376 nan 8.280 nan 0.000 0.468 229 T N 3.138 117.815 114.554 0.205 0.000 2.752 229 T HA 0.133 4.483 4.350 -0.000 0.000 0.295 229 T C 0.240 175.054 174.700 0.191 0.000 0.923 229 T CA -0.479 61.720 62.100 0.165 0.000 1.112 229 T CB -0.186 68.739 68.868 0.094 0.000 0.884 229 T HN 0.401 nan 8.240 nan 0.000 0.525 230 R N 3.979 124.592 120.500 0.188 0.000 2.446 230 R HA 0.060 4.400 4.340 -0.000 0.000 0.325 230 R C 1.012 177.484 176.300 0.287 0.000 0.997 230 R CA -0.191 56.031 56.100 0.204 0.000 1.010 230 R CB -0.003 30.409 30.300 0.186 0.000 0.946 230 R HN 0.499 nan 8.270 nan 0.000 0.422 231 V N 3.719 123.775 119.914 0.237 0.000 2.295 231 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 231 V C 2.461 178.716 176.094 0.268 0.000 1.049 231 V CA 2.392 64.844 62.300 0.254 0.000 1.024 231 V CB -0.763 31.163 31.823 0.171 0.000 0.648 231 V HN 1.013 nan 8.190 nan 0.000 0.447 232 T N -1.619 113.081 114.554 0.243 0.000 2.721 232 T HA -0.389 3.961 4.350 -0.000 0.000 0.268 232 T C 1.831 176.609 174.700 0.129 0.000 1.038 232 T CA 2.280 64.485 62.100 0.175 0.000 1.145 232 T CB -0.836 68.121 68.868 0.148 0.000 0.858 232 T HN 0.487 nan 8.240 nan 0.000 0.459 233 Y N 1.483 121.795 120.300 0.021 0.000 2.256 233 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 233 Y C 1.210 176.913 175.900 -0.329 0.000 1.155 233 Y CA 0.969 58.959 58.100 -0.184 0.000 1.203 233 Y CB -0.229 38.057 38.460 -0.291 0.000 0.980 233 Y HN 0.354 nan 8.280 nan 0.000 0.530 234 Y N -1.579 118.896 120.300 0.292 0.000 2.660 234 Y HA 0.179 4.729 4.550 -0.000 0.000 0.254 234 Y C 1.491 177.547 175.900 0.259 0.000 1.176 234 Y CA -0.450 57.839 58.100 0.314 0.000 1.195 234 Y CB -0.167 38.507 38.460 0.356 0.000 1.190 234 Y HN -0.023 nan 8.280 nan 0.000 0.535 235 L N -0.185 121.173 121.223 0.225 0.000 2.021 235 L HA -0.311 4.029 4.340 -0.000 0.000 0.215 235 L C 1.706 178.639 176.870 0.106 0.000 1.074 235 L CA 1.622 56.516 54.840 0.089 0.000 0.760 235 L CB -0.233 41.883 42.059 0.095 0.000 0.889 235 L HN 0.229 nan 8.230 nan 0.000 0.433 236 D N -1.132 119.373 120.400 0.175 0.000 2.123 236 D HA -0.254 4.386 4.640 -0.000 0.000 0.196 236 D C 1.659 178.087 176.300 0.214 0.000 0.992 236 D CA 1.263 55.371 54.000 0.180 0.000 0.833 236 D CB -0.306 40.576 40.800 0.136 0.000 0.954 236 D HN 0.463 nan 8.370 nan 0.000 0.455 237 W N 1.290 122.694 121.300 0.174 0.000 2.381 237 W HA -0.035 4.625 4.660 -0.000 0.000 0.301 237 W C 2.070 178.693 176.519 0.174 0.000 1.205 237 W CA 0.951 58.414 57.345 0.197 0.000 1.285 237 W CB -0.366 29.313 29.460 0.366 0.000 1.133 237 W HN -0.126 nan 8.180 nan 0.000 0.521 238 I N -0.205 120.439 120.570 0.124 0.000 2.179 238 I HA -0.350 3.820 4.170 -0.000 0.000 0.242 238 I C 2.165 178.116 176.117 -0.277 0.000 1.088 238 I CA 1.344 62.547 61.300 -0.162 0.000 1.357 238 I CB -0.857 37.090 38.000 -0.089 0.000 1.051 238 I HN -0.013 nan 8.210 nan 0.000 0.409 239 H N -0.566 118.439 119.070 -0.107 0.000 2.559 239 H HA -0.110 4.446 4.556 -0.000 0.000 0.273 239 H C 1.896 177.079 175.328 -0.242 0.000 1.000 239 H CA 0.841 56.794 56.048 -0.160 0.000 1.195 239 H CB -0.434 29.277 29.762 -0.085 0.000 1.368 239 H HN 0.400 nan 8.280 nan 0.000 0.592 240 H N -0.264 118.585 119.070 -0.369 0.000 2.529 240 H HA -0.082 4.474 4.556 -0.000 0.000 0.277 240 H C 0.699 175.546 175.328 -0.803 0.000 0.999 240 H CA 1.033 56.722 56.048 -0.599 0.000 1.256 240 H CB 0.301 29.573 29.762 -0.817 0.000 1.402 240 H HN 0.302 nan 8.280 nan 0.000 0.566 241 Y N -1.009 119.116 120.300 -0.292 0.000 2.664 241 Y HA 0.199 4.749 4.550 -0.000 0.000 0.278 241 Y C 1.087 176.496 175.900 -0.818 0.000 1.130 241 Y CA -0.061 57.737 58.100 -0.503 0.000 1.260 241 Y CB 0.550 38.560 38.460 -0.749 0.000 1.369 241 Y HN -0.180 nan 8.280 nan 0.000 0.499 242 V N 4.134 123.623 119.914 -0.707 0.000 2.389 242 V HA 0.228 4.348 4.120 -0.000 0.000 0.264 242 V C -2.245 173.664 176.094 -0.308 0.000 1.049 242 V CA -2.166 59.647 62.300 -0.811 0.000 0.932 242 V CB 0.522 31.960 31.823 -0.641 0.000 1.011 242 V HN -0.030 nan 8.190 nan 0.000 0.475 243 P HA 0.023 nan 4.420 nan 0.000 0.264 243 P C -0.071 177.247 177.300 0.030 0.000 1.179 243 P CA 0.167 63.227 63.100 -0.067 0.000 0.763 243 P CB 0.437 32.157 31.700 0.034 0.000 0.806 244 K N 0.000 120.369 120.400 -0.052 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 244 K CB 0.000 32.355 32.500 -0.241 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543