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 1l14_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGSWDA YKNL 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 0.000 175.834 176.300 -0.777 0.000 1.140 1 M CA 0.000 54.802 55.300 -0.829 0.000 0.988 1 M CB 0.000 31.692 32.600 -1.513 0.000 1.302 2 N N 1.822 120.171 118.700 -0.584 0.000 2.902 2 N HA 0.500 5.239 4.740 -0.002 0.000 0.268 2 N C -0.056 175.325 175.510 -0.215 0.000 1.450 2 N CA -0.846 52.055 53.050 -0.248 0.000 0.819 2 N CB 0.449 38.909 38.487 -0.045 0.000 1.540 2 N HN 0.614 nan 8.380 nan 0.000 0.545 3 I N -0.367 120.156 120.570 -0.079 0.000 2.208 3 I HA -0.059 4.110 4.170 -0.002 0.000 0.245 3 I C 1.194 177.138 176.117 -0.288 0.000 1.097 3 I CA 1.467 62.650 61.300 -0.195 0.000 1.363 3 I CB -0.512 37.320 38.000 -0.281 0.000 1.051 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.817 120.671 119.950 -0.158 0.000 2.146 4 F HA -0.162 4.364 4.527 -0.001 0.000 0.298 4 F C 2.501 178.326 175.800 0.041 0.000 1.096 4 F CA 1.750 59.684 58.000 -0.110 0.000 1.275 4 F CB -0.637 38.277 39.000 -0.143 0.000 1.008 4 F HN 0.112 nan 8.300 nan 0.000 0.480 5 E N -0.180 120.072 120.200 0.087 0.000 2.106 5 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 5 E C 2.209 178.752 176.600 -0.094 0.000 0.984 5 E CA 1.141 57.531 56.400 -0.017 0.000 0.806 5 E CB -0.243 29.373 29.700 -0.140 0.000 0.750 5 E HN 0.410 nan 8.360 nan 0.000 0.458 6 M N 0.674 120.136 119.600 -0.231 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 6 M C 2.100 178.325 176.300 -0.126 0.000 1.069 6 M CA 1.536 56.624 55.300 -0.353 0.000 1.117 6 M CB -0.007 32.352 32.600 -0.402 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.159 121.019 121.223 -0.074 0.000 2.141 7 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 7 L C 2.583 179.443 176.870 -0.016 0.000 1.094 7 L CA 1.264 56.071 54.840 -0.055 0.000 0.763 7 L CB -0.546 41.410 42.059 -0.171 0.000 0.908 7 L HN 0.393 nan 8.230 nan 0.000 0.437 8 R N 0.516 121.045 120.500 0.049 0.000 2.189 8 R HA -0.079 4.260 4.340 -0.002 0.000 0.218 8 R C 1.986 178.278 176.300 -0.013 0.000 1.074 8 R CA 1.168 57.239 56.100 -0.049 0.000 0.991 8 R CB -0.311 30.000 30.300 0.018 0.000 0.883 8 R HN 0.257 nan 8.270 nan 0.000 0.457 9 I N 0.810 121.408 120.570 0.045 0.000 2.233 9 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 9 I C 1.345 177.525 176.117 0.105 0.000 1.093 9 I CA 1.381 62.737 61.300 0.094 0.000 1.380 9 I CB -0.177 37.943 38.000 0.200 0.000 1.067 9 I HN 0.206 nan 8.210 nan 0.000 0.413 10 D N 0.207 120.691 120.400 0.139 0.000 2.224 10 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 10 D C 2.052 178.411 176.300 0.098 0.000 0.965 10 D CA 0.982 55.067 54.000 0.142 0.000 0.852 10 D CB 0.045 40.964 40.800 0.198 0.000 0.947 10 D HN 0.337 nan 8.370 nan 0.000 0.494 11 E N -0.099 120.136 120.200 0.059 0.000 2.290 11 E HA 0.233 4.582 4.350 -0.002 0.000 0.197 11 E C 1.334 177.948 176.600 0.024 0.000 0.948 11 E CA 0.527 56.973 56.400 0.077 0.000 0.895 11 E CB 0.833 30.581 29.700 0.080 0.000 0.865 11 E HN 0.174 nan 8.360 nan 0.000 0.486 12 G N 1.514 110.294 108.800 -0.033 0.000 2.760 12 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.246 12 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.246 12 G C -1.070 173.774 174.900 -0.094 0.000 1.359 12 G CA -0.175 44.884 45.100 -0.068 0.000 0.861 12 G HN 0.158 nan 8.290 nan 0.000 0.541 13 L N 0.254 121.418 121.223 -0.099 0.000 2.404 13 L HA 0.855 5.194 4.340 -0.002 0.000 0.272 13 L C -0.092 176.726 176.870 -0.086 0.000 0.980 13 L CA -0.727 54.065 54.840 -0.080 0.000 0.836 13 L CB 1.532 43.551 42.059 -0.068 0.000 1.238 13 L HN 0.745 nan 8.230 nan 0.000 0.408 14 R N 5.940 126.409 120.500 -0.051 0.000 2.532 14 R HA 0.441 4.780 4.340 -0.002 0.000 0.297 14 R C -0.126 176.220 176.300 0.077 0.000 0.984 14 R CA -0.624 55.448 56.100 -0.048 0.000 0.884 14 R CB 1.879 32.032 30.300 -0.245 0.000 1.182 14 R HN 0.754 nan 8.270 nan 0.000 0.442 15 L N 1.151 122.404 121.223 0.051 0.000 2.592 15 L HA 0.181 4.520 4.340 -0.002 0.000 0.227 15 L C 0.441 177.358 176.870 0.080 0.000 1.127 15 L CA 0.445 55.322 54.840 0.061 0.000 0.884 15 L CB -0.105 41.972 42.059 0.032 0.000 1.065 15 L HN 0.292 nan 8.230 nan 0.000 0.457 16 K N 0.558 121.026 120.400 0.113 0.000 2.318 16 K HA 0.458 4.777 4.320 -0.002 0.000 0.249 16 K C -0.347 176.372 176.600 0.197 0.000 0.942 16 K CA -0.595 55.762 56.287 0.117 0.000 0.808 16 K CB 1.590 34.143 32.500 0.087 0.000 1.189 16 K HN -0.138 nan 8.250 nan 0.000 0.428 17 I N 5.176 125.826 120.570 0.133 0.000 2.845 17 I HA -0.051 4.118 4.170 -0.002 0.000 0.296 17 I C -0.140 176.125 176.117 0.246 0.000 1.216 17 I CA 0.641 62.018 61.300 0.129 0.000 1.438 17 I CB -0.150 37.855 38.000 0.008 0.000 1.342 17 I HN 0.630 nan 8.210 nan 0.000 0.577 18 Y N 4.474 124.874 120.300 0.166 0.000 2.677 18 Y HA 0.655 5.204 4.550 -0.002 0.000 0.334 18 Y C -1.191 174.829 175.900 0.200 0.000 1.154 18 Y CA -1.567 56.631 58.100 0.163 0.000 1.070 18 Y CB 0.980 39.497 38.460 0.095 0.000 1.294 18 Y HN 0.267 nan 8.280 nan 0.000 0.475 19 K N 1.644 122.162 120.400 0.196 0.000 2.159 19 K HA 0.226 4.545 4.320 -0.002 0.000 0.266 19 K C -1.120 175.537 176.600 0.096 0.000 0.975 19 K CA -0.836 55.453 56.287 0.002 0.000 0.865 19 K CB 1.176 33.631 32.500 -0.074 0.000 1.087 19 K HN 0.684 nan 8.250 nan 0.000 0.446 20 D N 0.687 121.077 120.400 -0.017 0.000 2.351 20 D HA -0.097 4.542 4.640 -0.002 0.000 0.232 20 D C 0.990 177.309 176.300 0.031 0.000 1.275 20 D CA 0.873 54.898 54.000 0.041 0.000 0.882 20 D CB 0.560 41.344 40.800 -0.027 0.000 1.221 20 D HN 0.420 nan 8.370 nan 0.000 0.485 21 T N 0.221 114.804 114.554 0.048 0.000 2.962 21 T HA -0.123 4.226 4.350 -0.002 0.000 0.270 21 T C 1.353 176.011 174.700 -0.069 0.000 1.088 21 T CA 0.983 63.090 62.100 0.011 0.000 1.127 21 T CB -0.080 68.810 68.868 0.037 0.000 0.883 21 T HN 0.359 nan 8.240 nan 0.000 0.493 22 E N -0.292 119.826 120.200 -0.137 0.000 2.478 22 E HA 0.210 4.559 4.350 -0.002 0.000 0.194 22 E C 1.472 177.715 176.600 -0.595 0.000 1.045 22 E CA 0.182 56.373 56.400 -0.348 0.000 0.868 22 E CB 0.107 29.611 29.700 -0.326 0.000 0.885 22 E HN 0.505 nan 8.360 nan 0.000 0.505 23 G N 0.442 108.999 108.800 -0.405 0.000 2.157 23 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.248 23 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.248 23 G C -0.193 174.456 174.900 -0.418 0.000 0.979 23 G CA -0.012 44.859 45.100 -0.381 0.000 0.650 23 G HN 0.285 nan 8.290 nan 0.000 0.529 24 Y N -0.524 119.671 120.300 -0.175 0.000 2.320 24 Y HA 0.568 5.117 4.550 -0.002 0.000 0.324 24 Y C 1.014 176.774 175.900 -0.234 0.000 1.190 24 Y CA -1.313 56.655 58.100 -0.219 0.000 1.215 24 Y CB 0.732 39.121 38.460 -0.119 0.000 1.221 24 Y HN 0.156 nan 8.280 nan 0.000 0.486 25 Y N 1.744 122.097 120.300 0.088 0.000 2.544 25 Y HA 0.144 4.693 4.550 -0.002 0.000 0.330 25 Y C 0.400 176.215 175.900 -0.142 0.000 1.136 25 Y CA 0.259 58.330 58.100 -0.049 0.000 1.417 25 Y CB 0.418 38.869 38.460 -0.015 0.000 1.229 25 Y HN 0.552 nan 8.280 nan 0.000 0.532 26 T N 4.788 119.245 114.554 -0.161 0.000 2.864 26 T HA 0.660 5.010 4.350 -0.002 0.000 0.299 26 T C -1.276 173.206 174.700 -0.363 0.000 1.166 26 T CA -0.737 61.151 62.100 -0.354 0.000 1.007 26 T CB 2.169 70.634 68.868 -0.672 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.387 120.150 120.570 -0.054 0.000 3.093 27 I HA 0.585 4.754 4.170 -0.002 0.000 0.308 27 I C 0.466 176.759 176.117 0.293 0.000 1.303 27 I CA 0.321 61.728 61.300 0.179 0.000 0.975 27 I CB 1.661 39.739 38.000 0.130 0.000 1.286 27 I HN 0.946 nan 8.210 nan 0.000 0.459 28 G N 4.539 113.507 108.800 0.280 0.000 2.514 28 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.265 28 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.265 28 G C -0.221 174.772 174.900 0.155 0.000 1.150 28 G CA 0.203 45.405 45.100 0.170 0.000 0.959 28 G HN 0.725 nan 8.290 nan 0.000 0.556 29 I N 2.765 123.375 120.570 0.068 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.002 0.000 0.285 29 I C 1.423 177.653 176.117 0.189 0.000 1.128 29 I CA 0.917 62.175 61.300 -0.070 0.000 1.261 29 I CB 0.238 37.838 38.000 -0.667 0.000 1.529 29 I HN 1.849 nan 8.210 nan 0.000 0.557 30 G N 2.700 111.686 108.800 0.311 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.260 30 G C 0.185 175.230 174.900 0.242 0.000 1.025 30 G CA -0.001 45.316 45.100 0.361 0.000 0.769 30 G HN 0.735 nan 8.290 nan 0.000 0.507 31 H N -0.321 118.834 119.070 0.141 0.000 3.004 31 H HA 0.504 5.059 4.556 -0.002 0.000 0.267 31 H C 0.781 176.101 175.328 -0.014 0.000 1.165 31 H CA -0.781 55.295 56.048 0.048 0.000 1.450 31 H CB 0.252 30.063 29.762 0.082 0.000 1.488 31 H HN 0.380 nan 8.280 nan 0.000 0.478 32 L N 5.425 126.423 121.223 -0.376 0.000 2.499 32 L HA 0.022 4.361 4.340 -0.002 0.000 0.273 32 L C -0.120 176.587 176.870 -0.272 0.000 1.195 32 L CA 0.542 55.225 54.840 -0.261 0.000 0.882 32 L CB 0.287 42.197 42.059 -0.248 0.000 1.133 32 L HN 0.836 nan 8.230 nan 0.000 0.483 33 L N 2.996 124.174 121.223 -0.075 0.000 2.189 33 L HA 0.252 4.591 4.340 -0.002 0.000 0.199 33 L C 0.867 177.720 176.870 -0.028 0.000 1.074 33 L CA 0.706 55.547 54.840 0.001 0.000 0.783 33 L CB -0.116 41.983 42.059 0.065 0.000 0.955 33 L HN 0.773 nan 8.230 nan 0.000 0.460 34 T N -1.739 112.807 114.554 -0.014 0.000 2.885 34 T HA 0.242 4.591 4.350 -0.002 0.000 0.322 34 T C -0.239 174.391 174.700 -0.117 0.000 1.387 34 T CA -0.643 61.432 62.100 -0.042 0.000 1.041 34 T CB 1.671 70.558 68.868 0.031 0.000 1.287 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 1.174 121.424 120.400 -0.249 0.000 2.404 35 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 35 K C 0.888 177.438 176.600 -0.084 0.000 1.023 35 K CA -0.088 55.910 56.287 -0.482 0.000 1.094 35 K CB 0.376 32.465 32.500 -0.684 0.000 0.841 35 K HN 0.467 nan 8.250 nan 0.000 0.523 36 S N 1.827 117.533 115.700 0.010 0.000 2.564 36 S HA 0.115 4.584 4.470 -0.002 0.000 0.278 36 S C -1.842 172.861 174.600 0.172 0.000 1.333 36 S CA -1.335 56.915 58.200 0.082 0.000 1.048 36 S CB 0.818 64.058 63.200 0.067 0.000 0.900 36 S HN -0.076 nan 8.310 nan 0.000 0.505 37 P HA 0.095 nan 4.420 nan 0.000 0.237 37 P C -0.379 177.096 177.300 0.292 0.000 1.178 37 P CA 0.254 63.450 63.100 0.161 0.000 0.766 37 P CB -0.131 31.624 31.700 0.091 0.000 0.876 38 S N 0.412 116.261 115.700 0.247 0.000 2.475 38 S HA 0.221 4.690 4.470 -0.002 0.000 0.281 38 S C 1.053 175.697 174.600 0.073 0.000 1.198 38 S CA -0.744 57.559 58.200 0.172 0.000 1.063 38 S CB 1.106 64.347 63.200 0.069 0.000 0.972 38 S HN -0.056 nan 8.310 nan 0.000 0.486 39 L N 2.149 123.328 121.223 -0.074 0.000 2.191 39 L HA -0.145 4.194 4.340 -0.002 0.000 0.212 39 L C 1.386 178.096 176.870 -0.267 0.000 1.103 39 L CA 1.335 55.894 54.840 -0.469 0.000 0.769 39 L CB -0.427 41.494 42.059 -0.231 0.000 0.908 39 L HN 0.678 nan 8.230 nan 0.000 0.438 40 N N 0.206 118.839 118.700 -0.111 0.000 2.250 40 N HA -0.072 4.667 4.740 -0.002 0.000 0.181 40 N C 1.846 177.317 175.510 -0.066 0.000 1.017 40 N CA 1.281 54.285 53.050 -0.077 0.000 0.866 40 N CB -0.046 38.419 38.487 -0.035 0.000 0.985 40 N HN 0.340 nan 8.380 nan 0.000 0.429 41 A N 1.096 123.891 122.820 -0.041 0.000 1.940 41 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 41 A C 2.336 179.897 177.584 -0.039 0.000 1.176 41 A CA 1.886 53.912 52.037 -0.019 0.000 0.631 41 A CB -0.617 18.393 19.000 0.017 0.000 0.814 41 A HN 0.318 nan 8.150 nan 0.000 0.446 42 A N -0.487 122.275 122.820 -0.096 0.000 1.898 42 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 42 A C 2.078 179.597 177.584 -0.108 0.000 1.181 42 A CA 1.967 53.930 52.037 -0.123 0.000 0.620 42 A CB -0.376 18.407 19.000 -0.362 0.000 0.819 42 A HN 0.427 nan 8.150 nan 0.000 0.442 43 K N -0.083 120.237 120.400 -0.134 0.000 2.097 43 K HA -0.105 4.215 4.320 -0.002 0.000 0.206 43 K C 2.405 178.976 176.600 -0.047 0.000 1.049 43 K CA 1.416 57.651 56.287 -0.087 0.000 0.933 43 K CB -0.219 32.230 32.500 -0.085 0.000 0.717 43 K HN 0.491 nan 8.250 nan 0.000 0.442 44 S N 0.363 116.039 115.700 -0.041 0.000 2.368 44 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 44 S C 1.696 176.289 174.600 -0.012 0.000 1.029 44 S CA 1.004 59.191 58.200 -0.023 0.000 0.988 44 S CB -0.161 63.027 63.200 -0.020 0.000 0.838 44 S HN 0.211 nan 8.310 nan 0.000 0.462 45 E N 0.976 121.171 120.200 -0.009 0.000 2.072 45 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 45 E C 2.102 178.713 176.600 0.018 0.000 0.985 45 E CA 0.931 57.337 56.400 0.010 0.000 0.801 45 E CB -0.674 29.037 29.700 0.018 0.000 0.750 45 E HN 0.502 nan 8.360 nan 0.000 0.452 46 L N 2.095 123.323 121.223 0.009 0.000 1.990 46 L HA -0.210 4.129 4.340 -0.002 0.000 0.213 46 L C 1.547 178.414 176.870 -0.004 0.000 1.072 46 L CA 2.042 56.886 54.840 0.007 0.000 0.755 46 L CB -0.549 41.508 42.059 -0.003 0.000 0.889 46 L HN -0.075 nan 8.230 nan 0.000 0.432 47 D N -0.554 119.841 120.400 -0.008 0.000 2.144 47 D HA -0.207 4.433 4.640 -0.002 0.000 0.200 47 D C 2.139 178.435 176.300 -0.006 0.000 0.978 47 D CA 1.308 55.303 54.000 -0.008 0.000 0.833 47 D CB -0.114 40.680 40.800 -0.010 0.000 0.961 47 D HN 0.433 nan 8.370 nan 0.000 0.470 48 K N 0.707 121.106 120.400 -0.002 0.000 2.057 48 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 48 K C 1.962 178.563 176.600 0.001 0.000 1.049 48 K CA 1.338 57.626 56.287 0.001 0.000 0.931 48 K CB -0.030 32.473 32.500 0.005 0.000 0.714 48 K HN 0.030 nan 8.250 nan 0.000 0.440 49 A N 0.808 123.629 122.820 0.002 0.000 1.930 49 A HA -0.082 4.237 4.320 -0.002 0.000 0.217 49 A C 1.910 179.475 177.584 -0.032 0.000 1.175 49 A CA 1.152 53.181 52.037 -0.013 0.000 0.627 49 A CB -0.232 18.756 19.000 -0.020 0.000 0.815 49 A HN 0.304 nan 8.150 nan 0.000 0.443 50 I N -2.046 118.508 120.570 -0.026 0.000 3.081 50 I HA 0.168 4.337 4.170 -0.002 0.000 0.274 50 I C 1.739 177.848 176.117 -0.013 0.000 1.178 50 I CA 1.354 62.640 61.300 -0.023 0.000 1.460 50 I CB -1.192 36.796 38.000 -0.021 0.000 1.137 50 I HN 0.514 nan 8.210 nan 0.000 0.443 51 G N 2.819 111.613 108.800 -0.009 0.000 2.142 51 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.225 51 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.225 51 G C 0.343 175.240 174.900 -0.005 0.000 1.015 51 G CA 0.396 45.492 45.100 -0.006 0.000 0.716 51 G HN 0.584 nan 8.290 nan 0.000 0.508 52 R N -2.041 118.455 120.500 -0.006 0.000 2.766 52 R HA 0.560 4.899 4.340 -0.002 0.000 0.270 52 R C -1.223 175.073 176.300 -0.006 0.000 1.035 52 R CA -1.046 55.050 56.100 -0.005 0.000 0.911 52 R CB 0.248 30.545 30.300 -0.004 0.000 1.243 52 R HN -0.007 nan 8.270 nan 0.000 0.460 53 N N -0.096 118.601 118.700 -0.006 0.000 2.402 53 N HA 0.213 4.952 4.740 -0.002 0.000 0.252 53 N C -0.254 175.253 175.510 -0.006 0.000 1.118 53 N CA -0.284 52.762 53.050 -0.007 0.000 0.945 53 N CB 0.813 39.297 38.487 -0.006 0.000 1.147 53 N HN 0.519 nan 8.380 nan 0.000 0.495 54 C N 1.306 120.602 119.300 -0.007 0.000 2.674 54 C HA 0.241 4.700 4.460 -0.002 0.000 0.276 54 C C 1.108 176.095 174.990 -0.005 0.000 1.300 54 C CA -0.355 58.660 59.018 -0.005 0.000 1.732 54 C CB -1.387 26.350 27.740 -0.004 0.000 2.076 54 C HN 0.957 nan 8.230 nan 0.000 0.548 55 N N 0.102 118.796 118.700 -0.010 0.000 2.754 55 N HA -0.127 4.612 4.740 -0.002 0.000 0.248 55 N C 0.709 176.211 175.510 -0.012 0.000 1.093 55 N CA 1.415 54.457 53.050 -0.012 0.000 0.699 55 N CB -1.327 37.155 38.487 -0.007 0.000 1.016 55 N HN 0.945 nan 8.380 nan 0.000 0.552 56 G N -2.523 106.267 108.800 -0.016 0.000 2.162 56 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.260 56 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.260 56 G C 0.099 175.005 174.900 0.011 0.000 0.976 56 G CA 0.736 45.828 45.100 -0.014 0.000 0.655 56 G HN 1.409 nan 8.290 nan 0.000 0.533 57 V N 1.427 121.348 119.914 0.012 0.000 2.760 57 V HA 0.832 4.951 4.120 -0.002 0.000 0.309 57 V C -0.020 176.085 176.094 0.018 0.000 1.077 57 V CA -0.480 61.833 62.300 0.022 0.000 0.910 57 V CB 1.849 33.684 31.823 0.019 0.000 1.008 57 V HN 0.940 nan 8.190 nan 0.000 0.424 58 I N 2.858 123.443 120.570 0.026 0.000 3.067 58 I HA 0.845 5.014 4.170 -0.002 0.000 0.312 58 I C 0.162 176.290 176.117 0.020 0.000 1.073 58 I CA -0.540 60.772 61.300 0.020 0.000 1.016 58 I CB 2.380 40.391 38.000 0.019 0.000 1.227 58 I HN 0.705 nan 8.210 nan 0.000 0.456 59 T N -0.810 113.752 114.554 0.015 0.000 2.847 59 T HA 0.294 4.643 4.350 -0.002 0.000 0.279 59 T C 0.782 175.492 174.700 0.017 0.000 0.984 59 T CA -0.472 61.635 62.100 0.013 0.000 0.988 59 T CB 1.771 70.644 68.868 0.009 0.000 1.040 59 T HN 0.891 nan 8.240 nan 0.000 0.528 60 K N 0.288 120.696 120.400 0.014 0.000 2.032 60 K HA -0.205 4.114 4.320 -0.002 0.000 0.209 60 K C 1.902 178.516 176.600 0.024 0.000 1.048 60 K CA 1.859 58.156 56.287 0.016 0.000 0.927 60 K CB -0.365 32.141 32.500 0.009 0.000 0.712 60 K HN 0.706 nan 8.250 nan 0.000 0.441 61 D N 0.533 120.944 120.400 0.018 0.000 2.154 61 D HA -0.221 4.418 4.640 -0.002 0.000 0.190 61 D C 1.734 178.049 176.300 0.025 0.000 1.003 61 D CA 1.731 55.742 54.000 0.018 0.000 0.849 61 D CB 0.052 40.858 40.800 0.009 0.000 0.942 61 D HN 0.394 nan 8.370 nan 0.000 0.446 62 E N 0.161 120.373 120.200 0.020 0.000 2.106 62 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 62 E C 2.121 178.738 176.600 0.029 0.000 0.984 62 E CA 0.734 57.144 56.400 0.016 0.000 0.806 62 E CB -0.034 29.670 29.700 0.006 0.000 0.750 62 E HN 0.218 nan 8.360 nan 0.000 0.458 63 A N 1.527 124.371 122.820 0.040 0.000 1.902 63 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 63 A C 1.893 179.548 177.584 0.119 0.000 1.181 63 A CA 1.528 53.602 52.037 0.061 0.000 0.623 63 A CB -0.392 18.636 19.000 0.047 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.443 64 E N -0.600 119.673 120.200 0.121 0.000 2.208 64 E HA -0.144 4.206 4.350 -0.002 0.000 0.193 64 E C 2.018 178.736 176.600 0.196 0.000 0.988 64 E CA 0.965 57.486 56.400 0.203 0.000 0.828 64 E CB -0.088 29.689 29.700 0.129 0.000 0.763 64 E HN 0.651 nan 8.360 nan 0.000 0.478 65 K N 1.270 121.737 120.400 0.113 0.000 2.025 65 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 65 K C 2.134 178.797 176.600 0.106 0.000 1.049 65 K CA 0.844 57.180 56.287 0.083 0.000 0.933 65 K CB -0.019 32.504 32.500 0.037 0.000 0.714 65 K HN 0.087 nan 8.250 nan 0.000 0.438 66 L N 0.188 121.464 121.223 0.089 0.000 2.083 66 L HA -0.181 4.159 4.340 -0.002 0.000 0.209 66 L C 2.436 179.475 176.870 0.283 0.000 1.083 66 L CA 1.359 56.238 54.840 0.064 0.000 0.752 66 L CB -0.482 41.500 42.059 -0.129 0.000 0.899 66 L HN 0.247 nan 8.230 nan 0.000 0.433 67 F N 1.069 121.121 119.950 0.170 0.000 2.102 67 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 67 F C 2.259 178.258 175.800 0.331 0.000 1.105 67 F CA 1.692 59.862 58.000 0.283 0.000 1.239 67 F CB -0.077 39.078 39.000 0.257 0.000 0.991 67 F HN 0.143 nan 8.300 nan 0.000 0.474 68 N N -0.144 118.730 118.700 0.290 0.000 2.104 68 N HA -0.254 4.485 4.740 -0.002 0.000 0.190 68 N C 1.640 177.248 175.510 0.163 0.000 1.024 68 N CA 1.610 54.779 53.050 0.197 0.000 0.853 68 N CB -0.187 38.353 38.487 0.088 0.000 1.008 68 N HN 0.470 nan 8.380 nan 0.000 0.424 69 Q N 0.378 120.271 119.800 0.155 0.000 2.084 69 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 69 Q C 1.091 177.176 176.000 0.141 0.000 0.978 69 Q CA 1.106 56.982 55.803 0.122 0.000 0.844 69 Q CB 0.075 28.873 28.738 0.100 0.000 0.898 69 Q HN 0.393 nan 8.270 nan 0.000 0.426 70 D N -0.069 120.468 120.400 0.228 0.000 2.117 70 D HA -0.108 4.531 4.640 -0.002 0.000 0.198 70 D C 2.001 178.439 176.300 0.231 0.000 0.982 70 D CA 0.860 55.003 54.000 0.238 0.000 0.828 70 D CB -0.132 40.877 40.800 0.349 0.000 0.967 70 D HN 0.046 nan 8.370 nan 0.000 0.464 71 V N 1.054 121.076 119.914 0.181 0.000 2.295 71 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 71 V C 2.148 178.232 176.094 -0.018 0.000 1.049 71 V CA 1.909 64.193 62.300 -0.027 0.000 1.024 71 V CB -0.520 30.996 31.823 -0.512 0.000 0.648 71 V HN 0.093 nan 8.190 nan 0.000 0.447 72 D N 0.251 120.665 120.400 0.024 0.000 2.116 72 D HA -0.191 4.448 4.640 -0.002 0.000 0.193 72 D C 2.095 178.400 176.300 0.008 0.000 0.998 72 D CA 1.682 55.696 54.000 0.024 0.000 0.836 72 D CB -0.174 40.656 40.800 0.049 0.000 0.951 72 D HN 0.383 nan 8.370 nan 0.000 0.449 73 A N 0.258 123.093 122.820 0.025 0.000 1.933 73 A HA 0.057 4.376 4.320 -0.002 0.000 0.218 73 A C 2.341 179.916 177.584 -0.015 0.000 1.175 73 A CA 2.052 54.092 52.037 0.005 0.000 0.628 73 A CB -1.007 18.000 19.000 0.012 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 A N -0.443 122.380 122.820 0.006 0.000 1.877 74 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 74 A C 2.229 179.778 177.584 -0.059 0.000 1.186 74 A CA 1.865 53.901 52.037 -0.002 0.000 0.620 74 A CB -1.045 18.005 19.000 0.083 0.000 0.822 74 A HN 0.406 nan 8.150 nan 0.000 0.443 75 V N -0.082 119.786 119.914 -0.076 0.000 2.332 75 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 75 V C 2.648 178.634 176.094 -0.180 0.000 1.055 75 V CA 2.347 64.552 62.300 -0.158 0.000 1.038 75 V CB -0.824 30.931 31.823 -0.113 0.000 0.651 75 V HN 0.518 nan 8.190 nan 0.000 0.450 76 R N -0.089 120.350 120.500 -0.102 0.000 2.115 76 R HA -0.069 4.270 4.340 -0.002 0.000 0.230 76 R C 2.437 178.686 176.300 -0.085 0.000 1.111 76 R CA 1.274 57.324 56.100 -0.083 0.000 0.976 76 R CB -0.675 29.597 30.300 -0.045 0.000 0.870 76 R HN 0.606 nan 8.270 nan 0.000 0.445 77 G N 1.049 109.801 108.800 -0.080 0.000 2.404 77 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.215 77 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.215 77 G C 1.423 176.268 174.900 -0.092 0.000 1.174 77 G CA 0.437 45.494 45.100 -0.072 0.000 0.780 77 G HN 0.140 nan 8.290 nan 0.000 0.537 78 I N 0.591 121.080 120.570 -0.135 0.000 2.145 78 I HA -0.223 3.946 4.170 -0.002 0.000 0.244 78 I C 2.634 178.648 176.117 -0.171 0.000 1.075 78 I CA 1.036 62.231 61.300 -0.175 0.000 1.332 78 I CB -0.177 37.624 38.000 -0.332 0.000 1.033 78 I HN 0.132 nan 8.210 nan 0.000 0.410 79 L N -0.292 120.812 121.223 -0.197 0.000 2.291 79 L HA -0.117 4.222 4.340 -0.002 0.000 0.214 79 L C 2.392 179.219 176.870 -0.072 0.000 1.120 79 L CA 0.985 55.741 54.840 -0.140 0.000 0.799 79 L CB -0.450 41.528 42.059 -0.135 0.000 0.925 79 L HN 0.167 nan 8.230 nan 0.000 0.446 80 R N -0.737 119.723 120.500 -0.065 0.000 2.280 80 R HA 0.074 4.413 4.340 -0.002 0.000 0.195 80 R C 0.660 176.941 176.300 -0.031 0.000 0.935 80 R CA -0.139 55.937 56.100 -0.040 0.000 1.033 80 R CB 0.107 30.385 30.300 -0.037 0.000 0.964 80 R HN 0.215 nan 8.270 nan 0.000 0.489 81 N N 0.616 119.294 118.700 -0.037 0.000 2.434 81 N HA 0.089 4.828 4.740 -0.002 0.000 0.272 81 N C 0.338 175.841 175.510 -0.011 0.000 1.040 81 N CA 0.068 53.104 53.050 -0.024 0.000 0.956 81 N CB 1.758 40.228 38.487 -0.029 0.000 1.108 81 N HN 0.037 nan 8.380 nan 0.000 0.481 82 A N 4.136 126.953 122.820 -0.005 0.000 2.067 82 A HA -0.086 4.233 4.320 -0.002 0.000 0.219 82 A C 1.874 179.463 177.584 0.007 0.000 1.158 82 A CA 1.320 53.358 52.037 0.002 0.000 0.661 82 A CB 0.053 19.054 19.000 0.001 0.000 0.801 82 A HN 0.705 nan 8.150 nan 0.000 0.452 83 K N -0.747 119.657 120.400 0.007 0.000 2.211 83 K HA 0.289 4.608 4.320 -0.002 0.000 0.201 83 K C 1.588 178.200 176.600 0.021 0.000 1.052 83 K CA 0.467 56.762 56.287 0.013 0.000 0.973 83 K CB -0.052 32.456 32.500 0.014 0.000 0.766 83 K HN 0.449 nan 8.250 nan 0.000 0.466 84 L N 0.334 121.567 121.223 0.016 0.000 2.168 84 L HA 0.035 4.374 4.340 -0.002 0.000 0.203 84 L C 2.342 179.249 176.870 0.063 0.000 1.078 84 L CA 0.720 55.579 54.840 0.030 0.000 0.780 84 L CB -0.280 41.782 42.059 0.004 0.000 0.939 84 L HN 0.063 nan 8.230 nan 0.000 0.451 85 K N 0.674 121.097 120.400 0.037 0.000 2.020 85 K HA -0.190 4.130 4.320 -0.002 0.000 0.212 85 K C -0.500 176.166 176.600 0.109 0.000 1.050 85 K CA 1.855 58.177 56.287 0.059 0.000 0.929 85 K CB -0.860 31.654 32.500 0.023 0.000 0.714 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.121 nan 4.420 nan 0.000 0.216 86 P C 1.573 178.922 177.300 0.081 0.000 1.150 86 P CA 1.106 64.246 63.100 0.067 0.000 0.837 86 P CB -0.072 31.651 31.700 0.039 0.000 0.786 87 V N -1.047 118.921 119.914 0.091 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 87 V C 2.540 178.717 176.094 0.137 0.000 1.045 87 V CA 1.676 64.033 62.300 0.095 0.000 1.024 87 V CB -1.653 30.219 31.823 0.081 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.546 121.874 120.300 0.047 0.000 2.081 88 Y HA -0.310 4.238 4.550 -0.003 0.000 0.280 88 Y C 2.473 178.401 175.900 0.048 0.000 1.163 88 Y CA 2.271 60.401 58.100 0.050 0.000 1.135 88 Y CB -0.302 38.177 38.460 0.032 0.000 0.970 88 Y HN 0.291 nan 8.280 nan 0.000 0.498 89 D N -0.842 119.676 120.400 0.197 0.000 2.178 89 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 89 D C 2.382 178.699 176.300 0.028 0.000 0.980 89 D CA 1.624 55.687 54.000 0.103 0.000 0.842 89 D CB -0.473 40.395 40.800 0.113 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.472 90 S N -0.566 115.158 115.700 0.040 0.000 2.489 90 S HA -0.003 4.466 4.470 -0.002 0.000 0.228 90 S C 1.048 175.676 174.600 0.047 0.000 0.995 90 S CA -0.044 58.180 58.200 0.040 0.000 0.934 90 S CB -0.158 63.070 63.200 0.046 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 2.911 124.137 121.223 0.005 0.000 2.421 91 L HA 0.374 4.713 4.340 -0.002 0.000 0.263 91 L C 0.631 177.459 176.870 -0.070 0.000 1.122 91 L CA -0.914 53.933 54.840 0.011 0.000 0.804 91 L CB 0.549 42.595 42.059 -0.021 0.000 1.150 91 L HN 0.387 nan 8.230 nan 0.000 0.457 92 D N 1.057 121.421 120.400 -0.061 0.000 2.398 92 D HA 0.101 4.740 4.640 -0.002 0.000 0.247 92 D C 0.738 176.943 176.300 -0.159 0.000 1.227 92 D CA -0.154 53.786 54.000 -0.100 0.000 0.980 92 D CB 1.363 42.103 40.800 -0.101 0.000 1.106 92 D HN 0.560 nan 8.370 nan 0.000 0.493 93 A N 0.479 123.221 122.820 -0.130 0.000 1.902 93 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 93 A C 2.393 179.880 177.584 -0.162 0.000 1.181 93 A CA 1.465 53.432 52.037 -0.116 0.000 0.623 93 A CB -0.906 18.072 19.000 -0.037 0.000 0.818 93 A HN 0.431 nan 8.150 nan 0.000 0.443 94 V N 0.006 119.766 119.914 -0.256 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 94 V C 2.608 178.394 176.094 -0.514 0.000 1.045 94 V CA 2.203 64.195 62.300 -0.514 0.000 1.024 94 V CB -0.821 30.556 31.823 -0.744 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.355 119.911 120.500 -0.390 0.000 2.120 95 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 95 R C 2.510 178.686 176.300 -0.206 0.000 1.123 95 R CA 1.172 57.090 56.100 -0.303 0.000 0.975 95 R CB -0.346 29.867 30.300 -0.146 0.000 0.866 95 R HN 0.459 nan 8.270 nan 0.000 0.446 96 R N 0.018 120.389 120.500 -0.214 0.000 2.091 96 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 96 R C 2.383 178.642 176.300 -0.067 0.000 1.136 96 R CA 1.674 57.642 56.100 -0.219 0.000 0.959 96 R CB -0.438 29.604 30.300 -0.430 0.000 0.856 96 R HN 0.274 nan 8.270 nan 0.000 0.437 97 C N -0.242 118.981 119.300 -0.128 0.000 2.413 97 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 97 C C 2.873 177.763 174.990 -0.167 0.000 1.265 97 C CA 0.774 59.740 59.018 -0.086 0.000 1.752 97 C CB -0.987 26.761 27.740 0.013 0.000 1.998 97 C HN 0.605 nan 8.230 nan 0.000 0.489 98 A N -0.172 122.420 122.820 -0.381 0.000 1.930 98 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 98 A C 2.028 179.410 177.584 -0.336 0.000 1.175 98 A CA 1.485 53.169 52.037 -0.588 0.000 0.627 98 A CB -0.527 17.605 19.000 -1.446 0.000 0.815 98 A HN 0.507 nan 8.150 nan 0.000 0.443 99 L N -0.150 121.036 121.223 -0.061 0.000 2.109 99 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 99 L C 2.189 179.117 176.870 0.097 0.000 1.086 99 L CA 1.467 56.429 54.840 0.202 0.000 0.760 99 L CB -0.339 41.917 42.059 0.329 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.360 120.261 120.570 0.086 0.000 2.264 100 I HA -0.342 3.827 4.170 -0.002 0.000 0.248 100 I C 2.242 178.391 176.117 0.052 0.000 1.111 100 I CA 1.758 63.095 61.300 0.061 0.000 1.382 100 I CB -0.499 37.525 38.000 0.039 0.000 1.060 100 I HN 0.447 nan 8.210 nan 0.000 0.418 101 N N 0.863 119.572 118.700 0.014 0.000 2.084 101 N HA -0.205 4.534 4.740 -0.002 0.000 0.190 101 N C 2.049 177.619 175.510 0.101 0.000 1.030 101 N CA 1.453 54.531 53.050 0.047 0.000 0.849 101 N CB -0.026 38.479 38.487 0.030 0.000 1.012 101 N HN 0.160 nan 8.380 nan 0.000 0.423 102 M N -0.273 119.332 119.600 0.009 0.000 2.080 102 M HA -0.172 4.307 4.480 -0.002 0.000 0.260 102 M C 2.064 178.303 176.300 -0.102 0.000 1.068 102 M CA 1.181 56.396 55.300 -0.140 0.000 1.109 102 M CB -0.284 32.109 32.600 -0.345 0.000 1.342 102 M HN 0.081 nan 8.290 nan 0.000 0.405 103 V N -0.019 119.873 119.914 -0.036 0.000 2.287 103 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 103 V C 2.142 178.260 176.094 0.040 0.000 1.053 103 V CA 2.014 64.301 62.300 -0.021 0.000 1.027 103 V CB -0.821 30.994 31.823 -0.014 0.000 0.646 103 V HN 0.364 nan 8.190 nan 0.000 0.447 104 F N 0.521 120.453 119.950 -0.029 0.000 2.126 104 F HA -0.275 4.250 4.527 -0.002 0.000 0.299 104 F C 2.624 178.440 175.800 0.027 0.000 1.096 104 F CA 2.474 60.481 58.000 0.011 0.000 1.255 104 F CB -0.184 38.842 39.000 0.044 0.000 0.997 104 F HN 0.135 nan 8.300 nan 0.000 0.479 105 Q N -0.065 119.887 119.800 0.254 0.000 2.049 105 Q HA -0.183 4.156 4.340 -0.002 0.000 0.198 105 Q C 2.015 178.054 176.000 0.064 0.000 0.971 105 Q CA 1.961 57.881 55.803 0.196 0.000 0.833 105 Q CB -0.097 28.786 28.738 0.243 0.000 0.896 105 Q HN 0.623 nan 8.270 nan 0.000 0.434 106 M N -2.339 117.256 119.600 -0.008 0.000 2.313 106 M HA 0.378 4.857 4.480 -0.002 0.000 0.273 106 M C 0.356 176.625 176.300 -0.052 0.000 1.049 106 M CA 0.609 55.889 55.300 -0.032 0.000 1.004 106 M CB 1.362 33.916 32.600 -0.076 0.000 1.461 106 M HN 0.120 nan 8.290 nan 0.000 0.514 107 G N 1.745 110.503 108.800 -0.070 0.000 2.733 107 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.686 107 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.686 107 G C -0.121 174.739 174.900 -0.066 0.000 1.373 107 G CA -0.005 45.052 45.100 -0.071 0.000 0.838 107 G HN 0.509 nan 8.290 nan 0.000 0.588 108 E N -0.246 119.920 120.200 -0.057 0.000 2.049 108 E HA -0.189 4.160 4.350 -0.002 0.000 0.198 108 E C 2.764 179.342 176.600 -0.036 0.000 1.007 108 E CA 2.151 58.522 56.400 -0.049 0.000 0.809 108 E CB -0.162 29.513 29.700 -0.042 0.000 0.749 108 E HN 0.645 nan 8.360 nan 0.000 0.450 109 T N -0.193 114.346 114.554 -0.025 0.000 2.652 109 T HA -0.160 4.190 4.350 -0.002 0.000 0.267 109 T C 1.778 176.489 174.700 0.019 0.000 1.039 109 T CA 1.336 63.434 62.100 -0.003 0.000 1.153 109 T CB -0.693 68.173 68.868 -0.003 0.000 0.863 109 T HN 0.390 nan 8.240 nan 0.000 0.428 110 G N 0.987 109.794 108.800 0.012 0.000 2.446 110 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 110 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 110 G C 1.712 176.646 174.900 0.057 0.000 1.168 110 G CA 1.095 46.229 45.100 0.056 0.000 0.771 110 G HN 0.450 nan 8.290 nan 0.000 0.551 111 V N 1.514 121.364 119.914 -0.107 0.000 2.358 111 V HA -0.061 4.058 4.120 -0.002 0.000 0.246 111 V C 3.283 179.351 176.094 -0.043 0.000 1.047 111 V CA 1.788 63.933 62.300 -0.258 0.000 1.035 111 V CB -0.823 30.827 31.823 -0.288 0.000 0.658 111 V HN 0.466 nan 8.190 nan 0.000 0.452 112 A N 0.642 123.465 122.820 0.005 0.000 2.125 112 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 112 A C 2.261 179.901 177.584 0.094 0.000 1.156 112 A CA 1.559 53.619 52.037 0.039 0.000 0.671 112 A CB -0.890 18.121 19.000 0.018 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -1.704 107.193 108.800 0.161 0.000 2.534 113 G HA2 0.025 3.984 3.960 -0.002 0.000 0.217 113 G HA3 0.025 3.984 3.960 -0.002 0.000 0.217 113 G C 0.611 175.648 174.900 0.228 0.000 1.128 113 G CA 0.023 45.231 45.100 0.180 0.000 0.784 113 G HN 0.496 nan 8.290 nan 0.000 0.542 114 F N 2.113 122.048 119.950 -0.026 0.000 2.733 114 F HA 0.159 4.685 4.527 -0.003 0.000 0.344 114 F C 2.005 177.787 175.800 -0.030 0.000 1.179 114 F CA -0.638 57.347 58.000 -0.026 0.000 1.316 114 F CB -0.001 38.971 39.000 -0.046 0.000 1.577 114 F HN -0.044 nan 8.300 nan 0.000 0.591 115 T N -0.263 114.353 114.554 0.102 0.000 2.624 115 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 115 T C 1.988 176.705 174.700 0.028 0.000 1.041 115 T CA 1.777 63.906 62.100 0.048 0.000 1.159 115 T CB -0.122 68.756 68.868 0.017 0.000 0.863 115 T HN 0.419 nan 8.240 nan 0.000 0.434 116 N N 0.956 119.662 118.700 0.011 0.000 2.120 116 N HA -0.035 4.704 4.740 -0.002 0.000 0.188 116 N C 2.210 177.720 175.510 -0.000 0.000 1.024 116 N CA 1.193 54.240 53.050 -0.006 0.000 0.852 116 N CB -0.467 38.007 38.487 -0.022 0.000 1.003 116 N HN 0.325 nan 8.380 nan 0.000 0.424 117 S N 1.555 117.276 115.700 0.034 0.000 2.383 117 S HA 0.048 4.517 4.470 -0.002 0.000 0.227 117 S C 2.213 176.797 174.600 -0.026 0.000 1.026 117 S CA 0.505 58.720 58.200 0.025 0.000 0.981 117 S CB -0.256 63.007 63.200 0.105 0.000 0.818 117 S HN 0.233 nan 8.310 nan 0.000 0.472 118 L N 1.045 122.269 121.223 0.002 0.000 2.042 118 L HA -0.128 4.211 4.340 -0.002 0.000 0.210 118 L C 2.943 179.791 176.870 -0.037 0.000 1.076 118 L CA 1.231 56.057 54.840 -0.023 0.000 0.749 118 L CB -0.493 41.573 42.059 0.012 0.000 0.893 118 L HN 0.240 nan 8.230 nan 0.000 0.432 119 R N 0.201 120.683 120.500 -0.030 0.000 2.073 119 R HA -0.160 4.179 4.340 -0.002 0.000 0.234 119 R C 2.264 178.518 176.300 -0.077 0.000 1.134 119 R CA 1.773 57.847 56.100 -0.043 0.000 0.952 119 R CB -0.318 29.962 30.300 -0.033 0.000 0.850 119 R HN 0.349 nan 8.270 nan 0.000 0.433 120 M N 0.296 119.847 119.600 -0.083 0.000 2.159 120 M HA -0.173 4.306 4.480 -0.002 0.000 0.263 120 M C 2.317 178.504 176.300 -0.187 0.000 1.063 120 M CA 1.459 56.685 55.300 -0.124 0.000 1.110 120 M CB -0.176 32.370 32.600 -0.091 0.000 1.374 120 M HN 0.122 nan 8.290 nan 0.000 0.411 121 L N -0.596 120.544 121.223 -0.139 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 121 L C 2.618 179.405 176.870 -0.139 0.000 1.078 121 L CA 1.289 56.065 54.840 -0.106 0.000 0.749 121 L CB -0.660 41.352 42.059 -0.077 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N -0.181 119.563 119.800 -0.094 0.000 2.135 122 Q HA -0.265 4.074 4.340 -0.002 0.000 0.204 122 Q C 2.042 177.956 176.000 -0.143 0.000 0.981 122 Q CA 1.549 57.307 55.803 -0.074 0.000 0.856 122 Q CB 0.008 28.719 28.738 -0.045 0.000 0.902 122 Q HN 0.577 nan 8.270 nan 0.000 0.425 123 Q N -0.164 119.514 119.800 -0.203 0.000 2.451 123 Q HA -0.014 4.325 4.340 -0.002 0.000 0.206 123 Q C -0.321 175.444 176.000 -0.392 0.000 0.947 123 Q CA 0.213 55.877 55.803 -0.232 0.000 0.937 123 Q CB 0.380 29.005 28.738 -0.189 0.000 1.025 123 Q HN 0.155 nan 8.270 nan 0.000 0.511 124 K N 0.119 120.107 120.400 -0.687 0.000 3.192 124 K HA -0.197 4.122 4.320 -0.002 0.000 0.278 124 K C -0.807 174.955 176.600 -1.397 0.000 1.164 124 K CA 0.505 55.934 56.287 -1.430 0.000 0.816 124 K CB -1.346 30.668 32.500 -0.809 0.000 1.256 124 K HN 0.257 nan 8.250 nan 0.000 0.497 125 R N 0.324 120.311 120.500 -0.854 0.000 3.171 125 R HA 0.106 4.445 4.340 -0.002 0.000 0.241 125 R C 0.719 176.852 176.300 -0.277 0.000 1.421 125 R CA -0.357 55.458 56.100 -0.475 0.000 1.444 125 R CB -0.189 29.957 30.300 -0.257 0.000 1.247 125 R HN 0.279 nan 8.270 nan 0.000 0.636 126 W N 0.752 122.048 121.300 -0.006 0.000 2.335 126 W HA -0.178 4.482 4.660 -0.000 0.000 0.311 126 W C 1.126 177.655 176.519 0.016 0.000 1.213 126 W CA 0.699 58.050 57.345 0.009 0.000 1.274 126 W CB -0.102 29.375 29.460 0.028 0.000 1.148 126 W HN 0.393 nan 8.180 nan 0.000 0.498 127 D N 0.161 120.693 120.400 0.219 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 127 D C 1.780 178.127 176.300 0.079 0.000 0.982 127 D CA 1.641 55.720 54.000 0.133 0.000 0.828 127 D CB -0.239 40.617 40.800 0.094 0.000 0.967 127 D HN 0.144 nan 8.370 nan 0.000 0.464 128 E N 0.458 120.681 120.200 0.038 0.000 2.077 128 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 128 E C 2.020 178.631 176.600 0.019 0.000 0.989 128 E CA 1.159 57.564 56.400 0.009 0.000 0.800 128 E CB -0.240 29.444 29.700 -0.028 0.000 0.746 128 E HN 0.256 nan 8.360 nan 0.000 0.452 129 A N 1.048 123.887 122.820 0.031 0.000 1.933 129 A HA -0.076 4.244 4.320 -0.002 0.000 0.218 129 A C 2.364 179.994 177.584 0.077 0.000 1.175 129 A CA 1.713 53.769 52.037 0.032 0.000 0.628 129 A CB -0.808 18.200 19.000 0.014 0.000 0.814 129 A HN 0.286 nan 8.150 nan 0.000 0.444 130 A N -0.564 122.328 122.820 0.120 0.000 1.902 130 A HA -0.007 4.312 4.320 -0.002 0.000 0.217 130 A C 2.231 179.860 177.584 0.076 0.000 1.181 130 A CA 1.779 53.902 52.037 0.143 0.000 0.623 130 A CB -0.905 18.187 19.000 0.153 0.000 0.818 130 A HN 0.369 nan 8.150 nan 0.000 0.443 131 V N 1.050 120.987 119.914 0.038 0.000 2.295 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 131 V C 2.505 178.585 176.094 -0.022 0.000 1.049 131 V CA 2.159 64.452 62.300 -0.011 0.000 1.024 131 V CB -0.887 30.931 31.823 -0.008 0.000 0.648 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.075 118.781 118.700 0.009 0.000 2.166 132 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 132 N C 1.892 177.437 175.510 0.058 0.000 1.019 132 N CA 1.328 54.384 53.050 0.011 0.000 0.856 132 N CB -0.055 38.440 38.487 0.012 0.000 0.993 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.780 122.091 121.223 0.147 0.000 2.131 133 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 133 L C 2.447 179.500 176.870 0.305 0.000 1.092 133 L CA 1.150 56.201 54.840 0.352 0.000 0.759 133 L CB -0.336 42.004 42.059 0.468 0.000 0.903 133 L HN 0.166 nan 8.230 nan 0.000 0.435 134 A N -0.871 121.951 122.820 0.003 0.000 2.119 134 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 134 A C 1.467 178.858 177.584 -0.322 0.000 1.153 134 A CA 0.725 52.491 52.037 -0.451 0.000 0.692 134 A CB -0.197 18.293 19.000 -0.850 0.000 0.799 134 A HN 0.097 nan 8.150 nan 0.000 0.458 135 K N 1.589 121.924 120.400 -0.108 0.000 2.751 135 K HA 0.223 4.542 4.320 -0.002 0.000 0.252 135 K C -0.532 176.065 176.600 -0.004 0.000 1.277 135 K CA 0.312 56.562 56.287 -0.061 0.000 1.226 135 K CB -0.166 32.299 32.500 -0.058 0.000 1.658 135 K HN 0.502 nan 8.250 nan 0.000 0.303 136 S N -1.938 113.815 115.700 0.088 0.000 2.570 136 S HA 0.357 4.826 4.470 -0.002 0.000 0.270 136 S C 0.599 175.327 174.600 0.214 0.000 1.149 136 S CA -1.160 57.122 58.200 0.137 0.000 0.837 136 S CB 1.668 65.054 63.200 0.309 0.000 1.124 136 S HN 0.337 nan 8.310 nan 0.000 0.465 137 R N -0.249 120.368 120.500 0.195 0.000 2.091 137 R HA -0.138 4.201 4.340 -0.002 0.000 0.238 137 R C 1.918 178.391 176.300 0.288 0.000 1.136 137 R CA 2.165 58.386 56.100 0.202 0.000 0.959 137 R CB -0.502 29.901 30.300 0.172 0.000 0.856 137 R HN 0.811 nan 8.270 nan 0.000 0.437 138 W N 0.556 121.985 121.300 0.215 0.000 2.304 138 W HA -0.320 4.340 4.660 -0.000 0.000 0.315 138 W C 1.886 178.541 176.519 0.228 0.000 1.233 138 W CA 2.031 59.523 57.345 0.245 0.000 1.261 138 W CB -0.903 28.778 29.460 0.369 0.000 1.150 138 W HN 0.220 nan 8.180 nan 0.000 0.494 139 Y N 1.407 121.678 120.300 -0.047 0.000 2.220 139 Y HA -0.159 4.390 4.550 -0.001 0.000 0.291 139 Y C 2.171 177.973 175.900 -0.165 0.000 1.129 139 Y CA 2.613 60.526 58.100 -0.312 0.000 1.161 139 Y CB -0.881 37.499 38.460 -0.135 0.000 0.997 139 Y HN -0.007 nan 8.280 nan 0.000 0.522 140 N N -0.457 118.323 118.700 0.133 0.000 2.188 140 N HA -0.177 4.562 4.740 -0.002 0.000 0.184 140 N C 1.635 177.118 175.510 -0.046 0.000 1.018 140 N CA 1.268 54.345 53.050 0.046 0.000 0.858 140 N CB -0.134 38.417 38.487 0.108 0.000 0.989 140 N HN 0.260 nan 8.380 nan 0.000 0.426 141 Q N -0.389 119.400 119.800 -0.019 0.000 2.163 141 Q HA 0.081 4.420 4.340 -0.002 0.000 0.198 141 Q C 0.269 176.224 176.000 -0.075 0.000 0.954 141 Q CA 1.038 56.831 55.803 -0.018 0.000 0.851 141 Q CB 0.082 28.852 28.738 0.053 0.000 0.928 141 Q HN 0.448 nan 8.270 nan 0.000 0.459 142 T N -2.841 111.619 114.554 -0.157 0.000 3.542 142 T HA 0.325 4.675 4.350 -0.002 0.000 0.276 142 T C -2.365 172.105 174.700 -0.382 0.000 1.412 142 T CA -1.543 60.441 62.100 -0.194 0.000 1.664 142 T CB 1.259 70.076 68.868 -0.085 0.000 0.863 142 T HN -0.063 nan 8.240 nan 0.000 0.661 143 P HA -0.104 nan 4.420 nan 0.000 0.216 143 P C 1.176 178.174 177.300 -0.503 0.000 1.153 143 P CA 1.181 63.855 63.100 -0.710 0.000 0.848 143 P CB 0.083 31.409 31.700 -0.624 0.000 0.787 144 N N -0.542 117.978 118.700 -0.300 0.000 2.142 144 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 144 N C 2.120 177.525 175.510 -0.175 0.000 1.023 144 N CA 0.585 53.513 53.050 -0.205 0.000 0.852 144 N CB -0.310 38.092 38.487 -0.141 0.000 0.998 144 N HN 0.076 nan 8.380 nan 0.000 0.424 145 R N 1.225 121.636 120.500 -0.149 0.000 2.062 145 R HA -0.049 4.290 4.340 -0.002 0.000 0.231 145 R C 2.209 178.459 176.300 -0.085 0.000 1.136 145 R CA 1.397 57.461 56.100 -0.059 0.000 0.948 145 R CB -0.267 30.055 30.300 0.036 0.000 0.845 145 R HN 0.153 nan 8.270 nan 0.000 0.430 146 A N 2.460 125.059 122.820 -0.370 0.000 1.908 146 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 146 A C 2.073 179.537 177.584 -0.201 0.000 1.181 146 A CA 2.005 53.618 52.037 -0.707 0.000 0.627 146 A CB -0.649 17.489 19.000 -1.436 0.000 0.818 146 A HN 0.601 nan 8.150 nan 0.000 0.445 147 K N -0.537 119.767 120.400 -0.161 0.000 2.211 147 K HA -0.121 4.199 4.320 -0.002 0.000 0.203 147 K C 1.984 178.589 176.600 0.009 0.000 1.050 147 K CA 1.247 57.535 56.287 0.002 0.000 0.945 147 K CB -0.296 32.210 32.500 0.009 0.000 0.732 147 K HN 0.427 nan 8.250 nan 0.000 0.451 148 R N 0.859 121.329 120.500 -0.051 0.000 2.073 148 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 148 R C 2.429 178.789 176.300 0.099 0.000 1.134 148 R CA 1.530 57.571 56.100 -0.097 0.000 0.952 148 R CB -0.454 29.634 30.300 -0.355 0.000 0.850 148 R HN 0.043 nan 8.270 nan 0.000 0.433 149 V N 1.413 121.450 119.914 0.205 0.000 2.358 149 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 149 V C 2.280 178.511 176.094 0.228 0.000 1.047 149 V CA 1.653 64.101 62.300 0.247 0.000 1.035 149 V CB -0.388 31.698 31.823 0.438 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N 0.036 120.816 120.570 0.351 0.000 2.208 150 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 150 I C 2.553 178.816 176.117 0.245 0.000 1.097 150 I CA 1.920 63.453 61.300 0.390 0.000 1.363 150 I CB -0.621 37.585 38.000 0.343 0.000 1.051 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.053 114.585 114.554 0.140 0.000 2.788 151 T HA -0.164 4.185 4.350 -0.002 0.000 0.268 151 T C 1.879 176.595 174.700 0.028 0.000 1.044 151 T CA 1.965 64.111 62.100 0.076 0.000 1.139 151 T CB -0.308 68.584 68.868 0.040 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 T N 1.374 115.929 114.554 0.001 0.000 2.746 152 T HA -0.009 4.340 4.350 -0.002 0.000 0.267 152 T C 1.596 176.164 174.700 -0.219 0.000 1.039 152 T CA 1.082 63.085 62.100 -0.161 0.000 1.142 152 T CB -0.509 68.228 68.868 -0.218 0.000 0.866 152 T HN 0.402 nan 8.240 nan 0.000 0.444 153 F N 0.832 120.729 119.950 -0.088 0.000 2.163 153 F HA 0.034 4.561 4.527 -0.001 0.000 0.297 153 F C 2.856 178.548 175.800 -0.180 0.000 1.094 153 F CA 0.614 58.541 58.000 -0.123 0.000 1.290 153 F CB -0.070 38.966 39.000 0.060 0.000 1.017 153 F HN -0.060 nan 8.300 nan 0.000 0.483 154 R N 0.178 120.768 120.500 0.151 0.000 2.083 154 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 154 R C 2.202 178.446 176.300 -0.093 0.000 1.137 154 R CA 2.159 58.313 56.100 0.090 0.000 0.951 154 R CB -0.478 29.894 30.300 0.121 0.000 0.851 154 R HN 0.364 nan 8.270 nan 0.000 0.434 155 T N -4.710 109.760 114.554 -0.140 0.000 3.040 155 T HA 0.175 4.524 4.350 -0.002 0.000 0.252 155 T C 1.327 175.853 174.700 -0.290 0.000 1.064 155 T CA 0.663 62.660 62.100 -0.172 0.000 1.110 155 T CB 0.624 69.435 68.868 -0.094 0.000 0.921 155 T HN 0.401 nan 8.240 nan 0.000 0.480 156 G N 1.447 110.021 108.800 -0.377 0.000 2.155 156 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 156 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 156 G C 0.217 174.892 174.900 -0.374 0.000 0.983 156 G CA 0.636 45.476 45.100 -0.434 0.000 0.676 156 G HN 1.413 nan 8.290 nan 0.000 0.528 157 S N -2.079 113.430 115.700 -0.318 0.000 2.709 157 S HA 0.704 5.173 4.470 -0.002 0.000 0.302 157 S C 0.089 174.542 174.600 -0.245 0.000 1.127 157 S CA -0.552 57.495 58.200 -0.255 0.000 0.905 157 S CB 1.149 64.297 63.200 -0.086 0.000 1.151 157 S HN 0.427 nan 8.310 nan 0.000 0.510 158 W N 0.574 121.879 121.300 0.008 0.000 3.325 158 W HA 0.298 4.958 4.660 -0.001 0.000 0.370 158 W C 0.545 177.126 176.519 0.103 0.000 1.169 158 W CA -0.463 56.921 57.345 0.065 0.000 1.874 158 W CB 0.114 29.595 29.460 0.034 0.000 1.076 158 W HN 0.681 nan 8.180 nan 0.000 0.684 159 D N 0.855 121.392 120.400 0.228 0.000 2.158 159 D HA -0.219 4.420 4.640 -0.002 0.000 0.197 159 D C 2.212 178.582 176.300 0.117 0.000 0.995 159 D CA 1.698 55.786 54.000 0.146 0.000 0.846 159 D CB -0.555 40.288 40.800 0.072 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.398 122.482 122.820 0.100 0.000 2.121 160 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 160 A C 1.408 178.847 177.584 -0.240 0.000 1.154 160 A CA 0.885 52.872 52.037 -0.083 0.000 0.679 160 A CB -0.583 18.325 19.000 -0.154 0.000 0.795 160 A HN 0.282 nan 8.150 nan 0.000 0.458 161 Y N -1.721 118.650 120.300 0.120 0.000 2.449 161 Y HA 0.180 4.729 4.550 -0.002 0.000 0.254 161 Y C 2.052 177.979 175.900 0.045 0.000 1.140 161 Y CA 0.399 58.555 58.100 0.093 0.000 1.272 161 Y CB 0.429 38.973 38.460 0.139 0.000 1.114 161 Y HN 0.053 nan 8.280 nan 0.000 0.525 162 K N 0.710 121.198 120.400 0.147 0.000 2.062 162 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 162 K C 1.549 178.174 176.600 0.041 0.000 1.051 162 K CA 0.999 57.337 56.287 0.085 0.000 0.941 162 K CB -0.325 32.221 32.500 0.077 0.000 0.719 162 K HN 0.231 nan 8.250 nan 0.000 0.440 163 N N 0.445 119.158 118.700 0.021 0.000 2.013 163 N HA -0.150 4.589 4.740 -0.002 0.000 0.195 163 N C 0.617 176.126 175.510 -0.002 0.000 1.051 163 N CA 0.810 53.859 53.050 -0.003 0.000 0.851 163 N CB -0.493 37.978 38.487 -0.027 0.000 1.044 163 N HN -0.002 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.217 121.223 -0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.843 54.840 0.004 0.000 0.813 164 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502