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 1dki_1_B DATA FIRST_RESID 1 DATA SEQUENCE QPVVKSLLDS KGIHYNQGNP YNLLTPVIEK VKPGEQSFVG QHAATGSVAT DATA SEQUENCE ATAQIMKYHN YPNKGLKDYT YTLSSNNPYF NHPKNLFAAI STRQYNWNNI DATA SEQUENCE LPTYSGRESN VQKMAISELM ADVGISVDMD YGPSSGSAGS SRVQRALKEN DATA SEQUENCE FGYNQSVHQI NRGDFSKQDW EAQIDKELSQ NQPVYYQGVG KVGGHAFVID DATA SEQUENCE GADGRNFYHV NWGWGGVSDG FFRLDALNPX XXXXXXXXXX FNGYQSAVVG DATA SEQUENCE IKP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 2 P HA 0.131 nan 4.420 nan 0.000 0.268 2 P C -0.976 176.296 177.300 -0.047 0.000 1.205 2 P CA -0.301 62.780 63.100 -0.031 0.000 0.771 2 P CB 0.584 32.275 31.700 -0.015 0.000 0.858 3 V N 4.325 124.214 119.914 -0.042 0.000 2.407 3 V HA 0.264 4.383 4.120 -0.002 0.000 0.278 3 V C 0.015 176.097 176.094 -0.020 0.000 1.037 3 V CA -0.271 62.004 62.300 -0.043 0.000 0.900 3 V CB 1.592 33.383 31.823 -0.053 0.000 0.983 3 V HN 0.229 nan 8.190 nan 0.000 0.459 4 V N 5.776 125.690 119.914 -0.001 0.000 2.482 4 V HA 0.361 4.480 4.120 -0.002 0.000 0.295 4 V C -0.001 176.104 176.094 0.019 0.000 1.026 4 V CA -1.230 61.072 62.300 0.004 0.000 0.856 4 V CB 1.746 33.570 31.823 0.002 0.000 1.001 4 V HN 0.814 nan 8.190 nan 0.000 0.424 5 K N 2.038 122.437 120.400 -0.002 0.000 2.401 5 K HA 0.192 4.511 4.320 -0.002 0.000 0.278 5 K C 0.730 177.279 176.600 -0.085 0.000 1.018 5 K CA 0.121 56.397 56.287 -0.018 0.000 0.981 5 K CB 0.581 33.068 32.500 -0.023 0.000 0.933 5 K HN 0.701 nan 8.250 nan 0.000 0.477 6 S N 3.545 119.122 115.700 -0.204 0.000 3.361 6 S HA -0.110 4.359 4.470 -0.002 0.000 0.396 6 S C 1.308 175.786 174.600 -0.203 0.000 1.165 6 S CA -0.234 57.757 58.200 -0.348 0.000 1.192 6 S CB -0.228 62.511 63.200 -0.768 0.000 0.843 6 S HN 0.525 nan 8.310 nan 0.000 0.528 7 L N 5.505 126.611 121.223 -0.194 0.000 2.017 7 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 7 L C 2.385 179.160 176.870 -0.158 0.000 1.073 7 L CA 1.396 56.111 54.840 -0.208 0.000 0.745 7 L CB -0.479 41.299 42.059 -0.468 0.000 0.894 7 L HN 0.671 nan 8.230 nan 0.000 0.432 8 L N -0.533 120.552 121.223 -0.229 0.000 2.046 8 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 8 L C 2.187 178.958 176.870 -0.165 0.000 1.077 8 L CA 1.059 55.791 54.840 -0.181 0.000 0.747 8 L CB -0.642 41.269 42.059 -0.247 0.000 0.896 8 L HN 0.276 nan 8.230 nan 0.000 0.432 9 D N -0.359 119.951 120.400 -0.150 0.000 2.178 9 D HA -0.157 4.482 4.640 -0.002 0.000 0.201 9 D C 2.363 178.657 176.300 -0.010 0.000 0.980 9 D CA 1.559 55.523 54.000 -0.059 0.000 0.842 9 D CB -0.037 40.724 40.800 -0.066 0.000 0.948 9 D HN 0.309 nan 8.370 nan 0.000 0.472 10 S N -0.362 115.325 115.700 -0.021 0.000 2.474 10 S HA -0.058 4.411 4.470 -0.002 0.000 0.235 10 S C 1.427 176.038 174.600 0.018 0.000 0.997 10 S CA 0.647 58.852 58.200 0.008 0.000 0.949 10 S CB 0.001 63.213 63.200 0.020 0.000 0.766 10 S HN 0.155 nan 8.310 nan 0.000 0.517 11 K N 0.218 120.628 120.400 0.017 0.000 2.374 11 K HA 0.299 4.618 4.320 -0.002 0.000 0.202 11 K C 0.865 177.465 176.600 0.001 0.000 1.040 11 K CA 0.307 56.593 56.287 -0.003 0.000 1.085 11 K CB 0.571 33.057 32.500 -0.024 0.000 0.873 11 K HN 0.452 nan 8.250 nan 0.000 0.539 12 G N 2.540 111.350 108.800 0.016 0.000 2.221 12 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.265 12 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.265 12 G C -0.017 174.882 174.900 -0.002 0.000 1.041 12 G CA -0.080 45.082 45.100 0.103 0.000 0.807 12 G HN 0.273 nan 8.290 nan 0.000 0.502 13 I N 0.764 121.149 120.570 -0.309 0.000 2.337 13 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 13 I C 0.210 175.874 176.117 -0.755 0.000 1.046 13 I CA -0.535 60.516 61.300 -0.416 0.000 1.324 13 I CB 0.716 38.478 38.000 -0.397 0.000 1.409 13 I HN 0.209 nan 8.210 nan 0.000 0.494 14 H N 5.372 124.440 119.070 -0.004 0.000 2.852 14 H HA 0.365 4.920 4.556 -0.002 0.000 0.274 14 H C -1.091 174.391 175.328 0.256 0.000 1.321 14 H CA -0.430 55.670 56.048 0.085 0.000 1.582 14 H CB 0.481 30.325 29.762 0.135 0.000 1.699 14 H HN 0.445 nan 8.280 nan 0.000 0.546 15 Y N 1.117 121.404 120.300 -0.021 0.000 2.392 15 Y HA 0.296 4.845 4.550 -0.001 0.000 0.323 15 Y C 0.721 176.273 175.900 -0.580 0.000 1.291 15 Y CA -0.854 57.005 58.100 -0.401 0.000 1.345 15 Y CB 1.267 39.500 38.460 -0.378 0.000 1.320 15 Y HN 0.485 nan 8.280 nan 0.000 0.518 16 N N -0.663 117.379 118.700 -1.097 0.000 3.229 16 N HA 0.172 4.911 4.740 -0.002 0.000 0.315 16 N C -0.478 174.696 175.510 -0.560 0.000 1.520 16 N CA -0.399 52.322 53.050 -0.550 0.000 0.769 16 N CB 1.907 40.343 38.487 -0.084 0.000 1.766 16 N HN 0.621 nan 8.380 nan 0.000 0.618 17 Q N -0.773 118.818 119.800 -0.348 0.000 2.317 17 Q HA 0.297 4.636 4.340 -0.002 0.000 0.220 17 Q C 0.690 176.713 176.000 0.038 0.000 0.873 17 Q CA -0.111 55.549 55.803 -0.239 0.000 0.936 17 Q CB 1.140 29.593 28.738 -0.474 0.000 1.105 17 Q HN 0.610 nan 8.270 nan 0.000 0.520 18 G N 0.941 109.839 108.800 0.163 0.000 2.849 18 G HA2 0.061 4.020 3.960 -0.002 0.000 0.174 18 G HA3 0.061 4.020 3.960 -0.002 0.000 0.174 18 G C -0.326 174.693 174.900 0.199 0.000 1.370 18 G CA -0.476 44.745 45.100 0.202 0.000 1.040 18 G HN 0.102 nan 8.290 nan 0.000 0.582 19 N N 1.282 120.063 118.700 0.135 0.000 2.492 19 N HA 0.108 4.847 4.740 -0.002 0.000 0.260 19 N C -1.549 173.937 175.510 -0.040 0.000 1.215 19 N CA -0.979 52.086 53.050 0.025 0.000 0.923 19 N CB 1.833 40.338 38.487 0.030 0.000 1.092 19 N HN 0.086 nan 8.380 nan 0.000 0.448 20 P HA 0.047 nan 4.420 nan 0.000 0.261 20 P C 0.470 177.473 177.300 -0.495 0.000 1.268 20 P CA 0.349 63.205 63.100 -0.408 0.000 0.833 20 P CB -0.030 31.377 31.700 -0.488 0.000 1.231 21 Y N 2.358 122.489 120.300 -0.281 0.000 2.256 21 Y HA -0.162 4.387 4.550 -0.002 0.000 0.288 21 Y C 2.060 177.834 175.900 -0.210 0.000 1.155 21 Y CA 1.484 59.403 58.100 -0.302 0.000 1.203 21 Y CB -1.028 37.282 38.460 -0.250 0.000 0.980 21 Y HN 0.147 nan 8.280 nan 0.000 0.530 22 N N 0.262 118.953 118.700 -0.015 0.000 2.251 22 N HA 0.007 4.746 4.740 -0.002 0.000 0.217 22 N C 0.792 176.159 175.510 -0.239 0.000 1.124 22 N CA 0.181 53.206 53.050 -0.042 0.000 0.843 22 N CB -0.789 37.737 38.487 0.066 0.000 1.024 22 N HN 0.383 nan 8.380 nan 0.000 0.501 23 L N -0.346 120.672 121.223 -0.342 0.000 2.349 23 L HA -0.000 4.339 4.340 -0.002 0.000 0.220 23 L C 1.416 177.866 176.870 -0.699 0.000 1.130 23 L CA 1.029 55.509 54.840 -0.599 0.000 0.791 23 L CB -0.111 41.736 42.059 -0.352 0.000 0.918 23 L HN 0.219 nan 8.230 nan 0.000 0.444 24 L N -1.278 119.729 121.223 -0.359 0.000 2.906 24 L HA 0.133 4.472 4.340 -0.002 0.000 0.255 24 L C 1.062 177.875 176.870 -0.096 0.000 1.166 24 L CA -0.305 54.424 54.840 -0.185 0.000 0.977 24 L CB 0.162 42.157 42.059 -0.106 0.000 1.313 24 L HN 0.220 nan 8.230 nan 0.000 0.549 25 T N -2.471 112.021 114.554 -0.103 0.000 2.766 25 T HA 0.298 4.647 4.350 -0.002 0.000 0.295 25 T C -2.467 172.191 174.700 -0.069 0.000 1.024 25 T CA -1.503 60.480 62.100 -0.196 0.000 1.018 25 T CB 0.595 69.335 68.868 -0.214 0.000 1.002 25 T HN -0.199 nan 8.240 nan 0.000 0.532 26 P HA 0.216 nan 4.420 nan 0.000 0.266 26 P C -0.694 176.702 177.300 0.161 0.000 1.195 26 P CA -0.408 62.655 63.100 -0.063 0.000 0.768 26 P CB 0.361 31.884 31.700 -0.295 0.000 0.838 27 V N 5.559 125.556 119.914 0.138 0.000 2.461 27 V HA 0.117 4.236 4.120 -0.002 0.000 0.275 27 V C 0.867 176.978 176.094 0.029 0.000 1.047 27 V CA -0.294 61.990 62.300 -0.027 0.000 0.955 27 V CB 0.240 31.962 31.823 -0.170 0.000 0.988 27 V HN 0.424 nan 8.190 nan 0.000 0.471 28 I N 4.703 125.197 120.570 -0.126 0.000 2.683 28 I HA 0.004 4.173 4.170 -0.002 0.000 0.286 28 I C 1.239 177.171 176.117 -0.308 0.000 1.175 28 I CA 0.597 61.649 61.300 -0.414 0.000 1.429 28 I CB 0.455 38.323 38.000 -0.220 0.000 1.371 28 I HN 0.764 nan 8.210 nan 0.000 0.569 29 E N 4.957 124.893 120.200 -0.440 0.000 2.389 29 E HA 0.132 4.481 4.350 -0.002 0.000 0.199 29 E C -0.181 176.346 176.600 -0.122 0.000 0.978 29 E CA 0.352 56.630 56.400 -0.204 0.000 0.912 29 E CB 0.544 30.153 29.700 -0.151 0.000 0.907 29 E HN 0.533 nan 8.360 nan 0.000 0.494 30 K N 0.588 120.918 120.400 -0.117 0.000 2.443 30 K HA 0.467 4.786 4.320 -0.002 0.000 0.251 30 K C -1.078 175.559 176.600 0.062 0.000 0.972 30 K CA -0.748 55.519 56.287 -0.033 0.000 0.833 30 K CB 3.099 35.561 32.500 -0.062 0.000 1.317 30 K HN -0.215 nan 8.250 nan 0.000 0.441 31 V N 1.896 121.843 119.914 0.055 0.000 2.481 31 V HA 0.224 4.343 4.120 -0.002 0.000 0.286 31 V C -0.033 176.084 176.094 0.038 0.000 1.042 31 V CA -0.653 61.714 62.300 0.111 0.000 0.928 31 V CB 1.242 33.113 31.823 0.080 0.000 0.986 31 V HN 0.620 nan 8.190 nan 0.000 0.462 32 K N 5.674 126.108 120.400 0.056 0.000 2.297 32 K HA 0.326 4.645 4.320 -0.002 0.000 0.286 32 K C -2.508 174.099 176.600 0.012 0.000 1.053 32 K CA -1.621 54.623 56.287 -0.071 0.000 0.940 32 K CB 0.931 33.359 32.500 -0.120 0.000 1.019 32 K HN 0.367 nan 8.250 nan 0.000 0.475 33 P HA -0.041 nan 4.420 nan 0.000 0.261 33 P C 0.166 177.482 177.300 0.027 0.000 1.183 33 P CA 1.107 64.213 63.100 0.010 0.000 0.761 33 P CB 0.600 32.298 31.700 -0.003 0.000 0.785 34 G N 1.708 110.530 108.800 0.038 0.000 2.175 34 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 34 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 34 G C 0.056 174.999 174.900 0.071 0.000 0.982 34 G CA 0.006 45.133 45.100 0.045 0.000 0.641 34 G HN 0.610 nan 8.290 nan 0.000 0.527 35 E N 0.044 120.304 120.200 0.100 0.000 2.299 35 E HA 0.567 4.916 4.350 -0.002 0.000 0.265 35 E C 0.242 176.940 176.600 0.163 0.000 0.911 35 E CA -0.781 55.715 56.400 0.160 0.000 0.789 35 E CB 1.015 30.853 29.700 0.229 0.000 1.246 35 E HN 0.342 nan 8.360 nan 0.000 0.427 36 Q N 0.562 120.465 119.800 0.172 0.000 2.443 36 Q HA 0.133 4.472 4.340 -0.002 0.000 0.232 36 Q C -0.381 175.661 176.000 0.070 0.000 1.026 36 Q CA -0.041 55.794 55.803 0.052 0.000 0.924 36 Q CB 1.157 29.853 28.738 -0.070 0.000 1.256 36 Q HN 0.366 nan 8.270 nan 0.000 0.519 37 S N 0.230 115.901 115.700 -0.049 0.000 2.548 37 S HA 0.196 4.665 4.470 -0.002 0.000 0.277 37 S C -0.472 173.999 174.600 -0.215 0.000 1.315 37 S CA -0.325 57.869 58.200 -0.010 0.000 1.050 37 S CB 0.142 63.324 63.200 -0.030 0.000 0.918 37 S HN 0.478 nan 8.310 nan 0.000 0.497 38 F N 3.324 123.279 119.950 0.008 0.000 2.735 38 F HA 0.311 4.836 4.527 -0.002 0.000 0.308 38 F C 0.266 176.037 175.800 -0.049 0.000 1.112 38 F CA -0.447 57.540 58.000 -0.023 0.000 1.235 38 F CB 0.301 39.270 39.000 -0.051 0.000 1.027 38 F HN 0.265 nan 8.300 nan 0.000 0.528 39 V N 1.100 121.060 119.914 0.078 0.000 2.617 39 V HA 0.286 4.405 4.120 -0.002 0.000 0.304 39 V C 1.302 177.384 176.094 -0.020 0.000 1.040 39 V CA 1.373 63.679 62.300 0.010 0.000 1.149 39 V CB 0.230 32.050 31.823 -0.005 0.000 0.914 39 V HN 0.713 nan 8.190 nan 0.000 0.487 40 G N 3.374 112.143 108.800 -0.052 0.000 2.217 40 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.246 40 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.246 40 G C 0.152 174.992 174.900 -0.100 0.000 0.990 40 G CA 0.128 45.184 45.100 -0.074 0.000 0.627 40 G HN 0.648 nan 8.290 nan 0.000 0.522 41 Q N 0.510 120.281 119.800 -0.049 0.000 2.227 41 Q HA 0.438 4.777 4.340 -0.002 0.000 0.245 41 Q C -0.168 175.789 176.000 -0.071 0.000 0.926 41 Q CA -0.810 54.985 55.803 -0.013 0.000 0.895 41 Q CB 0.923 29.736 28.738 0.124 0.000 1.230 41 Q HN 0.491 nan 8.270 nan 0.000 0.450 42 H N 0.331 119.435 119.070 0.056 0.000 2.732 42 H HA 0.194 4.749 4.556 -0.002 0.000 0.351 42 H C -0.172 175.193 175.328 0.061 0.000 1.090 42 H CA -0.048 56.025 56.048 0.042 0.000 1.431 42 H CB 1.000 30.774 29.762 0.021 0.000 1.447 42 H HN 0.705 nan 8.280 nan 0.000 0.582 43 A N 2.402 125.328 122.820 0.177 0.000 2.406 43 A HA 0.443 4.762 4.320 -0.002 0.000 0.243 43 A C 0.481 178.192 177.584 0.211 0.000 1.082 43 A CA -0.022 52.124 52.037 0.182 0.000 0.786 43 A CB 0.046 19.233 19.000 0.312 0.000 1.029 43 A HN 0.846 nan 8.150 nan 0.000 0.495 44 A N 0.615 123.549 122.820 0.189 0.000 2.483 44 A HA 0.393 4.712 4.320 -0.002 0.000 0.238 44 A C 1.592 179.313 177.584 0.229 0.000 1.070 44 A CA 0.488 52.627 52.037 0.170 0.000 0.770 44 A CB -0.371 18.709 19.000 0.135 0.000 1.008 44 A HN 1.631 nan 8.150 nan 0.000 0.497 45 T N -0.192 114.445 114.554 0.139 0.000 2.915 45 T HA 0.372 4.721 4.350 -0.002 0.000 0.269 45 T C 1.102 175.850 174.700 0.080 0.000 1.071 45 T CA 0.977 63.168 62.100 0.153 0.000 1.132 45 T CB -0.794 68.098 68.868 0.040 0.000 0.878 45 T HN 2.626 nan 8.240 nan 0.000 0.479 46 G N 0.755 109.559 108.800 0.007 0.000 3.055 46 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.686 46 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.686 46 G C 0.540 175.404 174.900 -0.061 0.000 1.087 46 G CA 0.174 45.256 45.100 -0.029 0.000 0.779 46 G HN 0.891 nan 8.290 nan 0.000 0.599 47 S N 0.331 116.014 115.700 -0.028 0.000 2.400 47 S HA -0.121 4.348 4.470 -0.002 0.000 0.232 47 S C 2.360 176.964 174.600 0.007 0.000 1.025 47 S CA 2.209 60.391 58.200 -0.030 0.000 0.993 47 S CB -0.078 63.190 63.200 0.114 0.000 0.808 47 S HN 1.389 nan 8.310 nan 0.000 0.478 48 V N 2.265 122.197 119.914 0.030 0.000 2.358 48 V HA -0.067 4.052 4.120 -0.002 0.000 0.246 48 V C 3.126 179.263 176.094 0.072 0.000 1.047 48 V CA 1.642 64.007 62.300 0.109 0.000 1.035 48 V CB -1.416 30.436 31.823 0.048 0.000 0.658 48 V HN 0.681 nan 8.190 nan 0.000 0.452 49 A N -0.557 122.259 122.820 -0.006 0.000 1.897 49 A HA -0.170 4.149 4.320 -0.002 0.000 0.215 49 A C 2.385 179.965 177.584 -0.006 0.000 1.181 49 A CA 2.222 54.248 52.037 -0.018 0.000 0.620 49 A CB -0.837 18.158 19.000 -0.010 0.000 0.821 49 A HN 0.475 nan 8.150 nan 0.000 0.443 50 T N 0.182 114.717 114.554 -0.032 0.000 2.821 50 T HA 0.040 4.389 4.350 -0.002 0.000 0.267 50 T C 2.198 176.901 174.700 0.005 0.000 1.046 50 T CA 1.375 63.450 62.100 -0.042 0.000 1.139 50 T CB -0.332 68.431 68.868 -0.175 0.000 0.871 50 T HN 0.562 nan 8.240 nan 0.000 0.454 51 A N 1.352 124.178 122.820 0.010 0.000 1.873 51 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 51 A C 2.559 180.187 177.584 0.073 0.000 1.186 51 A CA 1.991 54.042 52.037 0.023 0.000 0.616 51 A CB -1.258 17.733 19.000 -0.015 0.000 0.823 51 A HN 0.447 nan 8.150 nan 0.000 0.442 52 T N 0.486 115.100 114.554 0.101 0.000 2.720 52 T HA -0.065 4.284 4.350 -0.002 0.000 0.268 52 T C 2.183 176.857 174.700 -0.042 0.000 1.037 52 T CA 1.669 63.763 62.100 -0.011 0.000 1.144 52 T CB -0.463 68.332 68.868 -0.122 0.000 0.864 52 T HN 0.594 nan 8.240 nan 0.000 0.444 53 A N 1.309 124.140 122.820 0.018 0.000 1.902 53 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 53 A C 2.305 180.004 177.584 0.192 0.000 1.181 53 A CA 1.436 53.547 52.037 0.123 0.000 0.623 53 A CB -0.604 18.518 19.000 0.203 0.000 0.818 53 A HN 0.538 nan 8.150 nan 0.000 0.443 54 Q N -0.620 119.223 119.800 0.072 0.000 2.084 54 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 54 Q C 2.047 177.990 176.000 -0.095 0.000 0.978 54 Q CA 1.501 57.191 55.803 -0.188 0.000 0.844 54 Q CB -0.298 28.294 28.738 -0.243 0.000 0.898 54 Q HN 0.744 nan 8.270 nan 0.000 0.426 55 I N 0.223 120.772 120.570 -0.036 0.000 2.252 55 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 55 I C 2.304 178.490 176.117 0.115 0.000 1.102 55 I CA 1.074 62.382 61.300 0.013 0.000 1.385 55 I CB -0.146 37.859 38.000 0.009 0.000 1.064 55 I HN 0.276 nan 8.210 nan 0.000 0.414 56 M N 0.158 119.792 119.600 0.057 0.000 2.159 56 M HA -0.207 4.272 4.480 -0.002 0.000 0.263 56 M C 2.260 178.522 176.300 -0.064 0.000 1.063 56 M CA 1.524 56.870 55.300 0.077 0.000 1.110 56 M CB -0.286 32.328 32.600 0.023 0.000 1.374 56 M HN -0.004 nan 8.290 nan 0.000 0.411 57 K N 0.193 120.625 120.400 0.054 0.000 2.155 57 K HA -0.169 4.150 4.320 -0.002 0.000 0.203 57 K C 1.690 178.219 176.600 -0.119 0.000 1.052 57 K CA 1.357 57.676 56.287 0.053 0.000 0.948 57 K CB -0.639 32.005 32.500 0.240 0.000 0.728 57 K HN 0.346 nan 8.250 nan 0.000 0.448 58 Y N 0.217 120.381 120.300 -0.227 0.000 2.333 58 Y HA -0.182 4.367 4.550 -0.002 0.000 0.290 58 Y C 1.447 177.094 175.900 -0.423 0.000 1.144 58 Y CA 1.894 59.795 58.100 -0.331 0.000 1.228 58 Y CB 0.065 38.279 38.460 -0.409 0.000 0.985 58 Y HN 0.281 nan 8.280 nan 0.000 0.542 59 H N -0.852 118.097 119.070 -0.202 0.000 2.648 59 H HA 0.145 4.700 4.556 -0.002 0.000 0.265 59 H C 0.217 175.287 175.328 -0.429 0.000 0.961 59 H CA 0.572 56.464 56.048 -0.261 0.000 1.185 59 H CB 0.044 29.785 29.762 -0.035 0.000 1.449 59 H HN 0.237 nan 8.280 nan 0.000 0.523 60 N N 0.592 118.913 118.700 -0.631 0.000 2.705 60 N HA -0.267 4.472 4.740 -0.002 0.000 0.255 60 N C -1.048 173.670 175.510 -1.319 0.000 1.008 60 N CA 0.865 53.141 53.050 -1.289 0.000 0.742 60 N CB -1.626 36.527 38.487 -0.558 0.000 0.906 60 N HN 0.453 nan 8.380 nan 0.000 0.541 61 Y N -0.378 119.199 120.300 -1.205 0.000 2.534 61 Y HA 0.541 5.090 4.550 -0.001 0.000 0.345 61 Y C -2.494 173.394 175.900 -0.020 0.000 1.031 61 Y CA -1.699 56.112 58.100 -0.483 0.000 1.022 61 Y CB 2.105 40.282 38.460 -0.472 0.000 1.292 61 Y HN -0.070 nan 8.280 nan 0.000 0.459 62 P HA 0.313 nan 4.420 nan 0.000 0.281 62 P C -0.981 176.340 177.300 0.035 0.000 1.281 62 P CA -0.123 62.363 63.100 -1.024 0.000 0.811 62 P CB 1.914 33.173 31.700 -0.736 0.000 1.154 63 N N -1.067 117.610 118.700 -0.038 0.000 2.368 63 N HA 0.027 4.766 4.740 -0.002 0.000 0.176 63 N C 0.380 176.026 175.510 0.227 0.000 1.021 63 N CA 0.880 54.086 53.050 0.260 0.000 0.888 63 N CB 0.161 38.757 38.487 0.183 0.000 0.995 63 N HN 0.270 nan 8.380 nan 0.000 0.437 64 K N 0.334 120.812 120.400 0.130 0.000 2.443 64 K HA 0.371 4.690 4.320 -0.002 0.000 0.252 64 K C -0.612 176.083 176.600 0.159 0.000 0.933 64 K CA -0.618 55.736 56.287 0.110 0.000 0.792 64 K CB 2.247 34.778 32.500 0.050 0.000 1.185 64 K HN 0.033 nan 8.250 nan 0.000 0.425 65 G N 2.070 110.985 108.800 0.192 0.000 2.503 65 G HA2 0.222 4.181 3.960 -0.002 0.000 0.257 65 G HA3 0.222 4.181 3.960 -0.002 0.000 0.257 65 G C 0.760 175.694 174.900 0.057 0.000 1.214 65 G CA -0.357 44.876 45.100 0.221 0.000 0.839 65 G HN 0.538 nan 8.290 nan 0.000 0.559 66 L N -0.363 120.863 121.223 0.005 0.000 2.269 66 L HA 0.316 4.655 4.340 -0.002 0.000 0.200 66 L C 0.735 177.589 176.870 -0.026 0.000 1.069 66 L CA 0.784 55.621 54.840 -0.005 0.000 0.804 66 L CB 0.041 42.106 42.059 0.010 0.000 0.987 66 L HN 0.267 nan 8.230 nan 0.000 0.468 67 K N -0.414 119.944 120.400 -0.070 0.000 2.464 67 K HA 0.301 4.620 4.320 -0.002 0.000 0.253 67 K C -1.295 175.270 176.600 -0.059 0.000 0.933 67 K CA -0.638 55.626 56.287 -0.040 0.000 0.801 67 K CB 1.836 34.331 32.500 -0.010 0.000 1.271 67 K HN -0.198 nan 8.250 nan 0.000 0.430 68 D N 0.684 121.078 120.400 -0.011 0.000 2.363 68 D HA 0.111 4.750 4.640 -0.002 0.000 0.240 68 D C -0.744 175.593 176.300 0.062 0.000 1.236 68 D CA 0.407 54.383 54.000 -0.040 0.000 0.927 68 D CB 0.334 41.175 40.800 0.068 0.000 1.150 68 D HN 0.311 nan 8.370 nan 0.000 0.458 69 Y N -0.989 119.228 120.300 -0.139 0.000 2.513 69 Y HA 0.378 4.928 4.550 -0.001 0.000 0.340 69 Y C -0.848 175.115 175.900 0.105 0.000 1.055 69 Y CA -0.451 57.640 58.100 -0.013 0.000 1.020 69 Y CB 2.232 40.660 38.460 -0.054 0.000 1.301 69 Y HN 0.277 nan 8.280 nan 0.000 0.453 70 T N 5.163 119.607 114.554 -0.183 0.000 2.916 70 T HA 0.705 5.054 4.350 -0.002 0.000 0.305 70 T C -2.001 172.699 174.700 -0.000 0.000 1.119 70 T CA -0.318 61.843 62.100 0.101 0.000 1.008 70 T CB 0.852 69.836 68.868 0.193 0.000 1.129 70 T HN 0.694 nan 8.240 nan 0.000 0.480 71 Y N -0.713 119.573 120.300 -0.024 0.000 2.656 71 Y HA 0.714 5.263 4.550 -0.001 0.000 0.334 71 Y C -0.943 174.982 175.900 0.041 0.000 1.179 71 Y CA -1.154 56.941 58.100 -0.008 0.000 1.050 71 Y CB 0.953 39.468 38.460 0.092 0.000 1.308 71 Y HN 0.468 nan 8.280 nan 0.000 0.456 72 T N 3.592 118.142 114.554 -0.005 0.000 2.795 72 T HA 0.376 4.725 4.350 -0.002 0.000 0.282 72 T C -0.626 174.056 174.700 -0.030 0.000 0.980 72 T CA -0.497 61.555 62.100 -0.080 0.000 1.012 72 T CB 1.100 69.972 68.868 0.006 0.000 0.936 72 T HN 0.674 nan 8.240 nan 0.000 0.457 73 L N 3.443 124.607 121.223 -0.099 0.000 2.485 73 L HA 0.234 4.574 4.340 -0.002 0.000 0.275 73 L C 0.862 177.812 176.870 0.134 0.000 1.207 73 L CA 0.388 55.258 54.840 0.050 0.000 0.855 73 L CB 0.734 42.807 42.059 0.024 0.000 1.114 73 L HN 0.713 nan 8.230 nan 0.000 0.485 74 S N 1.868 117.662 115.700 0.157 0.000 2.593 74 S HA -0.047 4.422 4.470 -0.002 0.000 0.300 74 S C 1.475 176.053 174.600 -0.036 0.000 1.267 74 S CA 0.244 58.493 58.200 0.081 0.000 1.065 74 S CB 0.298 63.558 63.200 0.100 0.000 0.807 74 S HN 0.880 nan 8.310 nan 0.000 0.499 75 S N 3.942 119.533 115.700 -0.181 0.000 2.442 75 S HA -0.129 4.340 4.470 -0.002 0.000 0.236 75 S C 1.152 175.503 174.600 -0.417 0.000 1.007 75 S CA 1.352 59.258 58.200 -0.490 0.000 0.965 75 S CB -0.639 62.404 63.200 -0.262 0.000 0.773 75 S HN 0.883 nan 8.310 nan 0.000 0.504 76 N N 1.664 120.285 118.700 -0.133 0.000 2.398 76 N HA 0.077 4.816 4.740 -0.002 0.000 0.188 76 N C 0.082 175.634 175.510 0.069 0.000 1.122 76 N CA -0.175 52.857 53.050 -0.030 0.000 0.866 76 N CB -0.071 38.414 38.487 -0.004 0.000 0.970 76 N HN 0.320 nan 8.380 nan 0.000 0.462 77 N N 2.462 121.269 118.700 0.179 0.000 2.438 77 N HA 0.004 4.743 4.740 -0.002 0.000 0.267 77 N C -1.745 173.928 175.510 0.273 0.000 1.222 77 N CA -1.113 52.118 53.050 0.302 0.000 0.930 77 N CB 1.041 39.812 38.487 0.473 0.000 1.083 77 N HN 0.153 nan 8.380 nan 0.000 0.476 78 P HA -0.003 nan 4.420 nan 0.000 0.249 78 P C 0.179 177.287 177.300 -0.321 0.000 1.229 78 P CA 0.664 63.640 63.100 -0.206 0.000 0.788 78 P CB -0.001 31.471 31.700 -0.380 0.000 1.072 79 Y N -1.357 118.979 120.300 0.060 0.000 2.500 79 Y HA 0.249 4.798 4.550 -0.002 0.000 0.270 79 Y C 0.881 176.434 175.900 -0.578 0.000 1.134 79 Y CA -0.128 57.841 58.100 -0.219 0.000 1.293 79 Y CB 0.036 38.340 38.460 -0.259 0.000 1.063 79 Y HN -0.212 nan 8.280 nan 0.000 0.534 80 F N -0.448 119.520 119.950 0.031 0.000 2.603 80 F HA 0.345 4.871 4.527 -0.002 0.000 0.317 80 F C -0.100 175.473 175.800 -0.379 0.000 1.066 80 F CA -1.664 56.267 58.000 -0.115 0.000 0.941 80 F CB 0.901 39.847 39.000 -0.089 0.000 1.291 80 F HN -0.252 nan 8.300 nan 0.000 0.472 81 N N 0.895 119.536 118.700 -0.099 0.000 2.525 81 N HA 0.148 4.887 4.740 -0.002 0.000 0.271 81 N C -0.844 174.483 175.510 -0.304 0.000 1.194 81 N CA -0.069 52.879 53.050 -0.170 0.000 0.964 81 N CB 0.543 39.007 38.487 -0.038 0.000 1.126 81 N HN 0.519 nan 8.380 nan 0.000 0.452 82 H N 0.635 119.752 119.070 0.079 0.000 2.573 82 H HA 0.415 4.970 4.556 -0.002 0.000 0.351 82 H C -1.594 173.754 175.328 0.034 0.000 1.163 82 H CA -1.136 54.946 56.048 0.057 0.000 1.205 82 H CB 1.050 30.843 29.762 0.051 0.000 1.605 82 H HN 0.466 nan 8.280 nan 0.000 0.525 83 P HA 0.283 nan 4.420 nan 0.000 0.278 83 P C -0.806 176.550 177.300 0.093 0.000 1.238 83 P CA -0.647 62.544 63.100 0.151 0.000 0.794 83 P CB 1.512 33.256 31.700 0.074 0.000 0.955 84 K N 1.977 122.435 120.400 0.096 0.000 2.502 84 K HA 0.305 4.624 4.320 -0.002 0.000 0.254 84 K C -0.839 175.712 176.600 -0.081 0.000 0.947 84 K CA -0.527 55.757 56.287 -0.006 0.000 0.834 84 K CB 0.690 33.167 32.500 -0.038 0.000 1.112 84 K HN 0.411 nan 8.250 nan 0.000 0.427 85 N N 5.145 123.787 118.700 -0.095 0.000 2.400 85 N HA 0.384 5.123 4.740 -0.002 0.000 0.288 85 N C -1.354 174.064 175.510 -0.154 0.000 1.024 85 N CA -0.395 52.572 53.050 -0.138 0.000 0.894 85 N CB 0.804 39.247 38.487 -0.074 0.000 1.173 85 N HN 0.416 nan 8.380 nan 0.000 0.487 86 L N 3.400 124.461 121.223 -0.271 0.000 2.334 86 L HA 0.611 4.950 4.340 -0.002 0.000 0.276 86 L C -0.609 176.329 176.870 0.113 0.000 1.014 86 L CA -0.693 54.066 54.840 -0.134 0.000 0.815 86 L CB 1.205 43.107 42.059 -0.261 0.000 1.268 86 L HN 0.448 nan 8.230 nan 0.000 0.428 87 F N 1.959 121.922 119.950 0.022 0.000 2.581 87 F HA 0.827 5.354 4.527 -0.001 0.000 0.311 87 F C -1.035 174.827 175.800 0.105 0.000 1.113 87 F CA -0.764 57.279 58.000 0.071 0.000 0.935 87 F CB 1.702 40.713 39.000 0.018 0.000 1.232 87 F HN 0.507 nan 8.300 nan 0.000 0.445 88 A N 4.136 126.503 122.820 -0.754 0.000 2.332 88 A HA 0.728 5.047 4.320 -0.002 0.000 0.300 88 A C -0.611 176.413 177.584 -0.933 0.000 1.153 88 A CA -0.281 51.394 52.037 -0.603 0.000 0.764 88 A CB 0.801 19.710 19.000 -0.153 0.000 1.174 88 A HN 1.414 nan 8.150 nan 0.000 0.467 89 A N 3.266 125.645 122.820 -0.736 0.000 3.074 89 A HA 0.385 4.704 4.320 -0.002 0.000 0.251 89 A C 0.933 178.409 177.584 -0.181 0.000 1.695 89 A CA -0.176 51.638 52.037 -0.371 0.000 1.343 89 A CB -1.129 17.848 19.000 -0.038 0.000 1.078 89 A HN 0.819 nan 8.150 nan 0.000 0.644 90 I N 0.472 120.934 120.570 -0.179 0.000 2.454 90 I HA -0.251 3.918 4.170 -0.002 0.000 0.254 90 I C 2.665 178.739 176.117 -0.072 0.000 1.156 90 I CA 1.619 62.865 61.300 -0.090 0.000 1.433 90 I CB -0.085 37.828 38.000 -0.145 0.000 1.082 90 I HN 0.670 nan 8.210 nan 0.000 0.432 91 S N -0.176 115.487 115.700 -0.062 0.000 2.447 91 S HA -0.143 4.326 4.470 -0.002 0.000 0.233 91 S C 1.880 176.460 174.600 -0.033 0.000 1.006 91 S CA 1.308 59.490 58.200 -0.030 0.000 0.957 91 S CB -0.883 62.316 63.200 -0.002 0.000 0.773 91 S HN 0.586 nan 8.310 nan 0.000 0.507 92 T N -0.803 113.721 114.554 -0.050 0.000 3.107 92 T HA 0.276 4.625 4.350 -0.002 0.000 0.249 92 T C 0.633 175.261 174.700 -0.119 0.000 1.096 92 T CA -0.592 61.474 62.100 -0.057 0.000 1.012 92 T CB -0.198 68.651 68.868 -0.030 0.000 0.977 92 T HN 0.131 nan 8.240 nan 0.000 0.527 93 R N 2.302 122.689 120.500 -0.189 0.000 2.340 93 R HA 0.325 4.664 4.340 -0.002 0.000 0.300 93 R C -0.336 175.743 176.300 -0.367 0.000 1.069 93 R CA 0.051 55.914 56.100 -0.396 0.000 0.984 93 R CB 0.609 30.467 30.300 -0.737 0.000 1.003 93 R HN 0.568 nan 8.270 nan 0.000 0.459 94 Q N 3.488 123.080 119.800 -0.347 0.000 2.456 94 Q HA 0.238 4.577 4.340 -0.002 0.000 0.252 94 Q C -1.092 174.765 176.000 -0.238 0.000 1.042 94 Q CA -0.405 55.287 55.803 -0.184 0.000 0.766 94 Q CB 1.213 29.895 28.738 -0.093 0.000 1.196 94 Q HN 0.446 nan 8.270 nan 0.000 0.504 95 Y N 1.497 121.753 120.300 -0.074 0.000 2.402 95 Y HA 0.059 4.608 4.550 -0.001 0.000 0.333 95 Y C 0.796 176.519 175.900 -0.295 0.000 1.076 95 Y CA -0.314 57.627 58.100 -0.265 0.000 1.299 95 Y CB 0.540 38.745 38.460 -0.426 0.000 1.197 95 Y HN 0.454 nan 8.280 nan 0.000 0.517 96 N N 3.694 122.297 118.700 -0.162 0.000 2.500 96 N HA 0.018 4.757 4.740 -0.002 0.000 0.236 96 N C -0.399 175.019 175.510 -0.153 0.000 1.022 96 N CA -0.517 52.486 53.050 -0.077 0.000 0.935 96 N CB 0.335 38.804 38.487 -0.030 0.000 1.147 96 N HN 0.736 nan 8.380 nan 0.000 0.512 97 W N 2.685 124.052 121.300 0.112 0.000 2.961 97 W HA 0.123 4.782 4.660 -0.001 0.000 0.240 97 W C 1.363 177.929 176.519 0.078 0.000 1.305 97 W CA -0.136 57.268 57.345 0.100 0.000 1.465 97 W CB -0.073 29.438 29.460 0.085 0.000 1.135 97 W HN 0.587 nan 8.180 nan 0.000 0.688 98 N N -0.101 118.710 118.700 0.184 0.000 2.333 98 N HA -0.111 4.628 4.740 -0.002 0.000 0.178 98 N C 1.420 176.981 175.510 0.084 0.000 1.018 98 N CA 0.806 53.931 53.050 0.125 0.000 0.882 98 N CB -0.133 38.407 38.487 0.087 0.000 0.984 98 N HN 0.012 nan 8.380 nan 0.000 0.434 99 N N 0.562 119.295 118.700 0.055 0.000 2.416 99 N HA 0.081 4.820 4.740 -0.002 0.000 0.177 99 N C -0.137 175.417 175.510 0.073 0.000 1.036 99 N CA 0.449 53.522 53.050 0.039 0.000 0.901 99 N CB 0.390 38.882 38.487 0.008 0.000 0.976 99 N HN 0.233 nan 8.380 nan 0.000 0.444 100 I N 2.559 123.171 120.570 0.070 0.000 2.256 100 I HA 0.113 4.282 4.170 -0.002 0.000 0.294 100 I C 0.103 176.386 176.117 0.277 0.000 1.127 100 I CA -0.280 61.110 61.300 0.150 0.000 1.247 100 I CB 0.063 38.036 38.000 -0.046 0.000 1.460 100 I HN -0.170 nan 8.210 nan 0.000 0.511 101 L N 7.974 129.324 121.223 0.211 0.000 2.473 101 L HA 0.172 4.511 4.340 -0.002 0.000 0.268 101 L C -0.847 176.218 176.870 0.326 0.000 1.215 101 L CA -1.262 53.618 54.840 0.067 0.000 0.823 101 L CB 0.082 41.882 42.059 -0.432 0.000 1.099 101 L HN 0.348 nan 8.230 nan 0.000 0.483 102 P HA -0.048 nan 4.420 nan 0.000 0.222 102 P C 0.451 178.008 177.300 0.428 0.000 1.153 102 P CA 0.987 64.241 63.100 0.256 0.000 0.798 102 P CB 0.457 32.223 31.700 0.109 0.000 0.796 103 T N -2.080 112.683 114.554 0.350 0.000 2.786 103 T HA 0.506 4.855 4.350 -0.002 0.000 0.316 103 T C -2.234 172.552 174.700 0.144 0.000 1.503 103 T CA -0.473 61.915 62.100 0.480 0.000 1.019 103 T CB 0.790 69.907 68.868 0.416 0.000 1.415 103 T HN -0.303 nan 8.240 nan 0.000 0.496 104 Y N 0.918 121.372 120.300 0.255 0.000 2.425 104 Y HA 0.447 4.996 4.550 -0.002 0.000 0.344 104 Y C 1.361 177.310 175.900 0.082 0.000 0.969 104 Y CA -0.570 57.569 58.100 0.065 0.000 1.052 104 Y CB 2.422 40.767 38.460 -0.192 0.000 1.215 104 Y HN 0.692 nan 8.280 nan 0.000 0.451 105 S N -0.075 115.720 115.700 0.158 0.000 2.483 105 S HA 0.349 4.818 4.470 -0.002 0.000 0.221 105 S C 1.459 176.123 174.600 0.106 0.000 1.030 105 S CA 0.553 58.823 58.200 0.117 0.000 0.925 105 S CB 0.357 63.598 63.200 0.068 0.000 0.795 105 S HN 1.436 nan 8.310 nan 0.000 0.511 106 G N 1.548 110.414 108.800 0.110 0.000 2.201 106 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.212 106 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.212 106 G C 0.781 175.713 174.900 0.053 0.000 0.994 106 G CA 0.006 45.148 45.100 0.069 0.000 0.644 106 G HN 0.476 nan 8.290 nan 0.000 0.508 107 R N 0.449 120.981 120.500 0.053 0.000 2.359 107 R HA 0.292 4.631 4.340 -0.002 0.000 0.231 107 R C 0.204 176.525 176.300 0.035 0.000 0.913 107 R CA -0.023 56.098 56.100 0.036 0.000 1.075 107 R CB 0.238 30.555 30.300 0.028 0.000 1.087 107 R HN 0.422 nan 8.270 nan 0.000 0.515 108 E N 1.186 121.420 120.200 0.057 0.000 2.408 108 E HA -0.003 4.346 4.350 -0.002 0.000 0.259 108 E C 0.370 176.997 176.600 0.044 0.000 1.110 108 E CA 0.005 56.439 56.400 0.058 0.000 0.929 108 E CB 0.622 30.401 29.700 0.131 0.000 0.971 108 E HN 0.086 nan 8.360 nan 0.000 0.438 109 S N 1.435 117.155 115.700 0.034 0.000 2.641 109 S HA 0.133 4.603 4.470 -0.002 0.000 0.261 109 S C 0.855 175.466 174.600 0.018 0.000 1.257 109 S CA -0.542 57.671 58.200 0.020 0.000 0.983 109 S CB 0.558 63.766 63.200 0.014 0.000 0.990 109 S HN 0.428 nan 8.310 nan 0.000 0.572 110 N N 0.374 119.076 118.700 0.004 0.000 2.104 110 N HA -0.089 4.650 4.740 -0.002 0.000 0.190 110 N C 1.743 177.249 175.510 -0.006 0.000 1.024 110 N CA 1.184 54.230 53.050 -0.008 0.000 0.853 110 N CB -1.246 37.235 38.487 -0.011 0.000 1.008 110 N HN 0.431 nan 8.380 nan 0.000 0.424 111 V N 1.204 121.120 119.914 0.003 0.000 2.252 111 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 111 V C 2.191 178.296 176.094 0.019 0.000 1.056 111 V CA 1.816 64.118 62.300 0.003 0.000 1.022 111 V CB -0.536 31.291 31.823 0.006 0.000 0.641 111 V HN 0.327 nan 8.190 nan 0.000 0.445 112 Q N -0.704 119.128 119.800 0.054 0.000 2.123 112 Q HA -0.119 4.220 4.340 -0.002 0.000 0.199 112 Q C 2.308 178.410 176.000 0.170 0.000 0.966 112 Q CA 1.269 57.152 55.803 0.134 0.000 0.845 112 Q CB -0.178 28.649 28.738 0.149 0.000 0.907 112 Q HN 0.562 nan 8.270 nan 0.000 0.439 113 K N 0.107 120.547 120.400 0.066 0.000 2.057 113 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 113 K C 2.039 178.544 176.600 -0.159 0.000 1.050 113 K CA 1.140 57.360 56.287 -0.112 0.000 0.935 113 K CB -0.126 32.311 32.500 -0.104 0.000 0.715 113 K HN 0.254 nan 8.250 nan 0.000 0.439 114 M N 0.576 120.123 119.600 -0.088 0.000 2.175 114 M HA -0.139 4.340 4.480 -0.002 0.000 0.264 114 M C 2.130 178.378 176.300 -0.087 0.000 1.063 114 M CA 1.428 56.674 55.300 -0.089 0.000 1.119 114 M CB -0.081 32.484 32.600 -0.059 0.000 1.377 114 M HN 0.165 nan 8.290 nan 0.000 0.415 115 A N 0.451 123.234 122.820 -0.060 0.000 1.877 115 A HA -0.204 4.116 4.320 -0.002 0.000 0.216 115 A C 1.969 179.501 177.584 -0.086 0.000 1.186 115 A CA 1.812 53.814 52.037 -0.058 0.000 0.620 115 A CB -0.904 18.077 19.000 -0.031 0.000 0.822 115 A HN 0.587 nan 8.150 nan 0.000 0.443 116 I N 0.685 121.180 120.570 -0.126 0.000 2.286 116 I HA -0.161 4.008 4.170 -0.002 0.000 0.245 116 I C 2.628 178.608 176.117 -0.228 0.000 1.104 116 I CA 2.148 63.315 61.300 -0.222 0.000 1.397 116 I CB -0.354 37.331 38.000 -0.526 0.000 1.072 116 I HN 0.403 nan 8.210 nan 0.000 0.417 117 S N -0.612 114.939 115.700 -0.249 0.000 2.402 117 S HA -0.209 4.260 4.470 -0.002 0.000 0.229 117 S C 2.026 176.567 174.600 -0.099 0.000 1.021 117 S CA 1.169 59.254 58.200 -0.190 0.000 0.974 117 S CB -0.741 62.323 63.200 -0.228 0.000 0.800 117 S HN 0.678 nan 8.310 nan 0.000 0.484 118 E N 0.742 120.900 120.200 -0.070 0.000 2.072 118 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 118 E C 2.030 178.667 176.600 0.063 0.000 0.985 118 E CA 1.024 57.420 56.400 -0.006 0.000 0.801 118 E CB -0.212 29.485 29.700 -0.004 0.000 0.750 118 E HN 0.484 nan 8.360 nan 0.000 0.452 119 L N 0.656 121.901 121.223 0.037 0.000 2.017 119 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 119 L C 2.233 179.108 176.870 0.009 0.000 1.073 119 L CA 1.738 56.589 54.840 0.018 0.000 0.745 119 L CB -0.408 41.584 42.059 -0.111 0.000 0.894 119 L HN 0.218 nan 8.230 nan 0.000 0.432 120 M N -0.589 119.004 119.600 -0.012 0.000 2.159 120 M HA -0.131 4.348 4.480 -0.002 0.000 0.263 120 M C 2.374 178.716 176.300 0.070 0.000 1.063 120 M CA 1.758 57.066 55.300 0.013 0.000 1.110 120 M CB -1.519 31.081 32.600 -0.001 0.000 1.374 120 M HN 0.492 nan 8.290 nan 0.000 0.411 121 A N 0.104 122.962 122.820 0.065 0.000 1.929 121 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 121 A C 1.844 179.515 177.584 0.145 0.000 1.176 121 A CA 1.632 53.729 52.037 0.100 0.000 0.628 121 A CB -0.544 18.477 19.000 0.036 0.000 0.816 121 A HN 0.371 nan 8.150 nan 0.000 0.444 122 D N -0.159 120.331 120.400 0.151 0.000 2.097 122 D HA -0.097 4.542 4.640 -0.002 0.000 0.197 122 D C 2.104 178.567 176.300 0.271 0.000 0.984 122 D CA 1.411 55.544 54.000 0.222 0.000 0.826 122 D CB -0.471 40.544 40.800 0.357 0.000 0.973 122 D HN 0.193 nan 8.370 nan 0.000 0.460 123 V N 1.052 121.092 119.914 0.209 0.000 2.295 123 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 123 V C 2.559 178.688 176.094 0.059 0.000 1.049 123 V CA 2.099 64.473 62.300 0.123 0.000 1.024 123 V CB -1.050 30.738 31.823 -0.059 0.000 0.648 123 V HN 0.250 nan 8.190 nan 0.000 0.447 124 G N -0.346 108.507 108.800 0.088 0.000 2.440 124 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 124 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 124 G C 1.603 176.536 174.900 0.055 0.000 1.154 124 G CA 1.082 46.227 45.100 0.076 0.000 0.767 124 G HN 0.486 nan 8.290 nan 0.000 0.552 125 I N 1.647 122.327 120.570 0.183 0.000 2.315 125 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 125 I C 3.089 179.153 176.117 -0.089 0.000 1.117 125 I CA 1.443 62.900 61.300 0.262 0.000 1.404 125 I CB -0.123 38.097 38.000 0.368 0.000 1.071 125 I HN 0.349 nan 8.210 nan 0.000 0.419 126 S N 0.551 116.109 115.700 -0.236 0.000 2.469 126 S HA -0.083 4.386 4.470 -0.002 0.000 0.238 126 S C 1.446 175.581 174.600 -0.775 0.000 0.998 126 S CA 0.939 58.683 58.200 -0.760 0.000 0.957 126 S CB -0.587 62.394 63.200 -0.365 0.000 0.764 126 S HN 0.382 nan 8.310 nan 0.000 0.514 127 V N -2.015 117.627 119.914 -0.454 0.000 3.043 127 V HA 0.400 4.519 4.120 -0.002 0.000 0.357 127 V C -0.526 175.321 176.094 -0.413 0.000 1.372 127 V CA -0.262 61.812 62.300 -0.376 0.000 1.214 127 V CB -1.435 30.233 31.823 -0.257 0.000 1.224 127 V HN 0.225 nan 8.190 nan 0.000 0.507 128 D N -0.115 119.884 120.400 -0.669 0.000 2.697 128 D HA -0.221 4.418 4.640 -0.002 0.000 0.235 128 D C 0.063 176.018 176.300 -0.575 0.000 1.167 128 D CA 1.307 54.654 54.000 -1.090 0.000 0.656 128 D CB -1.126 39.367 40.800 -0.511 0.000 1.025 128 D HN 0.622 nan 8.370 nan 0.000 0.419 129 M N 0.983 120.312 119.600 -0.452 0.000 2.260 129 M HA 0.073 4.552 4.480 -0.002 0.000 0.348 129 M C -0.047 176.087 176.300 -0.277 0.000 1.342 129 M CA 0.100 55.144 55.300 -0.427 0.000 1.040 129 M CB 0.623 32.734 32.600 -0.814 0.000 1.810 129 M HN 0.057 nan 8.290 nan 0.000 0.453 130 D N 4.552 124.838 120.400 -0.189 0.000 2.500 130 D HA 0.155 4.794 4.640 -0.002 0.000 0.219 130 D C -1.273 175.040 176.300 0.022 0.000 1.137 130 D CA 0.045 54.056 54.000 0.017 0.000 0.946 130 D CB -0.356 40.486 40.800 0.070 0.000 1.022 130 D HN 0.495 nan 8.370 nan 0.000 0.518 131 Y N 1.682 122.092 120.300 0.183 0.000 2.497 131 Y HA 0.427 4.976 4.550 -0.002 0.000 0.334 131 Y C 1.576 177.677 175.900 0.334 0.000 1.199 131 Y CA 0.770 59.001 58.100 0.218 0.000 1.425 131 Y CB 1.265 39.823 38.460 0.164 0.000 1.291 131 Y HN 0.451 nan 8.280 nan 0.000 0.562 132 G N 2.117 111.088 108.800 0.286 0.000 2.427 132 G HA2 0.215 4.174 3.960 -0.002 0.000 0.306 132 G HA3 0.215 4.174 3.960 -0.002 0.000 0.306 132 G C -2.682 172.023 174.900 -0.326 0.000 1.280 132 G CA -0.999 43.960 45.100 -0.235 0.000 0.837 132 G HN 0.233 nan 8.290 nan 0.000 0.482 133 P HA 0.027 nan 4.420 nan 0.000 0.218 133 P C 0.890 178.034 177.300 -0.260 0.000 1.148 133 P CA 1.780 64.490 63.100 -0.650 0.000 0.822 133 P CB 0.129 31.072 31.700 -1.261 0.000 0.784 134 S N -2.536 113.064 115.700 -0.168 0.000 2.566 134 S HA 0.663 5.132 4.470 -0.002 0.000 0.298 134 S C -0.439 174.188 174.600 0.046 0.000 1.083 134 S CA -0.609 57.606 58.200 0.024 0.000 0.978 134 S CB 1.833 65.079 63.200 0.078 0.000 1.073 134 S HN -0.220 nan 8.310 nan 0.000 0.491 135 S N 0.632 116.376 115.700 0.074 0.000 2.532 135 S HA 0.830 5.299 4.470 -0.002 0.000 0.299 135 S C -0.049 174.540 174.600 -0.019 0.000 1.105 135 S CA -0.760 57.453 58.200 0.022 0.000 1.018 135 S CB 1.583 64.778 63.200 -0.009 0.000 1.021 135 S HN 1.151 nan 8.310 nan 0.000 0.483 136 G N 0.714 109.488 108.800 -0.043 0.000 2.481 136 G HA2 0.706 4.665 3.960 -0.002 0.000 0.315 136 G HA3 0.706 4.665 3.960 -0.002 0.000 0.315 136 G C -1.053 173.780 174.900 -0.112 0.000 1.231 136 G CA -0.616 44.445 45.100 -0.065 0.000 0.968 136 G HN 0.653 nan 8.290 nan 0.000 0.482 137 S N -0.690 114.938 115.700 -0.120 0.000 2.556 137 S HA 0.576 5.045 4.470 -0.002 0.000 0.271 137 S C 1.151 175.686 174.600 -0.109 0.000 1.135 137 S CA 0.403 58.526 58.200 -0.128 0.000 0.858 137 S CB 1.557 64.665 63.200 -0.152 0.000 1.114 137 S HN 1.477 nan 8.310 nan 0.000 0.468 138 A N 2.459 125.219 122.820 -0.099 0.000 2.070 138 A HA 0.414 4.734 4.320 -0.002 0.000 0.220 138 A C 1.744 179.285 177.584 -0.072 0.000 1.159 138 A CA 1.987 53.974 52.037 -0.082 0.000 0.656 138 A CB -1.698 17.259 19.000 -0.071 0.000 0.800 138 A HN 2.345 nan 8.150 nan 0.000 0.453 139 G N -1.447 107.305 108.800 -0.080 0.000 2.552 139 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.267 139 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.267 139 G C 1.226 176.046 174.900 -0.134 0.000 1.174 139 G CA 0.819 45.895 45.100 -0.039 0.000 0.955 139 G HN 0.836 nan 8.290 nan 0.000 0.546 140 S N 0.889 116.552 115.700 -0.062 0.000 2.406 140 S HA -0.294 4.176 4.470 -0.002 0.000 0.242 140 S C 2.791 177.287 174.600 -0.173 0.000 1.079 140 S CA 4.118 62.227 58.200 -0.153 0.000 1.133 140 S CB -0.901 62.292 63.200 -0.011 0.000 1.005 140 S HN 1.950 nan 8.310 nan 0.000 0.443 141 S N 1.820 117.457 115.700 -0.104 0.000 2.368 141 S HA -0.078 4.391 4.470 -0.002 0.000 0.225 141 S C 1.845 176.380 174.600 -0.109 0.000 1.030 141 S CA 0.722 58.872 58.200 -0.084 0.000 0.999 141 S CB -0.365 62.804 63.200 -0.051 0.000 0.844 141 S HN 0.343 nan 8.310 nan 0.000 0.459 142 R N 0.932 121.348 120.500 -0.140 0.000 2.073 142 R HA 0.156 4.495 4.340 -0.002 0.000 0.229 142 R C 2.472 178.646 176.300 -0.210 0.000 1.120 142 R CA 1.074 57.075 56.100 -0.165 0.000 0.967 142 R CB -1.415 28.771 30.300 -0.190 0.000 0.862 142 R HN 0.434 nan 8.270 nan 0.000 0.436 143 V N 2.418 122.162 119.914 -0.282 0.000 2.295 143 V HA -0.316 3.803 4.120 -0.002 0.000 0.246 143 V C 2.630 178.560 176.094 -0.274 0.000 1.049 143 V CA 2.345 64.429 62.300 -0.361 0.000 1.024 143 V CB -0.654 30.750 31.823 -0.698 0.000 0.648 143 V HN 0.387 nan 8.190 nan 0.000 0.447 144 Q N 0.945 120.603 119.800 -0.236 0.000 2.084 144 Q HA -0.239 4.100 4.340 -0.002 0.000 0.202 144 Q C 2.165 178.118 176.000 -0.079 0.000 0.978 144 Q CA 2.196 57.912 55.803 -0.146 0.000 0.844 144 Q CB -0.657 28.023 28.738 -0.097 0.000 0.898 144 Q HN 0.550 nan 8.270 nan 0.000 0.426 145 R N 0.257 120.710 120.500 -0.077 0.000 2.066 145 R HA -0.042 4.297 4.340 -0.002 0.000 0.232 145 R C 2.237 178.510 176.300 -0.045 0.000 1.131 145 R CA 1.399 57.474 56.100 -0.042 0.000 0.955 145 R CB -0.569 29.709 30.300 -0.037 0.000 0.851 145 R HN 0.409 nan 8.270 nan 0.000 0.432 146 A N 1.159 123.925 122.820 -0.090 0.000 1.877 146 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 146 A C 2.204 179.850 177.584 0.102 0.000 1.186 146 A CA 1.324 53.319 52.037 -0.071 0.000 0.620 146 A CB -0.693 18.257 19.000 -0.082 0.000 0.822 146 A HN 0.353 nan 8.150 nan 0.000 0.443 147 L N -0.997 120.282 121.223 0.093 0.000 2.081 147 L HA -0.261 4.078 4.340 -0.002 0.000 0.212 147 L C 2.620 179.643 176.870 0.255 0.000 1.080 147 L CA 1.992 56.911 54.840 0.133 0.000 0.754 147 L CB -0.399 41.546 42.059 -0.190 0.000 0.893 147 L HN 0.419 nan 8.230 nan 0.000 0.433 148 K N -0.562 119.924 120.400 0.143 0.000 2.078 148 K HA -0.124 4.195 4.320 -0.002 0.000 0.203 148 K C 2.055 178.718 176.600 0.104 0.000 1.043 148 K CA 0.863 57.241 56.287 0.151 0.000 0.960 148 K CB -0.038 32.521 32.500 0.097 0.000 0.761 148 K HN 0.179 nan 8.250 nan 0.000 0.448 149 E N 1.070 121.297 120.200 0.045 0.000 2.072 149 E HA -0.149 4.200 4.350 -0.002 0.000 0.190 149 E C 1.187 177.760 176.600 -0.045 0.000 0.982 149 E CA 1.450 57.858 56.400 0.014 0.000 0.803 149 E CB 0.175 29.884 29.700 0.016 0.000 0.755 149 E HN 0.268 nan 8.360 nan 0.000 0.453 150 N N -1.264 117.339 118.700 -0.160 0.000 2.432 150 N HA 0.054 4.793 4.740 -0.002 0.000 0.174 150 N C 0.673 175.875 175.510 -0.514 0.000 1.037 150 N CA 0.523 53.326 53.050 -0.412 0.000 0.892 150 N CB 0.236 38.293 38.487 -0.716 0.000 1.049 150 N HN 0.093 nan 8.380 nan 0.000 0.442 151 F N -0.349 119.667 119.950 0.109 0.000 2.678 151 F HA 0.381 4.907 4.527 -0.001 0.000 0.305 151 F C 1.391 177.313 175.800 0.203 0.000 1.090 151 F CA -0.330 57.773 58.000 0.172 0.000 1.272 151 F CB 0.568 39.695 39.000 0.213 0.000 1.060 151 F HN -0.006 nan 8.300 nan 0.000 0.576 152 G N 0.348 109.320 108.800 0.287 0.000 2.221 152 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.265 152 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.265 152 G C -0.098 175.003 174.900 0.334 0.000 1.041 152 G CA -0.235 45.013 45.100 0.247 0.000 0.807 152 G HN 0.294 nan 8.290 nan 0.000 0.502 153 Y N -0.250 120.194 120.300 0.240 0.000 2.281 153 Y HA 0.359 4.908 4.550 -0.002 0.000 0.337 153 Y C 1.261 177.208 175.900 0.078 0.000 1.304 153 Y CA -0.156 58.053 58.100 0.182 0.000 1.465 153 Y CB 0.390 38.911 38.460 0.102 0.000 1.350 153 Y HN 0.332 nan 8.280 nan 0.000 0.575 154 N N 0.669 119.434 118.700 0.108 0.000 2.374 154 N HA -0.096 4.643 4.740 -0.002 0.000 0.241 154 N C 0.694 176.251 175.510 0.078 0.000 1.262 154 N CA -0.100 52.977 53.050 0.044 0.000 0.880 154 N CB 0.545 39.022 38.487 -0.017 0.000 1.105 154 N HN 0.499 nan 8.380 nan 0.000 0.438 155 Q N 0.530 120.361 119.800 0.051 0.000 2.364 155 Q HA -0.109 4.230 4.340 -0.002 0.000 0.209 155 Q C 1.582 177.617 176.000 0.058 0.000 0.977 155 Q CA 0.920 56.754 55.803 0.050 0.000 0.885 155 Q CB -0.373 28.381 28.738 0.028 0.000 0.941 155 Q HN 0.764 nan 8.270 nan 0.000 0.464 156 S N -1.237 114.500 115.700 0.061 0.000 2.474 156 S HA -0.017 4.452 4.470 -0.002 0.000 0.235 156 S C 1.058 175.773 174.600 0.192 0.000 0.997 156 S CA -0.093 58.163 58.200 0.095 0.000 0.949 156 S CB -0.243 62.997 63.200 0.066 0.000 0.766 156 S HN 0.021 nan 8.310 nan 0.000 0.517 157 V N 5.309 125.301 119.914 0.130 0.000 2.540 157 V HA 0.243 4.362 4.120 -0.002 0.000 0.297 157 V C 0.402 176.589 176.094 0.155 0.000 1.024 157 V CA 0.236 62.591 62.300 0.091 0.000 1.105 157 V CB -0.770 31.079 31.823 0.043 0.000 0.938 157 V HN 0.771 nan 8.190 nan 0.000 0.482 158 H N 3.379 122.433 119.070 -0.025 0.000 3.037 158 H HA 0.391 4.946 4.556 -0.002 0.000 0.336 158 H C -1.020 174.297 175.328 -0.019 0.000 1.323 158 H CA -1.023 55.015 56.048 -0.017 0.000 1.159 158 H CB 1.554 31.320 29.762 0.007 0.000 1.882 158 H HN 0.539 nan 8.280 nan 0.000 0.535 159 Q N 1.997 121.791 119.800 -0.009 0.000 2.293 159 Q HA 0.542 4.881 4.340 -0.002 0.000 0.251 159 Q C -0.375 175.662 176.000 0.062 0.000 0.930 159 Q CA -0.704 55.076 55.803 -0.039 0.000 0.893 159 Q CB 0.775 29.513 28.738 0.000 0.000 1.215 159 Q HN 0.595 nan 8.270 nan 0.000 0.425 160 I N 0.214 120.819 120.570 0.058 0.000 2.689 160 I HA 0.591 4.760 4.170 -0.002 0.000 0.299 160 I C -1.315 174.988 176.117 0.309 0.000 1.059 160 I CA -1.210 60.243 61.300 0.255 0.000 1.055 160 I CB 2.374 40.504 38.000 0.216 0.000 1.243 160 I HN 0.459 nan 8.210 nan 0.000 0.425 161 N N 2.431 121.339 118.700 0.346 0.000 2.342 161 N HA 0.389 5.128 4.740 -0.002 0.000 0.293 161 N C 0.499 175.902 175.510 -0.178 0.000 1.026 161 N CA -0.810 52.295 53.050 0.092 0.000 0.857 161 N CB 2.092 40.600 38.487 0.035 0.000 1.256 161 N HN 0.604 nan 8.380 nan 0.000 0.484 162 R N 1.969 121.980 120.500 -0.815 0.000 2.103 162 R HA -0.068 4.271 4.340 -0.002 0.000 0.242 162 R C 1.606 177.571 176.300 -0.559 0.000 1.142 162 R CA 2.062 57.317 56.100 -1.408 0.000 0.960 162 R CB -0.879 28.688 30.300 -1.222 0.000 0.858 162 R HN 0.747 nan 8.270 nan 0.000 0.439 163 G N -0.613 107.995 108.800 -0.320 0.000 2.535 163 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 163 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 163 G C 0.781 175.612 174.900 -0.115 0.000 1.122 163 G CA 0.764 45.753 45.100 -0.185 0.000 0.769 163 G HN 0.337 nan 8.290 nan 0.000 0.549 164 D N -0.677 119.685 120.400 -0.063 0.000 2.349 164 D HA 0.159 4.798 4.640 -0.002 0.000 0.215 164 D C -0.197 175.847 176.300 -0.427 0.000 1.016 164 D CA 0.242 54.117 54.000 -0.208 0.000 0.870 164 D CB 0.284 40.946 40.800 -0.230 0.000 0.917 164 D HN 0.225 nan 8.370 nan 0.000 0.524 165 F N -0.160 119.752 119.950 -0.064 0.000 2.603 165 F HA 0.256 4.782 4.527 -0.002 0.000 0.317 165 F C 0.733 176.522 175.800 -0.018 0.000 1.066 165 F CA -1.292 56.718 58.000 0.017 0.000 0.941 165 F CB 1.160 40.267 39.000 0.178 0.000 1.291 165 F HN -0.372 nan 8.300 nan 0.000 0.472 166 S N 0.381 116.227 115.700 0.243 0.000 2.632 166 S HA 0.321 4.790 4.470 -0.002 0.000 0.267 166 S C 0.904 175.619 174.600 0.192 0.000 1.276 166 S CA -0.735 57.551 58.200 0.143 0.000 0.998 166 S CB 1.285 64.555 63.200 0.116 0.000 0.953 166 S HN 0.705 nan 8.310 nan 0.000 0.547 167 K N 0.876 121.353 120.400 0.130 0.000 2.059 167 K HA -0.255 4.064 4.320 -0.002 0.000 0.212 167 K C 2.975 179.702 176.600 0.212 0.000 1.050 167 K CA 2.166 58.550 56.287 0.162 0.000 0.927 167 K CB -1.086 31.479 32.500 0.109 0.000 0.714 167 K HN 0.844 nan 8.250 nan 0.000 0.447 168 Q N 1.592 121.490 119.800 0.164 0.000 2.050 168 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 168 Q C 1.700 177.800 176.000 0.167 0.000 0.980 168 Q CA 2.242 58.133 55.803 0.147 0.000 0.840 168 Q CB -0.737 nan 28.738 nan 0.000 0.898 168 Q HN 0.364 nan 8.270 nan 0.000 0.424 169 D N -1.175 119.358 120.400 0.223 0.000 2.219 169 D HA -0.092 4.547 4.640 -0.002 0.000 0.205 169 D C 1.482 177.894 176.300 0.188 0.000 0.970 169 D CA 0.647 54.808 54.000 0.268 0.000 0.851 169 D CB -0.397 40.677 40.800 0.457 0.000 0.943 169 D HN 0.750 nan 8.370 nan 0.000 0.488 170 W N 1.711 122.986 121.300 -0.041 0.000 2.413 170 W HA -0.144 4.515 4.660 -0.002 0.000 0.315 170 W C 1.659 178.071 176.519 -0.177 0.000 1.186 170 W CA 0.936 58.132 57.345 -0.248 0.000 1.326 170 W CB 0.028 29.423 29.460 -0.109 0.000 1.153 170 W HN -0.040 nan 8.180 nan 0.000 0.489 171 E N 0.488 120.706 120.200 0.031 0.000 2.171 171 E HA -0.227 4.122 4.350 -0.002 0.000 0.197 171 E C 2.246 178.820 176.600 -0.044 0.000 0.997 171 E CA 1.349 57.723 56.400 -0.043 0.000 0.810 171 E CB -0.414 29.381 29.700 0.159 0.000 0.738 171 E HN 0.282 nan 8.360 nan 0.000 0.467 172 A N 1.196 124.006 122.820 -0.017 0.000 1.930 172 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 172 A C 2.112 179.645 177.584 -0.085 0.000 1.175 172 A CA 1.065 53.095 52.037 -0.011 0.000 0.627 172 A CB -0.251 18.770 19.000 0.034 0.000 0.815 172 A HN 0.128 nan 8.150 nan 0.000 0.443 173 Q N -0.498 119.182 119.800 -0.200 0.000 2.124 173 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 173 Q C 2.120 177.942 176.000 -0.296 0.000 0.977 173 Q CA 1.435 57.074 55.803 -0.274 0.000 0.850 173 Q CB -0.256 28.187 28.738 -0.491 0.000 0.901 173 Q HN 0.786 nan 8.270 nan 0.000 0.429 174 I N 0.872 121.214 120.570 -0.380 0.000 2.233 174 I HA -0.245 3.924 4.170 -0.002 0.000 0.243 174 I C 1.723 177.780 176.117 -0.099 0.000 1.093 174 I CA 0.955 62.060 61.300 -0.324 0.000 1.380 174 I CB -0.307 37.381 38.000 -0.519 0.000 1.067 174 I HN 0.054 nan 8.210 nan 0.000 0.413 175 D N 1.085 121.486 120.400 0.002 0.000 2.149 175 D HA -0.224 4.415 4.640 -0.002 0.000 0.198 175 D C 2.045 178.348 176.300 0.005 0.000 0.990 175 D CA 1.219 55.256 54.000 0.062 0.000 0.839 175 D CB -0.228 40.615 40.800 0.072 0.000 0.948 175 D HN 0.290 nan 8.370 nan 0.000 0.460 176 K N 0.677 121.061 120.400 -0.026 0.000 2.057 176 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 176 K C 1.848 178.432 176.600 -0.027 0.000 1.049 176 K CA 1.015 57.288 56.287 -0.022 0.000 0.931 176 K CB 0.229 32.713 32.500 -0.026 0.000 0.714 176 K HN -0.049 nan 8.250 nan 0.000 0.440 177 E N 0.926 121.094 120.200 -0.054 0.000 2.058 177 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 177 E C 2.143 178.722 176.600 -0.035 0.000 0.997 177 E CA 1.091 57.460 56.400 -0.052 0.000 0.801 177 E CB -0.231 29.412 29.700 -0.095 0.000 0.746 177 E HN 0.384 nan 8.360 nan 0.000 0.450 178 L N 1.318 122.523 121.223 -0.030 0.000 2.083 178 L HA -0.151 4.188 4.340 -0.002 0.000 0.209 178 L C 2.641 179.504 176.870 -0.011 0.000 1.083 178 L CA 1.395 56.221 54.840 -0.023 0.000 0.752 178 L CB -0.683 41.382 42.059 0.010 0.000 0.899 178 L HN 0.132 nan 8.230 nan 0.000 0.433 179 S N -0.493 115.205 115.700 -0.003 0.000 2.469 179 S HA -0.222 4.247 4.470 -0.002 0.000 0.238 179 S C 1.538 176.141 174.600 0.006 0.000 0.998 179 S CA 0.951 59.152 58.200 0.001 0.000 0.957 179 S CB -0.259 62.943 63.200 0.003 0.000 0.764 179 S HN 0.571 nan 8.310 nan 0.000 0.514 180 Q N 0.712 120.517 119.800 0.008 0.000 2.188 180 Q HA 0.312 4.651 4.340 -0.002 0.000 0.212 180 Q C -0.625 175.401 176.000 0.043 0.000 0.846 180 Q CA -0.425 55.391 55.803 0.022 0.000 0.989 180 Q CB 0.193 28.943 28.738 0.021 0.000 1.114 180 Q HN 0.419 nan 8.270 nan 0.000 0.488 181 N N 2.021 120.738 118.700 0.028 0.000 2.725 181 N HA -0.187 4.552 4.740 -0.002 0.000 0.251 181 N C -1.102 174.443 175.510 0.058 0.000 1.031 181 N CA 0.995 54.070 53.050 0.041 0.000 0.720 181 N CB -0.965 37.596 38.487 0.123 0.000 0.930 181 N HN 0.499 nan 8.380 nan 0.000 0.543 182 Q N -0.249 119.548 119.800 -0.005 0.000 2.401 182 Q HA 0.343 4.682 4.340 -0.002 0.000 0.260 182 Q C -2.515 173.433 176.000 -0.086 0.000 1.034 182 Q CA -1.521 54.303 55.803 0.036 0.000 0.737 182 Q CB 1.832 30.611 28.738 0.068 0.000 1.227 182 Q HN 0.056 nan 8.270 nan 0.000 0.488 183 P HA -0.056 nan 4.420 nan 0.000 0.267 183 P C -0.892 176.341 177.300 -0.111 0.000 1.200 183 P CA 0.033 62.992 63.100 -0.236 0.000 0.772 183 P CB 0.705 32.182 31.700 -0.371 0.000 0.855 184 V N 3.656 123.500 119.914 -0.116 0.000 2.459 184 V HA 0.221 4.340 4.120 -0.002 0.000 0.295 184 V C -0.448 175.604 176.094 -0.070 0.000 1.029 184 V CA -0.665 61.580 62.300 -0.093 0.000 0.874 184 V CB 1.043 32.787 31.823 -0.132 0.000 0.985 184 V HN 0.410 nan 8.190 nan 0.000 0.438 185 Y N 5.538 125.741 120.300 -0.162 0.000 2.359 185 Y HA 0.494 5.043 4.550 -0.002 0.000 0.334 185 Y C -0.950 174.834 175.900 -0.193 0.000 1.058 185 Y CA -0.050 57.944 58.100 -0.176 0.000 1.244 185 Y CB 0.504 38.854 38.460 -0.184 0.000 1.187 185 Y HN 0.644 nan 8.280 nan 0.000 0.510 186 Y N 5.882 125.602 120.300 -0.967 0.000 2.512 186 Y HA 0.433 4.982 4.550 -0.002 0.000 0.348 186 Y C -1.199 173.967 175.900 -1.223 0.000 0.990 186 Y CA -0.691 56.861 58.100 -0.914 0.000 1.033 186 Y CB 1.624 39.538 38.460 -0.909 0.000 1.259 186 Y HN 0.712 nan 8.280 nan 0.000 0.461 187 Q N 2.865 122.219 119.800 -0.743 0.000 2.522 187 Q HA 0.736 5.075 4.340 -0.002 0.000 0.285 187 Q C -1.707 174.192 176.000 -0.167 0.000 0.982 187 Q CA -1.232 54.307 55.803 -0.439 0.000 0.805 187 Q CB 2.115 30.683 28.738 -0.284 0.000 1.457 187 Q HN 0.842 nan 8.270 nan 0.000 0.394 188 G N 0.317 109.152 108.800 0.058 0.000 2.537 188 G HA2 0.638 4.597 3.960 -0.002 0.000 0.323 188 G HA3 0.638 4.597 3.960 -0.002 0.000 0.323 188 G C -1.194 173.800 174.900 0.157 0.000 1.207 188 G CA -0.793 44.402 45.100 0.157 0.000 0.976 188 G HN 0.401 nan 8.290 nan 0.000 0.487 189 V N -0.083 119.952 119.914 0.202 0.000 2.555 189 V HA 0.841 4.960 4.120 -0.002 0.000 0.302 189 V C 0.740 176.949 176.094 0.192 0.000 1.038 189 V CA 0.100 62.472 62.300 0.120 0.000 0.887 189 V CB 1.399 33.233 31.823 0.018 0.000 0.991 189 V HN 1.106 nan 8.190 nan 0.000 0.434 190 G N 2.370 111.256 108.800 0.143 0.000 3.140 190 G HA2 0.466 4.425 3.960 -0.002 0.000 0.271 190 G HA3 0.466 4.425 3.960 -0.002 0.000 0.271 190 G C 0.205 175.149 174.900 0.073 0.000 1.370 190 G CA -0.464 44.762 45.100 0.209 0.000 1.014 190 G HN 0.444 nan 8.290 nan 0.000 0.541 191 K N -0.314 120.144 120.400 0.098 0.000 2.097 191 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 191 K C 2.440 179.060 176.600 0.033 0.000 1.049 191 K CA 1.657 57.971 56.287 0.045 0.000 0.933 191 K CB -0.791 31.743 32.500 0.057 0.000 0.717 191 K HN 0.501 nan 8.250 nan 0.000 0.442 192 V N -3.072 116.881 119.914 0.064 0.000 3.541 192 V HA 0.309 4.428 4.120 -0.002 0.000 0.267 192 V C 0.913 176.973 176.094 -0.057 0.000 1.213 192 V CA 0.779 63.096 62.300 0.028 0.000 1.149 192 V CB -0.394 31.477 31.823 0.080 0.000 0.822 192 V HN 0.364 nan 8.190 nan 0.000 0.462 193 G N -0.717 108.011 108.800 -0.121 0.000 2.278 193 G HA2 0.325 4.284 3.960 -0.002 0.000 0.265 193 G HA3 0.325 4.284 3.960 -0.002 0.000 0.265 193 G C -0.015 174.719 174.900 -0.276 0.000 1.329 193 G CA -0.323 44.678 45.100 -0.165 0.000 1.017 193 G HN 1.136 nan 8.290 nan 0.000 0.472 194 G N -0.566 108.102 108.800 -0.220 0.000 2.403 194 G HA2 0.529 4.488 3.960 -0.002 0.000 0.259 194 G HA3 0.529 4.488 3.960 -0.002 0.000 0.259 194 G C -0.624 174.093 174.900 -0.306 0.000 1.244 194 G CA -0.226 44.763 45.100 -0.185 0.000 0.849 194 G HN 0.645 nan 8.290 nan 0.000 0.532 195 H N 1.151 120.268 119.070 0.078 0.000 2.673 195 H HA 0.504 5.059 4.556 -0.002 0.000 0.293 195 H C 0.336 175.727 175.328 0.105 0.000 1.065 195 H CA -0.304 55.825 56.048 0.134 0.000 1.236 195 H CB 1.156 31.032 29.762 0.191 0.000 1.389 195 H HN 0.654 nan 8.280 nan 0.000 0.481 196 A N 3.717 126.595 122.820 0.097 0.000 2.269 196 A HA 0.778 5.097 4.320 -0.002 0.000 0.319 196 A C -0.669 176.923 177.584 0.015 0.000 1.110 196 A CA -0.415 51.509 52.037 -0.188 0.000 0.847 196 A CB 0.664 19.452 19.000 -0.354 0.000 1.161 196 A HN 0.585 nan 8.150 nan 0.000 0.497 197 F N -1.928 117.858 119.950 -0.272 0.000 2.817 197 F HA 0.649 5.175 4.527 -0.002 0.000 0.317 197 F C -1.295 174.285 175.800 -0.367 0.000 1.168 197 F CA -1.295 56.535 58.000 -0.284 0.000 0.911 197 F CB 0.905 39.668 39.000 -0.395 0.000 1.337 197 F HN 0.337 nan 8.300 nan 0.000 0.464 198 V N 2.546 122.425 119.914 -0.058 0.000 2.459 198 V HA 0.461 4.580 4.120 -0.002 0.000 0.295 198 V C -0.159 175.868 176.094 -0.112 0.000 1.029 198 V CA -0.677 61.546 62.300 -0.129 0.000 0.874 198 V CB 1.622 33.363 31.823 -0.137 0.000 0.985 198 V HN 0.646 nan 8.190 nan 0.000 0.438 199 I N 5.110 125.609 120.570 -0.119 0.000 2.312 199 I HA 0.367 4.536 4.170 -0.002 0.000 0.290 199 I C -0.019 176.041 176.117 -0.095 0.000 1.008 199 I CA -0.067 61.164 61.300 -0.114 0.000 1.226 199 I CB 1.454 39.351 38.000 -0.172 0.000 1.371 199 I HN 0.818 nan 8.210 nan 0.000 0.468 200 D N 4.209 124.577 120.400 -0.053 0.000 2.582 200 D HA 0.292 4.932 4.640 -0.002 0.000 0.246 200 D C -0.003 176.271 176.300 -0.044 0.000 1.334 200 D CA -0.203 53.740 54.000 -0.094 0.000 0.805 200 D CB 0.922 41.624 40.800 -0.162 0.000 1.087 200 D HN 0.571 nan 8.370 nan 0.000 0.499 201 G N -0.820 108.018 108.800 0.063 0.000 2.506 201 G HA2 0.644 4.603 3.960 -0.002 0.000 0.292 201 G HA3 0.644 4.603 3.960 -0.002 0.000 0.292 201 G C -1.976 173.039 174.900 0.192 0.000 1.425 201 G CA -0.314 44.844 45.100 0.097 0.000 0.788 201 G HN 0.502 nan 8.290 nan 0.000 0.490 202 A N -0.203 122.716 122.820 0.166 0.000 2.520 202 A HA 0.670 4.989 4.320 -0.002 0.000 0.298 202 A C 0.063 177.683 177.584 0.059 0.000 1.051 202 A CA 0.232 52.291 52.037 0.037 0.000 0.690 202 A CB 1.775 20.662 19.000 -0.188 0.000 1.281 202 A HN 0.975 nan 8.150 nan 0.000 0.402 203 D N 0.970 121.336 120.400 -0.056 0.000 2.340 203 D HA 0.242 4.881 4.640 -0.002 0.000 0.220 203 D C 1.142 177.320 176.300 -0.204 0.000 1.039 203 D CA 0.948 54.766 54.000 -0.303 0.000 0.866 203 D CB 0.010 40.389 40.800 -0.703 0.000 0.913 203 D HN 1.789 nan 8.370 nan 0.000 0.523 204 G N 0.885 109.597 108.800 -0.146 0.000 2.155 204 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.257 204 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.257 204 G C 0.734 175.587 174.900 -0.079 0.000 0.983 204 G CA 0.230 45.265 45.100 -0.108 0.000 0.676 204 G HN 0.479 nan 8.290 nan 0.000 0.528 205 R N -0.891 119.577 120.500 -0.054 0.000 2.637 205 R HA 0.342 4.681 4.340 -0.002 0.000 0.446 205 R C 0.951 177.366 176.300 0.192 0.000 1.024 205 R CA -0.039 56.082 56.100 0.036 0.000 1.080 205 R CB 0.229 30.517 30.300 -0.020 0.000 1.421 205 R HN 0.185 nan 8.270 nan 0.000 0.593 206 N N -0.816 117.920 118.700 0.061 0.000 2.979 206 N HA -0.172 4.567 4.740 -0.002 0.000 0.234 206 N C -1.144 174.328 175.510 -0.062 0.000 0.938 206 N CA 1.104 54.155 53.050 0.002 0.000 0.961 206 N CB -0.975 37.514 38.487 0.003 0.000 1.089 206 N HN 0.115 nan 8.380 nan 0.000 0.576 207 F N 0.011 119.874 119.950 -0.144 0.000 2.450 207 F HA 0.582 5.108 4.527 -0.002 0.000 0.332 207 F C 0.287 176.040 175.800 -0.078 0.000 1.093 207 F CA -0.637 57.367 58.000 0.007 0.000 1.003 207 F CB 0.858 39.887 39.000 0.049 0.000 1.151 207 F HN -0.170 nan 8.300 nan 0.000 0.474 208 Y N 0.738 121.242 120.300 0.340 0.000 2.468 208 Y HA 0.288 4.837 4.550 -0.002 0.000 0.342 208 Y C 0.162 176.158 175.900 0.161 0.000 1.021 208 Y CA -0.912 57.323 58.100 0.226 0.000 1.079 208 Y CB 1.108 39.584 38.460 0.026 0.000 1.226 208 Y HN 0.482 nan 8.280 nan 0.000 0.460 209 H N 2.703 121.803 119.070 0.051 0.000 2.646 209 H HA 0.470 5.025 4.556 -0.002 0.000 0.325 209 H C -1.269 173.916 175.328 -0.238 0.000 1.075 209 H CA 0.031 55.853 56.048 -0.377 0.000 1.421 209 H CB 0.817 30.253 29.762 -0.542 0.000 1.461 209 H HN 0.467 nan 8.280 nan 0.000 0.525 210 V N 5.797 125.223 119.914 -0.814 0.000 2.628 210 V HA 0.124 4.243 4.120 -0.002 0.000 0.306 210 V C 0.265 175.856 176.094 -0.837 0.000 1.045 210 V CA -1.029 60.789 62.300 -0.803 0.000 0.905 210 V CB 1.798 32.863 31.823 -1.263 0.000 0.997 210 V HN 0.740 nan 8.190 nan 0.000 0.436 211 N N 2.491 120.847 118.700 -0.573 0.000 2.518 211 N HA 0.241 4.980 4.740 -0.002 0.000 0.254 211 N C -0.064 175.281 175.510 -0.275 0.000 0.979 211 N CA -0.522 52.352 53.050 -0.293 0.000 0.930 211 N CB 1.197 39.602 38.487 -0.136 0.000 1.152 211 N HN 0.712 nan 8.380 nan 0.000 0.505 212 W N 2.460 123.744 121.300 -0.027 0.000 2.937 212 W HA 0.230 4.889 4.660 -0.002 0.000 0.245 212 W C 1.657 178.177 176.519 0.002 0.000 1.306 212 W CA 0.212 57.577 57.345 0.034 0.000 1.470 212 W CB 0.269 29.791 29.460 0.104 0.000 1.132 212 W HN 0.780 nan 8.180 nan 0.000 0.675 213 G N -0.846 108.025 108.800 0.118 0.000 2.176 213 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.252 213 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.252 213 G C -0.134 174.596 174.900 -0.283 0.000 1.024 213 G CA 0.009 45.048 45.100 -0.102 0.000 0.755 213 G HN 0.471 nan 8.290 nan 0.000 0.507 214 W N -0.272 121.112 121.300 0.140 0.000 2.570 214 W HA 0.481 5.140 4.660 -0.002 0.000 0.410 214 W C 1.494 178.081 176.519 0.114 0.000 0.889 214 W CA -0.114 57.294 57.345 0.106 0.000 2.386 214 W CB 0.692 30.206 29.460 0.090 0.000 1.228 214 W HN 1.054 nan 8.180 nan 0.000 0.692 215 G N -0.073 108.887 108.800 0.267 0.000 2.225 215 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.254 215 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.254 215 G C 1.022 176.067 174.900 0.241 0.000 0.988 215 G CA 0.380 45.636 45.100 0.261 0.000 0.625 215 G HN 1.047 nan 8.290 nan 0.000 0.527 216 G N -1.982 106.978 108.800 0.268 0.000 2.797 216 G HA2 0.176 4.135 3.960 -0.002 0.000 0.195 216 G HA3 0.176 4.135 3.960 -0.002 0.000 0.195 216 G C 0.859 175.891 174.900 0.220 0.000 1.026 216 G CA 0.979 46.216 45.100 0.228 0.000 0.759 216 G HN 1.922 nan 8.290 nan 0.000 0.475 217 V N 1.716 121.755 119.914 0.208 0.000 2.694 217 V HA 0.395 4.514 4.120 -0.002 0.000 0.306 217 V C 1.485 177.697 176.094 0.197 0.000 1.054 217 V CA 2.367 64.762 62.300 0.159 0.000 1.161 217 V CB 0.957 32.840 31.823 0.100 0.000 0.916 217 V HN 1.553 nan 8.190 nan 0.000 0.490 218 S N 2.247 118.044 115.700 0.163 0.000 2.769 218 S HA -0.179 4.290 4.470 -0.002 0.000 0.264 218 S C 0.199 175.104 174.600 0.508 0.000 1.288 218 S CA 1.243 59.567 58.200 0.207 0.000 1.378 218 S CB -1.461 61.671 63.200 -0.113 0.000 1.702 218 S HN 1.030 nan 8.310 nan 0.000 0.656 219 D N 1.203 121.867 120.400 0.440 0.000 2.472 219 D HA 0.540 5.179 4.640 -0.002 0.000 0.237 219 D C 0.851 177.260 176.300 0.182 0.000 1.141 219 D CA 1.727 55.898 54.000 0.285 0.000 0.875 219 D CB 0.641 41.545 40.800 0.173 0.000 1.192 219 D HN 0.626 nan 8.370 nan 0.000 0.450 220 G N -0.127 108.638 108.800 -0.058 0.000 2.360 220 G HA2 0.296 4.255 3.960 -0.002 0.000 0.276 220 G HA3 0.296 4.255 3.960 -0.002 0.000 0.276 220 G C -1.656 172.961 174.900 -0.472 0.000 1.256 220 G CA -0.953 44.034 45.100 -0.190 0.000 0.890 220 G HN 0.250 nan 8.290 nan 0.000 0.486 221 F N 0.233 120.057 119.950 -0.209 0.000 2.420 221 F HA 0.813 5.339 4.527 -0.001 0.000 0.342 221 F C -0.342 175.302 175.800 -0.260 0.000 1.113 221 F CA -0.319 57.641 58.000 -0.067 0.000 1.059 221 F CB 1.720 40.716 39.000 -0.007 0.000 1.128 221 F HN 0.229 nan 8.300 nan 0.000 0.475 222 F N 1.070 121.234 119.950 0.356 0.000 2.588 222 F HA 0.557 5.083 4.527 -0.002 0.000 0.310 222 F C -0.002 175.849 175.800 0.084 0.000 1.082 222 F CA -1.261 56.882 58.000 0.240 0.000 0.929 222 F CB 1.720 40.766 39.000 0.076 0.000 1.254 222 F HN 0.251 nan 8.300 nan 0.000 0.455 223 R N 1.998 122.495 120.500 -0.005 0.000 2.539 223 R HA 0.324 4.663 4.340 -0.002 0.000 0.275 223 R C 0.874 177.205 176.300 0.052 0.000 1.077 223 R CA -0.462 55.527 56.100 -0.186 0.000 1.097 223 R CB 0.615 30.711 30.300 -0.340 0.000 1.018 223 R HN 0.733 nan 8.270 nan 0.000 0.483 224 L N 1.077 122.342 121.223 0.069 0.000 2.376 224 L HA -0.012 4.327 4.340 -0.002 0.000 0.219 224 L C 0.873 177.794 176.870 0.084 0.000 1.133 224 L CA 1.337 56.211 54.840 0.057 0.000 0.816 224 L CB -0.660 41.436 42.059 0.062 0.000 0.933 224 L HN 0.930 nan 8.230 nan 0.000 0.449 225 D N -2.449 117.984 120.400 0.056 0.000 0.000 225 D HA 0.609 5.248 4.640 -0.002 0.000 0.000 225 D C -0.362 nan 176.300 nan 0.000 0.000 225 D CA -0.014 54.016 54.000 0.051 0.000 0.000 225 D CB 0.862 nan 40.800 nan 0.000 0.000 225 D HN -0.076 nan 8.370 nan 0.000 0.000 226 A N -0.654 122.190 122.820 0.040 0.000 0.000 226 A HA 0.488 4.807 4.320 -0.002 0.000 0.000 226 A C -0.571 177.037 177.584 0.039 0.000 0.000 226 A CA -0.089 51.971 52.037 0.040 0.000 0.000 226 A CB -0.560 18.478 19.000 0.063 0.000 0.000 226 A HN 1.265 nan 8.150 nan 0.000 0.000 227 L N 1.331 122.574 121.223 0.033 0.000 2.375 227 L HA 0.528 4.867 4.340 -0.002 0.000 0.271 227 L C 0.041 176.927 176.870 0.026 0.000 1.107 227 L CA -0.163 54.696 54.840 0.032 0.000 0.806 227 L CB 1.059 43.134 42.059 0.026 0.000 1.146 227 L HN 0.384 nan 8.230 nan 0.000 0.447 228 N N 4.359 123.075 118.700 0.025 0.000 2.446 228 N HA 0.420 5.159 4.740 -0.002 0.000 0.265 228 N C -2.397 173.126 175.510 0.021 0.000 0.975 228 N CA -1.166 51.897 53.050 0.023 0.000 0.928 228 N CB 1.171 39.672 38.487 0.022 0.000 1.160 228 N HN 0.468 nan 8.380 nan 0.000 0.495 242 N N 2.954 121.157 118.700 -0.827 0.000 2.235 242 N HA 0.232 4.971 4.740 -0.002 0.000 0.231 242 N C 0.988 175.944 175.510 -0.923 0.000 1.177 242 N CA 0.235 52.863 53.050 -0.705 0.000 0.874 242 N CB 0.723 38.927 38.487 -0.472 0.000 1.097 242 N HN 1.330 nan 8.380 nan 0.000 0.518 243 G N 1.266 108.924 108.800 -1.904 0.000 2.321 243 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.287 243 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.287 243 G C -0.174 174.583 174.900 -0.238 0.000 1.018 243 G CA 0.491 44.994 45.100 -0.996 0.000 0.855 243 G HN 0.490 nan 8.290 nan 0.000 0.507 244 Y N -2.803 117.308 120.300 -0.315 0.000 3.515 244 Y HA -0.277 4.272 4.550 -0.001 0.000 0.214 244 Y C 1.354 177.150 175.900 -0.172 0.000 1.166 244 Y CA 1.161 59.165 58.100 -0.160 0.000 1.435 244 Y CB -2.337 36.097 38.460 -0.044 0.000 1.414 244 Y HN 0.714 nan 8.280 nan 0.000 0.608 245 Q N 0.722 120.429 119.800 -0.155 0.000 2.395 245 Q HA 0.417 4.756 4.340 -0.002 0.000 0.271 245 Q C 0.590 176.443 176.000 -0.244 0.000 1.026 245 Q CA 0.608 56.297 55.803 -0.190 0.000 0.900 245 Q CB 0.959 29.590 28.738 -0.178 0.000 1.266 245 Q HN 0.533 nan 8.270 nan 0.000 0.430 246 S N -0.325 115.214 115.700 -0.269 0.000 2.688 246 S HA 0.925 5.394 4.470 -0.002 0.000 0.275 246 S C -1.437 172.996 174.600 -0.277 0.000 1.175 246 S CA -0.519 57.600 58.200 -0.134 0.000 0.818 246 S CB 1.827 64.995 63.200 -0.052 0.000 1.157 246 S HN 0.779 nan 8.310 nan 0.000 0.482 247 A N -0.122 122.637 122.820 -0.103 0.000 2.602 247 A HA 0.798 5.117 4.320 -0.002 0.000 0.290 247 A C -1.713 175.825 177.584 -0.076 0.000 1.114 247 A CA -0.736 51.199 52.037 -0.170 0.000 0.683 247 A CB 1.355 20.149 19.000 -0.344 0.000 1.281 247 A HN 1.364 nan 8.150 nan 0.000 0.416 248 V N 1.384 121.280 119.914 -0.030 0.000 2.407 248 V HA 0.598 4.717 4.120 -0.002 0.000 0.291 248 V C 0.072 176.057 176.094 -0.181 0.000 1.018 248 V CA -0.268 61.947 62.300 -0.141 0.000 0.842 248 V CB 1.007 32.714 31.823 -0.194 0.000 0.996 248 V HN 1.307 nan 8.190 nan 0.000 0.426 249 V N 1.572 121.297 119.914 -0.315 0.000 3.204 249 V HA 1.034 5.153 4.120 -0.002 0.000 0.316 249 V C 0.982 176.955 176.094 -0.200 0.000 1.160 249 V CA -0.132 62.009 62.300 -0.265 0.000 1.044 249 V CB 1.258 32.893 31.823 -0.314 0.000 1.136 249 V HN 1.524 nan 8.190 nan 0.000 0.455 250 G N 0.476 109.226 108.800 -0.084 0.000 2.160 250 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.251 250 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.251 250 G C -0.111 174.791 174.900 0.004 0.000 1.008 250 G CA 0.404 45.510 45.100 0.009 0.000 0.724 250 G HN 1.010 nan 8.290 nan 0.000 0.514 251 I N 0.961 121.517 120.570 -0.023 0.000 2.363 251 I HA 0.415 4.584 4.170 -0.002 0.000 0.292 251 I C 0.657 176.728 176.117 -0.077 0.000 1.075 251 I CA 0.331 61.618 61.300 -0.021 0.000 1.333 251 I CB 0.479 38.449 38.000 -0.049 0.000 1.415 251 I HN 0.443 nan 8.210 nan 0.000 0.502 252 K N 5.858 126.219 120.400 -0.064 0.000 2.625 252 K HA 0.571 4.890 4.320 -0.002 0.000 0.284 252 K C -3.270 173.128 176.600 -0.337 0.000 0.984 252 K CA -1.611 54.477 56.287 -0.332 0.000 0.865 252 K CB 1.291 33.682 32.500 -0.180 0.000 1.468 252 K HN -0.021 nan 8.250 nan 0.000 0.407 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 62.486 63.100 -1.023 0.000 0.800 253 P CB 0.000 30.873 31.700 -1.378 0.000 0.726