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 2qtn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHKQGRDI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 2 R N 1.897 122.351 120.500 -0.076 0.000 2.491 2 R HA 0.443 4.787 4.340 0.007 0.000 0.283 2 R C -0.876 175.332 176.300 -0.154 0.000 1.072 2 R CA -0.370 55.674 56.100 -0.094 0.000 1.048 2 R CB 0.719 30.972 30.300 -0.077 0.000 0.983 2 R HN 0.457 nan 8.270 nan 0.000 0.450 3 K N 3.663 123.984 120.400 -0.131 0.000 2.248 3 K HA 0.340 4.664 4.320 0.007 0.000 0.281 3 K C -0.390 176.067 176.600 -0.238 0.000 1.054 3 K CA -0.198 56.002 56.287 -0.144 0.000 0.903 3 K CB 0.989 33.396 32.500 -0.155 0.000 1.077 3 K HN 0.483 nan 8.250 nan 0.000 0.474 4 I N 1.606 121.999 120.570 -0.295 0.000 2.509 4 I HA 0.289 4.463 4.170 0.007 0.000 0.293 4 I C 0.402 176.397 176.117 -0.203 0.000 1.020 4 I CA -0.894 60.182 61.300 -0.373 0.000 1.088 4 I CB 2.173 39.721 38.000 -0.753 0.000 1.267 4 I HN 0.646 nan 8.210 nan 0.000 0.430 5 G N 5.455 114.141 108.800 -0.189 0.000 2.389 5 G HA2 0.658 4.623 3.960 0.007 0.000 0.317 5 G HA3 0.658 4.623 3.960 0.007 0.000 0.317 5 G C -1.063 173.740 174.900 -0.162 0.000 1.137 5 G CA -0.292 44.745 45.100 -0.105 0.000 0.870 5 G HN 0.551 nan 8.290 nan 0.000 0.496 6 I N -0.261 120.198 120.570 -0.185 0.000 2.582 6 I HA 0.689 4.863 4.170 0.007 0.000 0.292 6 I C -1.084 174.715 176.117 -0.529 0.000 1.066 6 I CA -1.360 59.781 61.300 -0.265 0.000 1.053 6 I CB 2.021 39.933 38.000 -0.146 0.000 1.241 6 I HN 0.369 nan 8.210 nan 0.000 0.421 7 I N 6.515 126.785 120.570 -0.499 0.000 2.411 7 I HA 0.646 4.821 4.170 0.007 0.000 0.284 7 I C 0.499 176.464 176.117 -0.253 0.000 1.012 7 I CA -0.518 60.491 61.300 -0.485 0.000 1.119 7 I CB 1.557 39.238 38.000 -0.531 0.000 1.261 7 I HN 0.896 nan 8.210 nan 0.000 0.448 8 G N 3.483 112.109 108.800 -0.291 0.000 2.491 8 G HA2 0.861 4.825 3.960 0.007 0.000 0.327 8 G HA3 0.861 4.825 3.960 0.007 0.000 0.327 8 G C -0.375 174.397 174.900 -0.212 0.000 1.189 8 G CA -0.567 44.511 45.100 -0.037 0.000 0.956 8 G HN 0.873 nan 8.290 nan 0.000 0.491 9 G N -1.653 106.950 108.800 -0.327 0.000 2.320 9 G HA2 0.472 4.436 3.960 0.007 0.000 0.297 9 G HA3 0.472 4.436 3.960 0.007 0.000 0.297 9 G C 0.642 175.233 174.900 -0.515 0.000 1.344 9 G CA 0.898 45.657 45.100 -0.568 0.000 0.851 9 G HN 1.263 nan 8.290 nan 0.000 0.567 10 T N -2.621 111.714 114.554 -0.365 0.000 2.942 10 T HA 0.157 4.512 4.350 0.007 0.000 0.265 10 T C 1.326 176.006 174.700 -0.034 0.000 1.062 10 T CA 1.608 63.625 62.100 -0.138 0.000 1.139 10 T CB -0.394 68.434 68.868 -0.065 0.000 0.883 10 T HN 1.472 nan 8.240 nan 0.000 0.468 11 F N 1.507 121.410 119.950 -0.079 0.000 2.969 11 F HA -0.115 4.416 4.527 0.007 0.000 0.273 11 F C 0.038 175.820 175.800 -0.030 0.000 0.986 11 F CA 0.379 58.291 58.000 -0.148 0.000 0.926 11 F CB -1.943 36.920 39.000 -0.228 0.000 0.887 11 F HN 0.314 nan 8.300 nan 0.000 0.816 12 D N 0.994 121.472 120.400 0.130 0.000 2.613 12 D HA 0.286 4.930 4.640 0.007 0.000 0.312 12 D C -2.525 173.849 176.300 0.125 0.000 1.202 12 D CA -1.661 52.448 54.000 0.182 0.000 0.825 12 D CB 1.222 42.117 40.800 0.157 0.000 1.113 12 D HN 0.039 nan 8.370 nan 0.000 0.502 13 P HA 0.499 nan 4.420 nan 0.000 0.286 13 P C -2.916 174.498 177.300 0.190 0.000 1.292 13 P CA -1.823 61.396 63.100 0.197 0.000 0.842 13 P CB 1.629 33.462 31.700 0.222 0.000 1.207 14 P HA 0.231 nan 4.420 nan 0.000 0.276 14 P C -0.833 176.548 177.300 0.136 0.000 1.244 14 P CA 0.432 63.630 63.100 0.164 0.000 0.801 14 P CB 0.401 32.123 31.700 0.038 0.000 1.006 15 H N -2.275 117.035 119.070 0.399 0.000 2.942 15 H HA 0.326 4.886 4.556 0.007 0.000 0.316 15 H C 0.319 175.659 175.328 0.019 0.000 1.323 15 H CA -0.802 55.276 56.048 0.050 0.000 1.144 15 H CB -0.434 29.297 29.762 -0.051 0.000 1.866 15 H HN 0.161 nan 8.280 nan 0.000 0.545 16 Y N 0.024 120.521 120.300 0.329 0.000 2.403 16 Y HA -0.067 4.487 4.550 0.007 0.000 0.291 16 Y C 2.527 178.630 175.900 0.338 0.000 1.143 16 Y CA 1.168 59.466 58.100 0.330 0.000 1.257 16 Y CB -0.085 38.633 38.460 0.429 0.000 0.984 16 Y HN 0.905 nan 8.280 nan 0.000 0.550 17 G N -1.130 107.902 108.800 0.385 0.000 2.422 17 G HA2 -0.235 3.729 3.960 0.007 0.000 0.218 17 G HA3 -0.235 3.729 3.960 0.007 0.000 0.218 17 G C 1.004 176.039 174.900 0.226 0.000 1.140 17 G CA 0.989 46.218 45.100 0.216 0.000 0.775 17 G HN 0.468 nan 8.290 nan 0.000 0.545 18 H N -0.156 119.086 119.070 0.287 0.000 2.333 18 H HA 0.140 4.700 4.556 0.007 0.000 0.302 18 H C 2.623 178.069 175.328 0.197 0.000 1.075 18 H CA 0.910 57.054 56.048 0.159 0.000 1.348 18 H CB -0.006 29.878 29.762 0.204 0.000 1.393 18 H HN 0.206 nan 8.280 nan 0.000 0.509 19 L N -0.126 121.328 121.223 0.384 0.000 2.005 19 L HA -0.167 4.177 4.340 0.007 0.000 0.207 19 L C 2.389 179.450 176.870 0.320 0.000 1.072 19 L CA 0.667 55.699 54.840 0.320 0.000 0.744 19 L CB -0.358 41.910 42.059 0.348 0.000 0.895 19 L HN 0.248 nan 8.230 nan 0.000 0.433 20 L N 0.304 121.744 121.223 0.361 0.000 1.990 20 L HA -0.243 4.101 4.340 0.007 0.000 0.213 20 L C 2.365 179.377 176.870 0.236 0.000 1.072 20 L CA 1.841 56.867 54.840 0.309 0.000 0.755 20 L CB -0.482 41.772 42.059 0.325 0.000 0.889 20 L HN 0.095 nan 8.230 nan 0.000 0.432 21 I N -0.372 120.313 120.570 0.191 0.000 2.163 21 I HA -0.343 3.831 4.170 0.007 0.000 0.243 21 I C 2.605 178.778 176.117 0.092 0.000 1.085 21 I CA 1.303 62.678 61.300 0.125 0.000 1.347 21 I CB -0.681 37.366 38.000 0.078 0.000 1.044 21 I HN 0.441 nan 8.210 nan 0.000 0.408 22 A N 0.872 123.704 122.820 0.020 0.000 1.877 22 A HA -0.297 4.028 4.320 0.007 0.000 0.216 22 A C 2.046 179.774 177.584 0.239 0.000 1.186 22 A CA 2.481 54.472 52.037 -0.078 0.000 0.620 22 A CB -0.972 17.693 19.000 -0.558 0.000 0.822 22 A HN 0.500 nan 8.150 nan 0.000 0.443 23 N N -0.397 118.541 118.700 0.397 0.000 2.043 23 N HA -0.186 4.558 4.740 0.007 0.000 0.193 23 N C 1.720 177.546 175.510 0.526 0.000 1.037 23 N CA 1.866 55.260 53.050 0.572 0.000 0.851 23 N CB -0.218 38.570 38.487 0.502 0.000 1.027 23 N HN 0.415 nan 8.380 nan 0.000 0.422 24 E N 0.019 120.422 120.200 0.338 0.000 2.048 24 E HA -0.172 4.183 4.350 0.007 0.000 0.202 24 E C 2.133 178.882 176.600 0.249 0.000 1.021 24 E CA 1.445 57.999 56.400 0.257 0.000 0.825 24 E CB -0.787 29.017 29.700 0.174 0.000 0.756 24 E HN 0.282 nan 8.360 nan 0.000 0.454 25 V N 0.967 121.003 119.914 0.202 0.000 2.407 25 V HA -0.253 3.871 4.120 0.007 0.000 0.248 25 V C 2.226 178.412 176.094 0.153 0.000 1.055 25 V CA 1.776 64.161 62.300 0.142 0.000 1.049 25 V CB -0.763 31.112 31.823 0.086 0.000 0.662 25 V HN 0.234 nan 8.190 nan 0.000 0.455 26 Y N 1.516 121.880 120.300 0.107 0.000 2.081 26 Y HA -0.336 4.218 4.550 0.007 0.000 0.280 26 Y C 2.540 178.433 175.900 -0.012 0.000 1.163 26 Y CA 2.409 60.542 58.100 0.056 0.000 1.135 26 Y CB -0.547 38.005 38.460 0.153 0.000 0.970 26 Y HN 0.423 nan 8.280 nan 0.000 0.498 27 H N -0.982 118.122 119.070 0.057 0.000 2.403 27 H HA 0.129 4.689 4.556 0.008 0.000 0.298 27 H C 2.290 177.586 175.328 -0.053 0.000 1.059 27 H CA 1.107 57.120 56.048 -0.059 0.000 1.363 27 H CB -0.390 29.414 29.762 0.070 0.000 1.410 27 H HN 0.420 nan 8.280 nan 0.000 0.528 28 A N 0.672 123.567 122.820 0.125 0.000 1.902 28 A HA -0.081 4.243 4.320 0.007 0.000 0.217 28 A C 1.684 179.275 177.584 0.011 0.000 1.181 28 A CA 1.378 53.455 52.037 0.067 0.000 0.623 28 A CB -0.390 18.657 19.000 0.079 0.000 0.818 28 A HN 0.369 nan 8.150 nan 0.000 0.443 29 L N -1.650 119.553 121.223 -0.033 0.000 2.857 29 L HA 0.228 4.573 4.340 0.007 0.000 0.249 29 L C -0.522 176.258 176.870 -0.149 0.000 1.172 29 L CA -0.338 54.457 54.840 -0.075 0.000 0.980 29 L CB -0.666 41.336 42.059 -0.095 0.000 1.299 29 L HN 0.354 nan 8.230 nan 0.000 0.535 30 N N 1.641 120.228 118.700 -0.188 0.000 2.607 30 N HA -0.177 4.568 4.740 0.007 0.000 0.285 30 N C -0.738 174.595 175.510 -0.295 0.000 1.151 30 N CA 0.349 53.230 53.050 -0.282 0.000 0.749 30 N CB -0.891 37.485 38.487 -0.185 0.000 0.923 30 N HN 0.308 nan 8.380 nan 0.000 0.552 31 L N 0.534 121.547 121.223 -0.350 0.000 2.416 31 L HA 0.286 4.630 4.340 0.007 0.000 0.262 31 L C 1.673 178.477 176.870 -0.109 0.000 1.093 31 L CA -0.937 53.771 54.840 -0.220 0.000 0.801 31 L CB 0.724 42.710 42.059 -0.122 0.000 1.191 31 L HN 0.238 nan 8.230 nan 0.000 0.459 32 E N 1.055 121.240 120.200 -0.025 0.000 2.112 32 E HA -0.054 4.300 4.350 0.007 0.000 0.190 32 E C -0.082 176.684 176.600 0.276 0.000 0.979 32 E CA 0.765 57.209 56.400 0.074 0.000 0.814 32 E CB 0.154 29.861 29.700 0.011 0.000 0.762 32 E HN 0.747 nan 8.360 nan 0.000 0.460 33 E N -1.661 118.681 120.200 0.236 0.000 2.427 33 E HA 0.445 4.799 4.350 0.007 0.000 0.279 33 E C -1.280 175.430 176.600 0.183 0.000 1.120 33 E CA -0.669 55.913 56.400 0.303 0.000 0.869 33 E CB 1.238 31.117 29.700 0.298 0.000 1.393 33 E HN -0.181 nan 8.360 nan 0.000 0.443 34 V N 0.808 120.890 119.914 0.281 0.000 2.540 34 V HA 0.441 4.565 4.120 0.007 0.000 0.302 34 V C -1.192 175.121 176.094 0.366 0.000 1.035 34 V CA -0.625 61.764 62.300 0.148 0.000 0.873 34 V CB 1.269 33.106 31.823 0.024 0.000 0.992 34 V HN 0.548 nan 8.190 nan 0.000 0.428 35 W N 3.532 124.836 121.300 0.007 0.000 2.520 35 W HA 0.641 5.305 4.660 0.007 0.000 0.323 35 W C -0.680 175.782 176.519 -0.095 0.000 1.062 35 W CA -1.744 55.628 57.345 0.045 0.000 1.215 35 W CB 1.041 30.510 29.460 0.015 0.000 1.340 35 W HN 0.342 nan 8.180 nan 0.000 0.516 36 F N 4.005 123.937 119.950 -0.029 0.000 2.391 36 F HA 0.316 4.847 4.527 0.007 0.000 0.359 36 F C 0.124 175.821 175.800 -0.172 0.000 1.122 36 F CA -0.959 56.897 58.000 -0.239 0.000 1.120 36 F CB 0.666 39.267 39.000 -0.666 0.000 1.142 36 F HN -0.055 nan 8.300 nan 0.000 0.483 37 L N 7.470 128.780 121.223 0.146 0.000 2.297 37 L HA 0.578 4.922 4.340 0.007 0.000 0.277 37 L C -2.653 174.399 176.870 0.304 0.000 1.040 37 L CA -1.951 52.990 54.840 0.167 0.000 0.867 37 L CB 0.620 42.769 42.059 0.149 0.000 1.244 37 L HN 0.222 nan 8.230 nan 0.000 0.433 38 P HA 0.169 nan 4.420 nan 0.000 0.276 38 P C -1.153 176.217 177.300 0.118 0.000 1.230 38 P CA -0.183 63.086 63.100 0.282 0.000 0.776 38 P CB 0.494 32.282 31.700 0.147 0.000 0.888 39 N N 1.737 120.475 118.700 0.064 0.000 2.476 39 N HA 0.224 4.968 4.740 0.007 0.000 0.275 39 N C -0.132 175.363 175.510 -0.025 0.000 1.190 39 N CA -0.745 52.301 53.050 -0.006 0.000 0.977 39 N CB 0.639 39.090 38.487 -0.061 0.000 1.200 39 N HN 0.275 nan 8.380 nan 0.000 0.515 40 Q N 0.560 120.327 119.800 -0.055 0.000 2.417 40 Q HA 0.263 4.607 4.340 0.007 0.000 0.241 40 Q C -0.675 175.283 176.000 -0.070 0.000 1.008 40 Q CA -0.116 55.652 55.803 -0.058 0.000 0.901 40 Q CB 0.572 29.266 28.738 -0.072 0.000 1.259 40 Q HN 0.566 nan 8.270 nan 0.000 0.489 41 I N 5.604 126.140 120.570 -0.057 0.000 2.505 41 I HA 0.149 4.323 4.170 0.007 0.000 0.287 41 I C -1.793 174.274 176.117 -0.083 0.000 1.104 41 I CA -1.714 59.553 61.300 -0.056 0.000 1.387 41 I CB 0.553 38.531 38.000 -0.037 0.000 1.404 41 I HN 0.628 nan 8.210 nan 0.000 0.528 42 P HA 0.226 nan 4.420 nan 0.000 0.273 42 P C -2.538 174.683 177.300 -0.132 0.000 1.250 42 P CA -1.205 61.817 63.100 -0.130 0.000 0.793 42 P CB -0.296 31.329 31.700 -0.126 0.000 1.011 43 P HA 0.135 nan 4.420 nan 0.000 0.274 43 P C -0.609 176.500 177.300 -0.319 0.000 1.231 43 P CA 0.401 63.285 63.100 -0.360 0.000 0.790 43 P CB 0.005 31.357 31.700 -0.579 0.000 0.951 44 H N 0.245 119.308 119.070 -0.012 0.000 2.931 44 H HA -0.093 4.468 4.556 0.007 0.000 0.290 44 H C 0.406 175.730 175.328 -0.006 0.000 1.264 44 H CA 0.453 56.497 56.048 -0.007 0.000 1.140 44 H CB -1.740 28.020 29.762 -0.004 0.000 1.343 44 H HN 0.502 nan 8.280 nan 0.000 0.403 45 K N -0.239 120.204 120.400 0.072 0.000 2.474 45 K HA 0.112 4.436 4.320 0.007 0.000 0.204 45 K C 1.470 178.091 176.600 0.035 0.000 1.220 45 K CA 0.057 56.371 56.287 0.045 0.000 0.966 45 K CB 0.553 33.062 32.500 0.016 0.000 1.049 45 K HN 0.091 nan 8.250 nan 0.000 0.554 46 Q N 0.921 120.739 119.800 0.031 0.000 2.408 46 Q HA 0.076 4.421 4.340 0.007 0.000 0.214 46 Q C 1.196 177.212 176.000 0.027 0.000 0.957 46 Q CA 0.266 56.082 55.803 0.022 0.000 0.965 46 Q CB -0.465 28.281 28.738 0.014 0.000 0.991 46 Q HN 0.375 nan 8.270 nan 0.000 0.505 47 G N -0.840 107.981 108.800 0.035 0.000 2.880 47 G HA2 -0.018 3.946 3.960 0.007 0.000 0.209 47 G HA3 -0.018 3.946 3.960 0.007 0.000 0.209 47 G C 0.585 175.498 174.900 0.023 0.000 1.157 47 G CA -0.081 45.036 45.100 0.029 0.000 0.779 47 G HN 0.052 nan 8.290 nan 0.000 0.539 48 R N -0.365 120.149 120.500 0.024 0.000 3.236 48 R HA 0.392 4.736 4.340 0.007 0.000 0.234 48 R C -1.607 174.705 176.300 0.019 0.000 1.541 48 R CA -1.021 55.093 56.100 0.023 0.000 1.038 48 R CB -0.571 29.747 30.300 0.031 0.000 1.587 48 R HN 0.022 nan 8.270 nan 0.000 0.515 49 D N 0.240 120.653 120.400 0.021 0.000 2.359 49 D HA 0.426 5.070 4.640 0.007 0.000 0.230 49 D C -0.902 175.409 176.300 0.018 0.000 1.118 49 D CA -0.257 53.748 54.000 0.010 0.000 0.844 49 D CB 0.392 41.192 40.800 0.001 0.000 1.059 49 D HN 0.137 nan 8.370 nan 0.000 0.493 50 I N 2.306 122.881 120.570 0.010 0.000 2.530 50 I HA 0.245 4.420 4.170 0.007 0.000 0.297 50 I C 0.412 176.524 176.117 -0.008 0.000 1.011 50 I CA -0.552 60.760 61.300 0.020 0.000 1.107 50 I CB 2.109 40.124 38.000 0.024 0.000 1.285 50 I HN 0.277 nan 8.210 nan 0.000 0.436 51 T N 4.236 118.787 114.554 -0.005 0.000 2.902 51 T HA 0.161 4.515 4.350 0.007 0.000 0.301 51 T C 0.429 175.122 174.700 -0.013 0.000 1.012 51 T CA -0.236 61.840 62.100 -0.040 0.000 1.151 51 T CB 0.036 68.900 68.868 -0.007 0.000 0.946 51 T HN 0.734 nan 8.240 nan 0.000 0.542 52 S N 2.653 118.339 115.700 -0.023 0.000 2.603 52 S HA 0.171 4.645 4.470 0.007 0.000 0.268 52 S C 1.569 176.163 174.600 -0.009 0.000 1.317 52 S CA -1.005 57.187 58.200 -0.014 0.000 1.012 52 S CB 0.887 64.077 63.200 -0.017 0.000 0.926 52 S HN 0.377 nan 8.310 nan 0.000 0.539 53 V N 2.114 122.021 119.914 -0.012 0.000 2.380 53 V HA -0.186 3.939 4.120 0.007 0.000 0.251 53 V C 2.525 178.603 176.094 -0.026 0.000 1.063 53 V CA 2.439 64.730 62.300 -0.015 0.000 1.055 53 V CB -1.331 30.480 31.823 -0.019 0.000 0.657 53 V HN 0.898 nan 8.190 nan 0.000 0.455 54 E N 0.237 120.423 120.200 -0.024 0.000 2.097 54 E HA -0.194 4.160 4.350 0.007 0.000 0.196 54 E C 2.409 178.990 176.600 -0.031 0.000 1.000 54 E CA 1.871 58.256 56.400 -0.026 0.000 0.804 54 E CB -0.563 29.130 29.700 -0.011 0.000 0.740 54 E HN 0.552 nan 8.360 nan 0.000 0.454 55 S N 0.165 115.861 115.700 -0.007 0.000 2.371 55 S HA -0.069 4.405 4.470 0.007 0.000 0.224 55 S C 1.815 176.348 174.600 -0.110 0.000 1.029 55 S CA 0.968 59.169 58.200 0.001 0.000 0.978 55 S CB -0.146 63.103 63.200 0.082 0.000 0.833 55 S HN 0.203 nan 8.310 nan 0.000 0.466 56 R N 0.795 121.263 120.500 -0.053 0.000 2.105 56 R HA -0.025 4.320 4.340 0.007 0.000 0.239 56 R C 1.885 178.111 176.300 -0.123 0.000 1.135 56 R CA 0.949 57.021 56.100 -0.045 0.000 0.967 56 R CB -0.446 29.867 30.300 0.023 0.000 0.861 56 R HN 0.259 nan 8.270 nan 0.000 0.442 57 L N 0.959 122.105 121.223 -0.128 0.000 2.093 57 L HA -0.145 4.199 4.340 0.007 0.000 0.208 57 L C 2.397 179.129 176.870 -0.229 0.000 1.085 57 L CA 1.680 56.419 54.840 -0.167 0.000 0.755 57 L CB -1.039 40.945 42.059 -0.124 0.000 0.904 57 L HN 0.234 nan 8.230 nan 0.000 0.435 58 Q N -0.974 118.663 119.800 -0.271 0.000 2.079 58 Q HA -0.127 4.218 4.340 0.007 0.000 0.200 58 Q C 2.237 177.922 176.000 -0.525 0.000 0.974 58 Q CA 1.282 56.853 55.803 -0.386 0.000 0.840 58 Q CB -0.261 28.189 28.738 -0.480 0.000 0.898 58 Q HN 0.502 nan 8.270 nan 0.000 0.430 59 M N -0.057 119.192 119.600 -0.584 0.000 2.213 59 M HA -0.119 4.365 4.480 0.007 0.000 0.263 59 M C 2.200 178.315 176.300 -0.309 0.000 1.062 59 M CA 1.036 56.068 55.300 -0.448 0.000 1.105 59 M CB -0.240 32.188 32.600 -0.287 0.000 1.385 59 M HN 0.133 nan 8.290 nan 0.000 0.417 60 L N -0.056 120.979 121.223 -0.312 0.000 2.141 60 L HA -0.191 4.153 4.340 0.007 0.000 0.209 60 L C 2.431 179.077 176.870 -0.374 0.000 1.094 60 L CA 1.234 55.842 54.840 -0.386 0.000 0.763 60 L CB -0.236 41.550 42.059 -0.456 0.000 0.908 60 L HN 0.271 nan 8.230 nan 0.000 0.437 61 E N -0.077 119.944 120.200 -0.299 0.000 2.107 61 E HA -0.195 4.159 4.350 0.007 0.000 0.191 61 E C 2.025 178.501 176.600 -0.207 0.000 0.982 61 E CA 0.891 57.145 56.400 -0.243 0.000 0.809 61 E CB -0.031 29.555 29.700 -0.190 0.000 0.756 61 E HN 0.138 nan 8.360 nan 0.000 0.459 62 L N 0.558 121.657 121.223 -0.208 0.000 2.012 62 L HA -0.049 4.295 4.340 0.007 0.000 0.210 62 L C 2.324 179.109 176.870 -0.142 0.000 1.073 62 L CA 2.147 56.898 54.840 -0.149 0.000 0.748 62 L CB -1.466 40.503 42.059 -0.149 0.000 0.891 62 L HN 0.268 nan 8.230 nan 0.000 0.431 63 A N -1.584 121.119 122.820 -0.195 0.000 2.015 63 A HA -0.140 4.184 4.320 0.007 0.000 0.219 63 A C 2.021 179.483 177.584 -0.203 0.000 1.163 63 A CA 1.995 53.911 52.037 -0.202 0.000 0.646 63 A CB -0.708 18.139 19.000 -0.255 0.000 0.806 63 A HN 0.536 nan 8.150 nan 0.000 0.448 64 T N -2.393 112.002 114.554 -0.264 0.000 3.040 64 T HA 0.141 4.495 4.350 0.007 0.000 0.266 64 T C 1.225 175.846 174.700 -0.132 0.000 1.005 64 T CA 0.534 62.502 62.100 -0.220 0.000 0.906 64 T CB -0.062 68.535 68.868 -0.452 0.000 1.082 64 T HN 0.710 nan 8.240 nan 0.000 0.531 65 E N 1.859 121.986 120.200 -0.121 0.000 2.265 65 E HA -0.004 4.350 4.350 0.007 0.000 0.196 65 E C 1.989 178.555 176.600 -0.057 0.000 0.996 65 E CA 0.984 57.332 56.400 -0.086 0.000 0.832 65 E CB -0.401 29.253 29.700 -0.077 0.000 0.756 65 E HN 0.575 nan 8.360 nan 0.000 0.491 66 A N 0.602 123.396 122.820 -0.044 0.000 2.238 66 A HA 0.041 4.365 4.320 0.007 0.000 0.208 66 A C 0.180 177.738 177.584 -0.044 0.000 1.177 66 A CA 0.125 52.147 52.037 -0.025 0.000 0.804 66 A CB 0.067 19.070 19.000 0.005 0.000 0.823 66 A HN 0.117 nan 8.150 nan 0.000 0.482 67 E N -0.817 119.327 120.200 -0.092 0.000 2.155 67 E HA 0.381 4.735 4.350 0.007 0.000 0.264 67 E C 0.317 176.870 176.600 -0.077 0.000 0.886 67 E CA -0.319 55.978 56.400 -0.171 0.000 0.752 67 E CB 1.633 30.905 29.700 -0.714 0.000 1.133 67 E HN 0.221 nan 8.360 nan 0.000 0.414 68 E N 1.664 121.887 120.200 0.038 0.000 2.110 68 E HA -0.199 4.155 4.350 0.007 0.000 0.193 68 E C 0.983 177.630 176.600 0.080 0.000 0.988 68 E CA 1.542 57.959 56.400 0.028 0.000 0.804 68 E CB -0.011 29.681 29.700 -0.014 0.000 0.745 68 E HN 0.753 nan 8.360 nan 0.000 0.458 69 H N -2.639 116.279 119.070 -0.255 0.000 2.547 69 H HA 0.186 4.746 4.556 0.007 0.000 0.266 69 H C -0.211 175.138 175.328 0.035 0.000 0.988 69 H CA -0.442 55.483 56.048 -0.205 0.000 1.147 69 H CB -0.248 29.218 29.762 -0.494 0.000 1.365 69 H HN 0.011 nan 8.280 nan 0.000 0.589 70 F N 2.020 121.892 119.950 -0.130 0.000 2.402 70 F HA 0.408 4.939 4.527 0.006 0.000 0.355 70 F C -0.226 175.544 175.800 -0.050 0.000 1.123 70 F CA -1.191 56.767 58.000 -0.071 0.000 1.021 70 F CB 1.685 40.527 39.000 -0.264 0.000 1.160 70 F HN 0.104 nan 8.300 nan 0.000 0.451 71 S N 3.725 119.592 115.700 0.279 0.000 2.677 71 S HA 0.639 5.114 4.470 0.007 0.000 0.304 71 S C -0.575 174.009 174.600 -0.027 0.000 1.108 71 S CA -0.809 57.411 58.200 0.033 0.000 0.944 71 S CB 2.399 65.555 63.200 -0.073 0.000 1.127 71 S HN 0.370 nan 8.310 nan 0.000 0.511 72 I N 1.079 121.546 120.570 -0.171 0.000 2.392 72 I HA 0.375 4.549 4.170 0.007 0.000 0.295 72 I C -0.500 175.473 176.117 -0.241 0.000 0.985 72 I CA -0.475 60.714 61.300 -0.185 0.000 1.221 72 I CB 1.250 39.117 38.000 -0.220 0.000 1.366 72 I HN 0.516 nan 8.210 nan 0.000 0.467 73 C N 7.529 126.727 119.300 -0.170 0.000 2.281 73 C HA 0.393 4.857 4.460 0.007 0.000 0.323 73 C C 0.895 175.828 174.990 -0.094 0.000 1.270 73 C CA -0.585 58.316 59.018 -0.194 0.000 1.559 73 C CB 0.128 27.828 27.740 -0.067 0.000 2.239 73 C HN 0.680 nan 8.230 nan 0.000 0.488 74 L N 4.850 126.012 121.223 -0.103 0.000 2.629 74 L HA 0.154 4.498 4.340 0.007 0.000 0.230 74 L C 2.030 178.883 176.870 -0.029 0.000 1.151 74 L CA 0.603 55.407 54.840 -0.061 0.000 0.924 74 L CB -1.465 40.552 42.059 -0.069 0.000 1.137 74 L HN 0.798 nan 8.230 nan 0.000 0.457 75 E N 1.520 121.714 120.200 -0.011 0.000 2.097 75 E HA -0.237 4.117 4.350 0.007 0.000 0.196 75 E C 1.832 178.438 176.600 0.009 0.000 1.000 75 E CA 1.777 58.185 56.400 0.013 0.000 0.804 75 E CB 0.230 29.956 29.700 0.044 0.000 0.740 75 E HN 0.524 nan 8.360 nan 0.000 0.454 76 E N -0.428 119.779 120.200 0.011 0.000 2.216 76 E HA -0.056 4.298 4.350 0.007 0.000 0.192 76 E C 2.119 178.711 176.600 -0.014 0.000 0.988 76 E CA 0.599 56.999 56.400 -0.000 0.000 0.834 76 E CB -0.030 29.673 29.700 0.005 0.000 0.772 76 E HN 0.346 nan 8.360 nan 0.000 0.479 77 L N 1.334 122.549 121.223 -0.014 0.000 2.395 77 L HA -0.053 4.291 4.340 0.007 0.000 0.218 77 L C 2.409 179.266 176.870 -0.022 0.000 1.130 77 L CA 0.722 55.549 54.840 -0.021 0.000 0.826 77 L CB -0.292 41.752 42.059 -0.025 0.000 0.941 77 L HN 0.122 nan 8.230 nan 0.000 0.451 78 S N 0.272 115.961 115.700 -0.018 0.000 2.607 78 S HA -0.002 4.472 4.470 0.007 0.000 0.224 78 S C 0.781 175.373 174.600 -0.013 0.000 0.969 78 S CA -0.425 57.766 58.200 -0.016 0.000 0.927 78 S CB -0.208 62.985 63.200 -0.012 0.000 0.772 78 S HN 0.559 nan 8.310 nan 0.000 0.533 79 R N 0.364 120.855 120.500 -0.015 0.000 2.795 79 R HA 0.523 4.868 4.340 0.007 0.000 0.268 79 R C -1.058 175.227 176.300 -0.025 0.000 1.041 79 R CA -1.351 54.741 56.100 -0.014 0.000 0.927 79 R CB 0.800 31.097 30.300 -0.004 0.000 1.235 79 R HN 0.172 nan 8.270 nan 0.000 0.463 80 K N 0.326 120.711 120.400 -0.025 0.000 2.149 80 K HA 0.454 4.778 4.320 0.007 0.000 0.245 80 K C -0.037 176.528 176.600 -0.057 0.000 1.024 80 K CA -0.329 55.934 56.287 -0.039 0.000 0.899 80 K CB 0.661 33.141 32.500 -0.033 0.000 1.038 80 K HN 0.671 nan 8.250 nan 0.000 0.496 81 G N 0.578 109.328 108.800 -0.084 0.000 2.705 81 G HA2 0.498 4.462 3.960 0.007 0.000 0.299 81 G HA3 0.498 4.462 3.960 0.007 0.000 0.299 81 G C -2.484 172.330 174.900 -0.144 0.000 1.315 81 G CA -1.573 43.446 45.100 -0.135 0.000 1.045 81 G HN 0.527 nan 8.290 nan 0.000 0.517 82 P HA 0.260 nan 4.420 nan 0.000 0.271 82 P C -0.417 176.587 177.300 -0.495 0.000 1.233 82 P CA -0.281 62.578 63.100 -0.402 0.000 0.789 82 P CB 0.700 32.053 31.700 -0.580 0.000 0.951 83 S N 0.668 116.097 115.700 -0.451 0.000 2.464 83 S HA 0.287 4.761 4.470 0.007 0.000 0.313 83 S C -0.684 173.682 174.600 -0.390 0.000 1.078 83 S CA -0.245 57.765 58.200 -0.317 0.000 1.096 83 S CB -0.774 62.326 63.200 -0.167 0.000 1.032 83 S HN 0.205 nan 8.310 nan 0.000 0.498 84 Y N 1.741 122.015 120.300 -0.043 0.000 2.359 84 Y HA 0.137 4.691 4.550 0.007 0.000 0.334 84 Y C 2.069 177.994 175.900 0.042 0.000 1.058 84 Y CA -0.613 57.490 58.100 0.005 0.000 1.244 84 Y CB 0.182 38.694 38.460 0.087 0.000 1.187 84 Y HN 0.514 nan 8.280 nan 0.000 0.510 85 T N 1.915 116.528 114.554 0.099 0.000 2.737 85 T HA -0.308 4.046 4.350 0.007 0.000 0.269 85 T C 1.635 176.389 174.700 0.090 0.000 1.040 85 T CA 1.848 63.946 62.100 -0.003 0.000 1.142 85 T CB -0.499 68.261 68.868 -0.181 0.000 0.861 85 T HN 0.788 nan 8.240 nan 0.000 0.456 86 Y N 2.329 122.717 120.300 0.147 0.000 2.145 86 Y HA -0.204 4.350 4.550 0.007 0.000 0.286 86 Y C 2.148 178.122 175.900 0.124 0.000 1.145 86 Y CA 1.638 59.807 58.100 0.116 0.000 1.148 86 Y CB -0.325 38.187 38.460 0.087 0.000 0.981 86 Y HN 0.133 nan 8.280 nan 0.000 0.507 87 D N -0.634 119.897 120.400 0.218 0.000 2.117 87 D HA -0.168 4.476 4.640 0.007 0.000 0.197 87 D C 2.078 178.354 176.300 -0.040 0.000 0.987 87 D CA 2.027 56.074 54.000 0.079 0.000 0.829 87 D CB -0.482 40.454 40.800 0.227 0.000 0.961 87 D HN 0.400 nan 8.370 nan 0.000 0.460 88 T N 1.351 115.904 114.554 -0.001 0.000 2.643 88 T HA -0.140 4.214 4.350 0.007 0.000 0.264 88 T C 1.943 176.595 174.700 -0.080 0.000 1.045 88 T CA 1.057 63.144 62.100 -0.022 0.000 1.155 88 T CB -0.103 68.771 68.868 0.009 0.000 0.863 88 T HN 0.038 nan 8.240 nan 0.000 0.420 89 M N 0.947 120.469 119.600 -0.129 0.000 2.202 89 M HA 0.034 4.518 4.480 0.007 0.000 0.262 89 M C 2.220 178.430 176.300 -0.150 0.000 1.063 89 M CA 0.851 56.051 55.300 -0.166 0.000 1.097 89 M CB -1.433 31.071 32.600 -0.159 0.000 1.382 89 M HN 0.171 nan 8.290 nan 0.000 0.413 90 L N 0.226 121.305 121.223 -0.239 0.000 2.046 90 L HA -0.216 4.129 4.340 0.007 0.000 0.208 90 L C 2.235 179.059 176.870 -0.077 0.000 1.077 90 L CA 1.822 56.530 54.840 -0.220 0.000 0.747 90 L CB -0.612 41.221 42.059 -0.377 0.000 0.896 90 L HN 0.330 nan 8.230 nan 0.000 0.432 91 Q N -0.424 119.346 119.800 -0.051 0.000 2.123 91 Q HA -0.079 4.266 4.340 0.007 0.000 0.199 91 Q C 2.295 178.336 176.000 0.068 0.000 0.966 91 Q CA 1.030 56.837 55.803 0.007 0.000 0.845 91 Q CB -0.156 28.590 28.738 0.014 0.000 0.907 91 Q HN 0.520 nan 8.270 nan 0.000 0.439 92 L N 0.173 121.438 121.223 0.070 0.000 2.156 92 L HA -0.103 4.241 4.340 0.007 0.000 0.208 92 L C 2.190 179.294 176.870 0.391 0.000 1.095 92 L CA 1.131 56.102 54.840 0.217 0.000 0.770 92 L CB -0.603 41.380 42.059 -0.128 0.000 0.914 92 L HN 0.166 nan 8.230 nan 0.000 0.439 93 T N -0.449 114.245 114.554 0.233 0.000 2.867 93 T HA -0.142 4.212 4.350 0.007 0.000 0.268 93 T C 1.941 176.761 174.700 0.200 0.000 1.057 93 T CA 1.124 63.396 62.100 0.286 0.000 1.136 93 T CB 0.006 68.967 68.868 0.155 0.000 0.874 93 T HN 0.282 nan 8.240 nan 0.000 0.466 94 K N 0.794 121.265 120.400 0.118 0.000 2.103 94 K HA 0.066 4.390 4.320 0.007 0.000 0.204 94 K C 2.406 179.020 176.600 0.024 0.000 1.052 94 K CA 0.822 57.145 56.287 0.059 0.000 0.945 94 K CB 0.031 32.546 32.500 0.026 0.000 0.722 94 K HN 0.199 nan 8.250 nan 0.000 0.443 95 K N -0.077 120.328 120.400 0.008 0.000 2.103 95 K HA -0.078 4.247 4.320 0.007 0.000 0.204 95 K C -0.011 176.332 176.600 -0.428 0.000 1.052 95 K CA 1.037 57.172 56.287 -0.253 0.000 0.945 95 K CB 0.202 32.474 32.500 -0.381 0.000 0.722 95 K HN 0.125 nan 8.250 nan 0.000 0.443 96 Y N -0.295 120.141 120.300 0.227 0.000 2.748 96 Y HA 0.242 4.795 4.550 0.006 0.000 0.359 96 Y C -2.199 173.778 175.900 0.129 0.000 1.030 96 Y CA -2.444 55.778 58.100 0.203 0.000 1.169 96 Y CB 1.162 39.805 38.460 0.305 0.000 1.127 96 Y HN 0.002 nan 8.280 nan 0.000 0.644 97 P HA -0.133 nan 4.420 nan 0.000 0.222 97 P C 0.865 178.204 177.300 0.064 0.000 1.147 97 P CA 1.477 64.639 63.100 0.103 0.000 0.790 97 P CB 0.348 32.087 31.700 0.063 0.000 0.780 98 D N -1.294 119.145 120.400 0.065 0.000 2.328 98 D HA 0.009 4.653 4.640 0.007 0.000 0.221 98 D C 0.082 176.353 176.300 -0.049 0.000 1.072 98 D CA 0.166 54.177 54.000 0.019 0.000 0.850 98 D CB -0.153 40.669 40.800 0.036 0.000 0.922 98 D HN 0.012 nan 8.370 nan 0.000 0.516 99 V N 0.605 120.451 119.914 -0.113 0.000 2.513 99 V HA 0.264 4.388 4.120 0.007 0.000 0.299 99 V C -0.130 175.713 176.094 -0.417 0.000 1.035 99 V CA -1.015 61.065 62.300 -0.367 0.000 0.889 99 V CB 1.949 33.310 31.823 -0.771 0.000 0.988 99 V HN 0.032 nan 8.190 nan 0.000 0.440 100 Q N 3.280 122.869 119.800 -0.351 0.000 2.398 100 Q HA 0.471 4.815 4.340 0.007 0.000 0.251 100 Q C -1.489 174.364 176.000 -0.244 0.000 0.999 100 Q CA -0.395 55.279 55.803 -0.215 0.000 0.874 100 Q CB 0.682 29.373 28.738 -0.078 0.000 1.215 100 Q HN 0.665 nan 8.270 nan 0.000 0.470 101 F N 2.856 122.767 119.950 -0.065 0.000 2.396 101 F HA 0.253 4.784 4.527 0.007 0.000 0.343 101 F C 0.551 176.280 175.800 -0.118 0.000 1.104 101 F CA -0.315 57.648 58.000 -0.060 0.000 1.161 101 F CB 0.869 39.825 39.000 -0.074 0.000 1.146 101 F HN 0.461 nan 8.300 nan 0.000 0.522 102 H N 4.529 123.644 119.070 0.075 0.000 2.685 102 H HA 0.139 4.699 4.556 0.007 0.000 0.307 102 H C -1.063 174.258 175.328 -0.011 0.000 1.017 102 H CA -0.670 55.386 56.048 0.014 0.000 1.237 102 H CB 1.149 30.900 29.762 -0.018 0.000 1.409 102 H HN 0.498 nan 8.280 nan 0.000 0.488 103 F N 4.385 124.242 119.950 -0.156 0.000 2.404 103 F HA 0.235 4.766 4.527 0.006 0.000 0.359 103 F C 0.121 175.865 175.800 -0.093 0.000 1.134 103 F CA -0.587 57.283 58.000 -0.218 0.000 1.160 103 F CB 0.123 38.809 39.000 -0.524 0.000 1.186 103 F HN 0.395 nan 8.300 nan 0.000 0.526 104 I N 7.092 127.527 120.570 -0.225 0.000 2.416 104 I HA 0.229 4.403 4.170 0.007 0.000 0.288 104 I C -0.362 175.768 176.117 0.021 0.000 1.051 104 I CA -0.124 61.141 61.300 -0.058 0.000 1.375 104 I CB 0.860 38.794 38.000 -0.112 0.000 1.407 104 I HN 0.438 nan 8.210 nan 0.000 0.516 105 I N 4.114 124.790 120.570 0.177 0.000 2.647 105 I HA 0.473 4.647 4.170 0.007 0.000 0.295 105 I C 0.469 176.685 176.117 0.164 0.000 1.078 105 I CA -0.111 61.332 61.300 0.239 0.000 1.048 105 I CB 2.091 40.322 38.000 0.385 0.000 1.239 105 I HN 0.589 nan 8.210 nan 0.000 0.421 106 G N 3.117 112.001 108.800 0.140 0.000 2.483 106 G HA2 0.361 4.326 3.960 0.007 0.000 0.248 106 G HA3 0.361 4.326 3.960 0.007 0.000 0.248 106 G C 0.984 175.953 174.900 0.116 0.000 1.248 106 G CA 0.076 45.238 45.100 0.102 0.000 0.838 106 G HN 0.945 nan 8.290 nan 0.000 0.566 107 G N 0.946 109.809 108.800 0.106 0.000 2.507 107 G HA2 -0.244 3.720 3.960 0.007 0.000 0.221 107 G HA3 -0.244 3.720 3.960 0.007 0.000 0.221 107 G C 1.106 176.084 174.900 0.130 0.000 1.119 107 G CA 1.320 46.499 45.100 0.131 0.000 0.751 107 G HN 0.598 nan 8.290 nan 0.000 0.574 108 D N -0.719 119.734 120.400 0.088 0.000 2.363 108 D HA 0.061 4.705 4.640 0.007 0.000 0.220 108 D C 2.028 178.407 176.300 0.131 0.000 0.994 108 D CA 0.376 54.433 54.000 0.095 0.000 0.890 108 D CB 0.130 40.954 40.800 0.039 0.000 0.906 108 D HN 0.373 nan 8.370 nan 0.000 0.530 109 M N -0.493 119.189 119.600 0.137 0.000 2.516 109 M HA 0.098 4.582 4.480 0.007 0.000 0.259 109 M C 1.307 177.737 176.300 0.217 0.000 1.146 109 M CA 0.694 56.097 55.300 0.171 0.000 1.122 109 M CB 0.091 32.813 32.600 0.204 0.000 1.341 109 M HN -0.157 nan 8.290 nan 0.000 0.478 110 V N 2.236 122.242 119.914 0.152 0.000 2.317 110 V HA -0.362 3.762 4.120 0.007 0.000 0.251 110 V C 2.333 178.478 176.094 0.085 0.000 1.065 110 V CA 2.591 64.938 62.300 0.077 0.000 1.049 110 V CB -1.353 30.527 31.823 0.095 0.000 0.651 110 V HN 0.733 nan 8.190 nan 0.000 0.450 111 E N -0.775 119.526 120.200 0.167 0.000 2.110 111 E HA -0.269 4.085 4.350 0.007 0.000 0.193 111 E C 2.034 178.700 176.600 0.111 0.000 0.988 111 E CA 1.839 58.309 56.400 0.117 0.000 0.804 111 E CB -0.596 29.165 29.700 0.102 0.000 0.745 111 E HN 0.653 nan 8.360 nan 0.000 0.458 112 Y N 1.307 121.647 120.300 0.066 0.000 2.574 112 Y HA -0.007 4.547 4.550 0.007 0.000 0.294 112 Y C 2.035 177.959 175.900 0.041 0.000 1.142 112 Y CA 0.512 58.686 58.100 0.124 0.000 1.314 112 Y CB -0.247 38.365 38.460 0.252 0.000 0.991 112 Y HN 0.035 nan 8.280 nan 0.000 0.555 113 L N 0.173 121.327 121.223 -0.114 0.000 2.051 113 L HA -0.232 4.112 4.340 0.007 0.000 0.214 113 L C -0.424 176.276 176.870 -0.283 0.000 1.076 113 L CA 1.372 55.834 54.840 -0.630 0.000 0.758 113 L CB -1.767 39.805 42.059 -0.811 0.000 0.890 113 L HN 0.179 nan 8.230 nan 0.000 0.433 114 P HA -0.167 nan 4.420 nan 0.000 0.223 114 P C 0.912 178.295 177.300 0.138 0.000 1.144 114 P CA 1.285 64.498 63.100 0.188 0.000 0.783 114 P CB -0.030 31.767 31.700 0.161 0.000 0.771 115 K N -2.860 117.655 120.400 0.191 0.000 2.367 115 K HA 0.021 4.346 4.320 0.007 0.000 0.194 115 K C 0.292 177.129 176.600 0.395 0.000 1.027 115 K CA -0.020 56.420 56.287 0.256 0.000 1.075 115 K CB -0.005 32.647 32.500 0.254 0.000 0.845 115 K HN 0.157 nan 8.250 nan 0.000 0.529 116 W N 1.467 122.811 121.300 0.073 0.000 2.112 116 W HA -0.013 4.651 4.660 0.006 0.000 0.349 116 W C 0.724 177.299 176.519 0.093 0.000 1.289 116 W CA -0.892 56.514 57.345 0.101 0.000 1.256 116 W CB -0.254 29.230 29.460 0.040 0.000 1.148 116 W HN 0.002 nan 8.180 nan 0.000 0.590 117 Y N 2.673 123.107 120.300 0.223 0.000 2.377 117 Y HA 0.052 4.607 4.550 0.008 0.000 0.330 117 Y C 1.089 176.988 175.900 -0.001 0.000 1.108 117 Y CA -0.056 58.053 58.100 0.015 0.000 1.308 117 Y CB -0.204 38.148 38.460 -0.180 0.000 1.216 117 Y HN 0.692 nan 8.280 nan 0.000 0.518 118 N N 5.028 123.316 118.700 -0.687 0.000 2.716 118 N HA -0.306 4.438 4.740 0.007 0.000 0.250 118 N C 1.116 176.446 175.510 -0.300 0.000 1.033 118 N CA 0.477 53.093 53.050 -0.722 0.000 0.727 118 N CB -0.449 37.151 38.487 -1.479 0.000 0.950 118 N HN 0.722 nan 8.380 nan 0.000 0.541 119 I N 0.451 120.941 120.570 -0.134 0.000 2.286 119 I HA -0.238 3.936 4.170 0.007 0.000 0.248 119 I C 1.750 177.776 176.117 -0.150 0.000 1.115 119 I CA 1.963 63.192 61.300 -0.119 0.000 1.392 119 I CB -0.044 37.781 38.000 -0.292 0.000 1.065 119 I HN 0.273 nan 8.210 nan 0.000 0.418 120 E N 1.001 121.136 120.200 -0.109 0.000 2.072 120 E HA -0.116 4.239 4.350 0.007 0.000 0.191 120 E C 2.236 178.831 176.600 -0.009 0.000 0.985 120 E CA 1.485 57.867 56.400 -0.030 0.000 0.801 120 E CB -0.313 29.397 29.700 0.018 0.000 0.750 120 E HN 0.557 nan 8.360 nan 0.000 0.452 121 A N 0.710 123.499 122.820 -0.051 0.000 1.969 121 A HA -0.110 4.214 4.320 0.007 0.000 0.218 121 A C 2.086 179.778 177.584 0.180 0.000 1.169 121 A CA 0.916 52.971 52.037 0.029 0.000 0.635 121 A CB -0.482 18.469 19.000 -0.082 0.000 0.810 121 A HN 0.269 nan 8.150 nan 0.000 0.445 122 L N -0.186 121.159 121.223 0.204 0.000 2.131 122 L HA -0.060 4.284 4.340 0.007 0.000 0.210 122 L C 2.032 179.019 176.870 0.195 0.000 1.092 122 L CA 1.468 56.474 54.840 0.278 0.000 0.759 122 L CB -0.530 41.706 42.059 0.295 0.000 0.903 122 L HN 0.395 nan 8.230 nan 0.000 0.435 123 L N -0.759 120.554 121.223 0.151 0.000 2.265 123 L HA -0.186 4.159 4.340 0.007 0.000 0.215 123 L C 1.984 178.922 176.870 0.114 0.000 1.117 123 L CA 1.032 55.964 54.840 0.153 0.000 0.782 123 L CB -0.674 41.439 42.059 0.089 0.000 0.914 123 L HN 0.326 nan 8.230 nan 0.000 0.441 124 D N -0.150 120.309 120.400 0.098 0.000 2.234 124 D HA -0.042 4.602 4.640 0.007 0.000 0.205 124 D C 2.302 178.644 176.300 0.070 0.000 0.962 124 D CA 0.911 54.957 54.000 0.076 0.000 0.855 124 D CB 0.271 41.116 40.800 0.076 0.000 0.951 124 D HN 0.341 nan 8.370 nan 0.000 0.500 125 L N 0.300 121.570 121.223 0.078 0.000 2.240 125 L HA 0.031 4.376 4.340 0.007 0.000 0.211 125 L C 1.166 178.071 176.870 0.060 0.000 1.106 125 L CA 0.323 55.198 54.840 0.058 0.000 0.793 125 L CB 0.008 42.076 42.059 0.015 0.000 0.927 125 L HN -0.097 nan 8.230 nan 0.000 0.446 126 V N -5.352 114.582 119.914 0.033 0.000 3.181 126 V HA 0.549 4.673 4.120 0.007 0.000 0.307 126 V C -0.631 175.437 176.094 -0.042 0.000 1.310 126 V CA -0.636 61.655 62.300 -0.014 0.000 1.067 126 V CB 1.929 33.705 31.823 -0.077 0.000 1.081 126 V HN -0.079 nan 8.190 nan 0.000 0.453 127 T N 1.023 115.497 114.554 -0.133 0.000 2.809 127 T HA 0.653 5.008 4.350 0.007 0.000 0.296 127 T C -0.877 173.791 174.700 -0.053 0.000 1.015 127 T CA -0.193 61.849 62.100 -0.097 0.000 0.954 127 T CB -0.148 68.567 68.868 -0.255 0.000 0.950 127 T HN 0.511 nan 8.240 nan 0.000 0.450 128 F N 3.616 123.585 119.950 0.031 0.000 2.459 128 F HA 0.482 5.013 4.527 0.007 0.000 0.346 128 F C 0.453 176.308 175.800 0.092 0.000 1.128 128 F CA -0.123 57.926 58.000 0.082 0.000 1.268 128 F CB 1.078 40.086 39.000 0.013 0.000 1.161 128 F HN 0.269 nan 8.300 nan 0.000 0.583 129 V N 2.506 122.594 119.914 0.290 0.000 2.447 129 V HA 0.541 4.666 4.120 0.007 0.000 0.292 129 V C 0.146 176.367 176.094 0.211 0.000 1.021 129 V CA -0.871 61.557 62.300 0.214 0.000 0.850 129 V CB 1.353 33.279 31.823 0.170 0.000 1.005 129 V HN 0.898 nan 8.190 nan 0.000 0.426 130 G N 2.908 111.816 108.800 0.181 0.000 2.348 130 G HA2 0.561 4.525 3.960 0.007 0.000 0.312 130 G HA3 0.561 4.525 3.960 0.007 0.000 0.312 130 G C -1.022 173.961 174.900 0.139 0.000 1.126 130 G CA -0.476 44.720 45.100 0.161 0.000 0.865 130 G HN 0.527 nan 8.290 nan 0.000 0.474 131 V N 1.585 121.579 119.914 0.134 0.000 2.435 131 V HA 0.803 4.927 4.120 0.007 0.000 0.290 131 V C 0.191 176.364 176.094 0.131 0.000 1.030 131 V CA -0.049 62.324 62.300 0.121 0.000 0.881 131 V CB 1.150 33.036 31.823 0.105 0.000 0.983 131 V HN 1.173 nan 8.190 nan 0.000 0.445 132 A N 6.265 129.169 122.820 0.139 0.000 2.556 132 A HA 0.772 5.096 4.320 0.007 0.000 0.294 132 A C -0.365 177.302 177.584 0.138 0.000 1.091 132 A CA -0.939 51.201 52.037 0.172 0.000 0.704 132 A CB 1.400 20.587 19.000 0.312 0.000 1.300 132 A HN 0.779 nan 8.150 nan 0.000 0.406 133 R N 0.325 120.892 120.500 0.111 0.000 2.756 133 R HA 0.239 4.584 4.340 0.007 0.000 0.264 133 R C -2.391 173.981 176.300 0.121 0.000 1.026 133 R CA -0.944 55.203 56.100 0.079 0.000 1.121 133 R CB -0.089 30.221 30.300 0.016 0.000 0.999 133 R HN 0.383 nan 8.270 nan 0.000 0.449 134 P HA -0.006 nan 4.420 nan 0.000 0.266 134 P C 0.422 177.775 177.300 0.088 0.000 1.215 134 P CA 0.974 64.118 63.100 0.073 0.000 0.763 134 P CB 0.792 32.519 31.700 0.045 0.000 0.806 135 G N 2.131 110.984 108.800 0.088 0.000 2.268 135 G HA2 -0.301 3.663 3.960 0.007 0.000 0.240 135 G HA3 -0.301 3.663 3.960 0.007 0.000 0.240 135 G C 0.037 175.004 174.900 0.112 0.000 1.010 135 G CA -0.274 44.874 45.100 0.080 0.000 0.618 135 G HN 0.529 nan 8.290 nan 0.000 0.516 136 Y N 2.094 122.406 120.300 0.020 0.000 2.314 136 Y HA 0.612 5.167 4.550 0.007 0.000 0.334 136 Y C 0.465 176.379 175.900 0.023 0.000 1.266 136 Y CA -0.054 58.059 58.100 0.021 0.000 1.391 136 Y CB 0.714 39.189 38.460 0.026 0.000 1.306 136 Y HN 0.120 nan 8.280 nan 0.000 0.558 137 K N 5.481 125.414 120.400 -0.780 0.000 2.471 137 K HA 0.375 4.699 4.320 0.007 0.000 0.252 137 K C -1.510 174.725 176.600 -0.609 0.000 0.938 137 K CA -0.684 55.318 56.287 -0.475 0.000 0.796 137 K CB 1.667 33.995 32.500 -0.286 0.000 1.161 137 K HN 0.619 nan 8.250 nan 0.000 0.425 138 L N 3.589 124.686 121.223 -0.210 0.000 2.380 138 L HA 0.310 4.654 4.340 0.007 0.000 0.273 138 L C 0.283 177.108 176.870 -0.076 0.000 1.138 138 L CA -0.130 54.677 54.840 -0.054 0.000 0.832 138 L CB 0.325 42.426 42.059 0.070 0.000 1.124 138 L HN 0.374 nan 8.230 nan 0.000 0.454 139 R N 1.788 122.259 120.500 -0.047 0.000 2.445 139 R HA 0.664 5.009 4.340 0.007 0.000 0.308 139 R C -0.576 175.708 176.300 -0.027 0.000 0.961 139 R CA -0.503 55.567 56.100 -0.051 0.000 0.862 139 R CB 2.055 32.322 30.300 -0.055 0.000 1.144 139 R HN 0.589 nan 8.270 nan 0.000 0.447 140 T N 1.730 116.254 114.554 -0.050 0.000 3.128 140 T HA 0.230 4.584 4.350 0.007 0.000 0.363 140 T C -2.322 172.296 174.700 -0.138 0.000 1.610 140 T CA -1.030 61.029 62.100 -0.068 0.000 1.126 140 T CB 1.381 70.252 68.868 0.005 0.000 1.416 140 T HN 0.339 nan 8.240 nan 0.000 0.480 141 P HA 0.203 nan 4.420 nan 0.000 0.227 141 P C -0.365 176.715 177.300 -0.367 0.000 1.161 141 P CA 0.498 63.379 63.100 -0.364 0.000 0.788 141 P CB -0.024 31.357 31.700 -0.533 0.000 0.822 142 Y N 1.302 121.533 120.300 -0.115 0.000 2.304 142 Y HA 0.242 4.796 4.550 0.007 0.000 0.327 142 Y C -1.518 174.329 175.900 -0.088 0.000 1.209 142 Y CA -2.773 55.250 58.100 -0.128 0.000 1.299 142 Y CB -0.283 38.037 38.460 -0.233 0.000 1.249 142 Y HN -0.085 nan 8.280 nan 0.000 0.519 143 P HA 0.211 nan 4.420 nan 0.000 0.276 143 P C -0.830 176.526 177.300 0.094 0.000 1.253 143 P CA 0.343 63.488 63.100 0.074 0.000 0.766 143 P CB 1.162 32.904 31.700 0.070 0.000 0.845 144 I N 2.083 122.703 120.570 0.083 0.000 2.656 144 I HA 0.224 4.398 4.170 0.007 0.000 0.292 144 I C -0.574 175.605 176.117 0.104 0.000 1.144 144 I CA -0.553 60.816 61.300 0.116 0.000 1.038 144 I CB 2.545 40.604 38.000 0.099 0.000 1.244 144 I HN 0.124 nan 8.210 nan 0.000 0.420 145 T N 4.854 119.484 114.554 0.127 0.000 2.869 145 T HA 0.303 4.657 4.350 0.007 0.000 0.295 145 T C -0.169 174.598 174.700 0.112 0.000 0.987 145 T CA -0.012 62.154 62.100 0.110 0.000 1.109 145 T CB 0.774 69.718 68.868 0.126 0.000 0.932 145 T HN 0.555 nan 8.240 nan 0.000 0.518 146 T N 2.800 117.407 114.554 0.089 0.000 2.859 146 T HA 0.591 4.945 4.350 0.007 0.000 0.281 146 T C -0.503 174.249 174.700 0.086 0.000 1.005 146 T CA -0.590 61.563 62.100 0.089 0.000 1.025 146 T CB 1.291 70.201 68.868 0.071 0.000 0.977 146 T HN 0.318 nan 8.240 nan 0.000 0.458 147 V N 2.944 122.914 119.914 0.094 0.000 2.524 147 V HA 0.282 4.406 4.120 0.007 0.000 0.297 147 V C -0.116 176.032 176.094 0.090 0.000 1.035 147 V CA -0.944 61.408 62.300 0.087 0.000 0.867 147 V CB 1.723 33.601 31.823 0.091 0.000 1.004 147 V HN 0.870 nan 8.190 nan 0.000 0.426 148 E N 5.171 125.420 120.200 0.080 0.000 2.316 148 E HA 0.589 4.943 4.350 0.007 0.000 0.275 148 E C -0.570 176.076 176.600 0.076 0.000 1.029 148 E CA -0.079 56.370 56.400 0.081 0.000 0.871 148 E CB 1.544 31.285 29.700 0.068 0.000 1.022 148 E HN 0.696 nan 8.360 nan 0.000 0.418 149 I N -0.789 119.828 120.570 0.078 0.000 3.004 149 I HA 0.386 4.560 4.170 0.007 0.000 0.305 149 I C -2.718 173.435 176.117 0.059 0.000 1.312 149 I CA -2.817 58.526 61.300 0.073 0.000 0.992 149 I CB 2.556 40.611 38.000 0.092 0.000 1.282 149 I HN 0.162 nan 8.210 nan 0.000 0.449 150 P HA 0.063 nan 4.420 nan 0.000 0.244 150 P C -0.375 176.951 177.300 0.043 0.000 1.769 150 P CA 0.200 63.312 63.100 0.019 0.000 1.102 150 P CB -0.026 31.667 31.700 -0.011 0.000 1.937 151 E N 3.495 123.732 120.200 0.062 0.000 2.529 151 E HA -0.047 4.307 4.350 0.007 0.000 0.259 151 E C -1.321 175.371 176.600 0.153 0.000 0.966 151 E CA -0.175 56.284 56.400 0.099 0.000 0.937 151 E CB 0.196 29.935 29.700 0.065 0.000 0.923 151 E HN 0.337 nan 8.360 nan 0.000 0.468 152 F N 4.058 124.008 119.950 0.000 0.000 2.332 152 F HA 0.442 4.973 4.527 0.007 0.000 0.368 152 F C 0.336 176.106 175.800 -0.050 0.000 1.110 152 F CA -1.147 56.844 58.000 -0.015 0.000 1.087 152 F CB 0.823 39.835 39.000 0.020 0.000 1.235 152 F HN 0.631 nan 8.300 nan 0.000 0.470 153 A N 6.454 129.418 122.820 0.240 0.000 2.478 153 A HA 0.227 4.551 4.320 0.007 0.000 0.239 153 A C -0.095 177.365 177.584 -0.207 0.000 1.480 153 A CA 0.130 52.161 52.037 -0.008 0.000 1.308 153 A CB -0.899 18.111 19.000 0.017 0.000 0.899 153 A HN 0.480 nan 8.150 nan 0.000 0.600 154 V N 0.680 120.270 119.914 -0.539 0.000 2.713 154 V HA 0.808 4.932 4.120 0.007 0.000 0.307 154 V C 0.030 175.645 176.094 -0.798 0.000 1.052 154 V CA 0.289 62.149 62.300 -0.733 0.000 0.967 154 V CB 1.925 33.047 31.823 -1.169 0.000 1.019 154 V HN 0.823 nan 8.190 nan 0.000 0.459 155 S N 3.027 118.360 115.700 -0.612 0.000 2.618 155 S HA 0.443 4.917 4.470 0.007 0.000 0.277 155 S C 0.572 175.081 174.600 -0.151 0.000 1.138 155 S CA -0.003 57.979 58.200 -0.364 0.000 0.844 155 S CB 1.498 64.596 63.200 -0.170 0.000 1.127 155 S HN 0.778 nan 8.310 nan 0.000 0.474 156 S N 1.445 117.209 115.700 0.106 0.000 2.382 156 S HA -0.104 4.370 4.470 0.007 0.000 0.228 156 S C 1.952 176.527 174.600 -0.041 0.000 1.027 156 S CA 1.740 59.997 58.200 0.094 0.000 0.991 156 S CB -0.662 62.593 63.200 0.091 0.000 0.823 156 S HN 0.790 nan 8.310 nan 0.000 0.469 157 S N 2.297 117.966 115.700 -0.052 0.000 2.355 157 S HA -0.023 4.451 4.470 0.007 0.000 0.222 157 S C 1.850 176.401 174.600 -0.081 0.000 1.031 157 S CA 0.962 59.123 58.200 -0.065 0.000 0.993 157 S CB -0.648 62.522 63.200 -0.050 0.000 0.859 157 S HN 0.468 nan 8.310 nan 0.000 0.453 158 L N 1.180 122.346 121.223 -0.094 0.000 2.046 158 L HA -0.028 4.316 4.340 0.007 0.000 0.208 158 L C 2.174 178.977 176.870 -0.112 0.000 1.077 158 L CA 1.338 56.117 54.840 -0.101 0.000 0.747 158 L CB -0.279 41.705 42.059 -0.125 0.000 0.896 158 L HN 0.258 nan 8.230 nan 0.000 0.432 159 L N -0.594 120.557 121.223 -0.119 0.000 2.141 159 L HA -0.160 4.185 4.340 0.007 0.000 0.209 159 L C 2.824 179.637 176.870 -0.095 0.000 1.094 159 L CA 0.986 55.764 54.840 -0.102 0.000 0.763 159 L CB -0.378 41.670 42.059 -0.019 0.000 0.908 159 L HN 0.239 nan 8.230 nan 0.000 0.437 160 R N -0.230 120.157 120.500 -0.188 0.000 2.066 160 R HA -0.139 4.205 4.340 0.007 0.000 0.232 160 R C 2.129 178.397 176.300 -0.054 0.000 1.131 160 R CA 1.290 57.230 56.100 -0.268 0.000 0.955 160 R CB -0.279 29.868 30.300 -0.255 0.000 0.851 160 R HN 0.432 nan 8.270 nan 0.000 0.432 161 E N 0.197 120.368 120.200 -0.047 0.000 2.085 161 E HA -0.169 4.186 4.350 0.007 0.000 0.194 161 E C 2.163 178.752 176.600 -0.019 0.000 0.994 161 E CA 0.839 57.229 56.400 -0.016 0.000 0.801 161 E CB 0.037 29.721 29.700 -0.027 0.000 0.743 161 E HN 0.169 nan 8.360 nan 0.000 0.453 162 R N 0.263 120.719 120.500 -0.074 0.000 2.080 162 R HA -0.169 4.175 4.340 0.007 0.000 0.236 162 R C 2.199 178.432 176.300 -0.111 0.000 1.137 162 R CA 1.452 57.473 56.100 -0.132 0.000 0.943 162 R CB -1.089 29.061 30.300 -0.249 0.000 0.846 162 R HN 0.397 nan 8.270 nan 0.000 0.431 163 Y N 1.047 121.343 120.300 -0.007 0.000 2.224 163 Y HA -0.213 4.341 4.550 0.007 0.000 0.289 163 Y C 2.688 178.629 175.900 0.067 0.000 1.146 163 Y CA 1.549 59.679 58.100 0.050 0.000 1.182 163 Y CB -0.128 38.400 38.460 0.114 0.000 0.983 163 Y HN 0.094 nan 8.280 nan 0.000 0.524 164 K N 0.760 121.286 120.400 0.211 0.000 2.148 164 K HA -0.175 4.149 4.320 0.007 0.000 0.204 164 K C 0.902 177.558 176.600 0.092 0.000 1.050 164 K CA 1.629 58.005 56.287 0.148 0.000 0.942 164 K CB -0.039 32.528 32.500 0.112 0.000 0.724 164 K HN 0.366 nan 8.250 nan 0.000 0.446 165 E N 0.532 120.768 120.200 0.060 0.000 2.444 165 E HA 0.025 4.379 4.350 0.007 0.000 0.191 165 E C -0.663 175.951 176.600 0.023 0.000 1.041 165 E CA -0.139 56.280 56.400 0.031 0.000 0.883 165 E CB 0.589 30.295 29.700 0.009 0.000 1.024 165 E HN 0.109 nan 8.360 nan 0.000 0.470 166 K N 1.067 121.492 120.400 0.041 0.000 3.077 166 K HA -0.174 4.151 4.320 0.007 0.000 0.264 166 K C -0.318 176.274 176.600 -0.013 0.000 1.008 166 K CA 0.862 57.167 56.287 0.031 0.000 0.740 166 K CB -1.412 31.109 32.500 0.036 0.000 1.273 166 K HN 0.088 nan 8.250 nan 0.000 0.477 167 K N 0.216 120.583 120.400 -0.055 0.000 2.132 167 K HA 0.298 4.623 4.320 0.007 0.000 0.241 167 K C 0.680 177.205 176.600 -0.125 0.000 1.000 167 K CA -0.508 55.733 56.287 -0.077 0.000 0.911 167 K CB 0.944 33.396 32.500 -0.079 0.000 1.093 167 K HN 0.108 nan 8.250 nan 0.000 0.460 168 T N -0.384 114.113 114.554 -0.095 0.000 2.918 168 T HA 0.074 4.428 4.350 0.007 0.000 0.302 168 T C 0.278 174.889 174.700 -0.148 0.000 1.045 168 T CA -0.120 61.920 62.100 -0.101 0.000 1.114 168 T CB 0.041 68.878 68.868 -0.051 0.000 0.965 168 T HN 0.568 nan 8.240 nan 0.000 0.540 169 C N 4.064 123.273 119.300 -0.152 0.000 3.365 169 C HA 0.406 4.871 4.460 0.007 0.000 0.266 169 C C 0.562 175.530 174.990 -0.036 0.000 1.631 169 C CA -0.762 58.168 59.018 -0.146 0.000 1.789 169 C CB -1.088 26.470 27.740 -0.304 0.000 3.088 169 C HN 0.868 nan 8.230 nan 0.000 0.547 170 K N 0.597 120.954 120.400 -0.071 0.000 2.451 170 K HA 0.158 4.483 4.320 0.007 0.000 0.280 170 K C 0.169 176.743 176.600 -0.044 0.000 1.020 170 K CA 0.629 56.798 56.287 -0.197 0.000 1.008 170 K CB 0.065 32.337 32.500 -0.380 0.000 0.917 170 K HN 0.537 nan 8.250 nan 0.000 0.478 171 Y N 0.504 120.895 120.300 0.150 0.000 4.779 171 Y HA -0.393 4.161 4.550 0.007 0.000 0.284 171 Y C 0.911 177.033 175.900 0.370 0.000 0.973 171 Y CA 0.669 58.877 58.100 0.180 0.000 1.792 171 Y CB -1.478 37.042 38.460 0.100 0.000 1.120 171 Y HN 0.537 nan 8.280 nan 0.000 0.450 172 L N 0.479 121.958 121.223 0.426 0.000 2.131 172 L HA 0.045 4.389 4.340 0.007 0.000 0.206 172 L C 0.935 178.028 176.870 0.372 0.000 1.087 172 L CA 1.400 56.432 54.840 0.320 0.000 0.767 172 L CB -0.075 42.038 42.059 0.090 0.000 0.917 172 L HN 0.325 nan 8.230 nan 0.000 0.441 173 L N -5.230 116.223 121.223 0.383 0.000 2.479 173 L HA 0.635 4.979 4.340 0.007 0.000 0.255 173 L C -2.882 174.030 176.870 0.070 0.000 1.026 173 L CA -2.231 52.691 54.840 0.135 0.000 0.842 173 L CB 1.295 43.440 42.059 0.143 0.000 1.444 173 L HN -0.350 nan 8.230 nan 0.000 0.409 174 P HA 0.062 nan 4.420 nan 0.000 0.265 174 P C -0.290 177.068 177.300 0.097 0.000 1.187 174 P CA 0.187 63.228 63.100 -0.098 0.000 0.766 174 P CB 0.657 32.229 31.700 -0.213 0.000 0.820 175 E N 2.512 122.810 120.200 0.163 0.000 2.058 175 E HA -0.223 4.131 4.350 0.007 0.000 0.194 175 E C 1.363 178.022 176.600 0.098 0.000 0.997 175 E CA 1.648 58.126 56.400 0.130 0.000 0.801 175 E CB -0.572 29.201 29.700 0.122 0.000 0.746 175 E HN 0.479 nan 8.360 nan 0.000 0.450 176 K N 0.227 120.673 120.400 0.076 0.000 2.360 176 K HA -0.083 4.241 4.320 0.007 0.000 0.201 176 K C 1.722 178.366 176.600 0.074 0.000 1.046 176 K CA 0.880 57.205 56.287 0.063 0.000 0.940 176 K CB 0.064 32.585 32.500 0.035 0.000 0.748 176 K HN 0.038 nan 8.250 nan 0.000 0.465 177 V N 0.824 120.778 119.914 0.066 0.000 2.685 177 V HA -0.126 3.998 4.120 0.007 0.000 0.244 177 V C 1.913 178.094 176.094 0.144 0.000 1.054 177 V CA 1.071 63.417 62.300 0.078 0.000 1.076 177 V CB -0.132 31.705 31.823 0.024 0.000 0.725 177 V HN 0.277 nan 8.190 nan 0.000 0.467 178 Q N -0.225 119.667 119.800 0.154 0.000 2.167 178 Q HA -0.115 4.229 4.340 0.007 0.000 0.202 178 Q C 2.322 178.403 176.000 0.134 0.000 0.970 178 Q CA 1.332 57.252 55.803 0.194 0.000 0.855 178 Q CB -0.243 28.631 28.738 0.226 0.000 0.911 178 Q HN 0.504 nan 8.270 nan 0.000 0.438 179 V N 0.303 120.286 119.914 0.115 0.000 2.261 179 V HA -0.290 3.835 4.120 0.007 0.000 0.246 179 V C 1.933 178.061 176.094 0.056 0.000 1.047 179 V CA 1.944 64.290 62.300 0.076 0.000 1.015 179 V CB -0.645 31.222 31.823 0.072 0.000 0.642 179 V HN 0.368 nan 8.190 nan 0.000 0.446 180 Y N 0.286 120.576 120.300 -0.016 0.000 2.207 180 Y HA -0.259 4.295 4.550 0.008 0.000 0.287 180 Y C 2.258 178.114 175.900 -0.073 0.000 1.156 180 Y CA 1.875 59.950 58.100 -0.041 0.000 1.182 180 Y CB -0.127 38.308 38.460 -0.041 0.000 0.979 180 Y HN 0.191 nan 8.280 nan 0.000 0.521 181 I N -0.113 120.516 120.570 0.098 0.000 2.315 181 I HA -0.256 3.918 4.170 0.007 0.000 0.248 181 I C 2.036 178.057 176.117 -0.160 0.000 1.117 181 I CA 1.634 62.896 61.300 -0.065 0.000 1.404 181 I CB -0.329 37.561 38.000 -0.184 0.000 1.071 181 I HN 0.332 nan 8.210 nan 0.000 0.419 182 E N 0.541 120.686 120.200 -0.091 0.000 2.076 182 E HA -0.184 4.170 4.350 0.007 0.000 0.190 182 E C 2.204 178.745 176.600 -0.098 0.000 0.979 182 E CA 0.484 56.846 56.400 -0.064 0.000 0.807 182 E CB -0.198 29.508 29.700 0.010 0.000 0.761 182 E HN 0.378 nan 8.360 nan 0.000 0.454 183 R N 1.389 121.813 120.500 -0.127 0.000 2.152 183 R HA -0.120 4.224 4.340 0.007 0.000 0.232 183 R C 0.740 176.910 176.300 -0.217 0.000 1.117 183 R CA 1.618 57.622 56.100 -0.159 0.000 0.981 183 R CB -0.031 30.160 30.300 -0.182 0.000 0.870 183 R HN 0.068 nan 8.270 nan 0.000 0.451 184 N N -1.132 117.393 118.700 -0.292 0.000 2.205 184 N HA 0.164 4.908 4.740 0.007 0.000 0.201 184 N C 0.265 175.648 175.510 -0.212 0.000 1.128 184 N CA 0.593 53.466 53.050 -0.294 0.000 0.867 184 N CB 1.503 39.719 38.487 -0.452 0.000 0.996 184 N HN 0.398 nan 8.380 nan 0.000 0.503 185 G N 0.721 109.414 108.800 -0.177 0.000 2.155 185 G HA2 -0.297 3.668 3.960 0.007 0.000 0.257 185 G HA3 -0.297 3.668 3.960 0.007 0.000 0.257 185 G C -0.004 174.782 174.900 -0.189 0.000 0.983 185 G CA -0.086 44.928 45.100 -0.143 0.000 0.676 185 G HN 0.234 nan 8.290 nan 0.000 0.528 186 L N -0.681 120.363 121.223 -0.298 0.000 2.514 186 L HA 0.181 4.525 4.340 0.007 0.000 0.280 186 L C 1.925 178.509 176.870 -0.477 0.000 1.223 186 L CA 0.325 54.832 54.840 -0.555 0.000 0.864 186 L CB -0.076 41.502 42.059 -0.801 0.000 1.118 186 L HN 0.473 nan 8.230 nan 0.000 0.494 187 Y N -0.030 120.238 120.300 -0.054 0.000 4.824 187 Y HA -0.321 4.233 4.550 0.007 0.000 0.218 187 Y C 1.228 177.147 175.900 0.031 0.000 1.004 187 Y CA 1.072 59.171 58.100 -0.002 0.000 1.912 187 Y CB -1.495 36.985 38.460 0.034 0.000 1.603 187 Y HN 0.802 nan 8.280 nan 0.000 0.556 188 E N 0.293 120.549 120.200 0.093 0.000 3.068 188 E HA 0.185 4.539 4.350 0.007 0.000 0.156 188 E C -0.140 176.480 176.600 0.034 0.000 0.914 188 E CA 0.487 56.946 56.400 0.099 0.000 1.393 188 E CB -0.478 29.327 29.700 0.175 0.000 1.016 188 E HN 0.277 nan 8.360 nan 0.000 0.434 189 S N 0.000 115.695 115.700 -0.008 0.000 2.498 189 S HA 0.000 4.474 4.470 0.007 0.000 0.327 189 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 189 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517