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 2pwq_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGSKELLRL QKELKDIENE NVQEIDAHIK DSNFFEWVGF IKGPEGTPYE DATA SEQUENCE GGHFTLAITI PNDYPYNPPK IKFVTKIWHP NISSQTGAIC LDVLKNEWSP DATA SEQUENCE ALTIRTALLS IQALLSDPQP DDPQDAEVAK MYKENHALFV KTASVWTKTF DATA SEQUENCE ATGP 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.773 175.800 -0.045 0.000 0.967 -2 F CA 0.000 57.986 58.000 -0.023 0.000 1.383 -2 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 -1 Q N 1.492 121.439 119.800 0.244 0.000 2.342 -1 Q HA 0.386 4.742 4.340 0.027 0.000 0.330 -1 Q C -0.108 175.920 176.000 0.047 0.000 1.117 -1 Q CA 1.341 57.215 55.803 0.120 0.000 1.010 -1 Q CB 0.242 29.028 28.738 0.080 0.000 1.204 -1 Q HN 0.772 nan 8.270 nan 0.000 0.400 0 G N 1.423 110.241 108.800 0.029 0.000 2.344 0 G HA2 0.110 4.087 3.960 0.027 0.000 0.282 0 G HA3 0.110 4.087 3.960 0.027 0.000 0.282 0 G C -0.936 173.969 174.900 0.009 0.000 1.281 0 G CA -0.324 44.777 45.100 0.001 0.000 0.877 0 G HN 0.951 nan 8.290 nan 0.000 0.494 1 S N -0.165 115.539 115.700 0.006 0.000 2.580 1 S HA 0.186 4.672 4.470 0.027 0.000 0.261 1 S C 1.760 176.376 174.600 0.028 0.000 1.366 1 S CA 0.954 59.166 58.200 0.021 0.000 0.996 1 S CB 0.944 64.164 63.200 0.033 0.000 0.902 1 S HN 1.243 nan 8.310 nan 0.000 0.566 2 K N 0.637 121.057 120.400 0.032 0.000 2.063 2 K HA -0.202 4.134 4.320 0.027 0.000 0.208 2 K C 1.543 178.180 176.600 0.062 0.000 1.048 2 K CA 1.871 58.184 56.287 0.043 0.000 0.928 2 K CB -0.476 32.041 32.500 0.029 0.000 0.713 2 K HN 0.645 nan 8.250 nan 0.000 0.442 3 E N 1.186 121.430 120.200 0.073 0.000 2.051 3 E HA -0.135 4.231 4.350 0.027 0.000 0.192 3 E C 1.950 178.598 176.600 0.079 0.000 0.991 3 E CA 0.981 57.463 56.400 0.137 0.000 0.799 3 E CB -0.243 29.606 29.700 0.249 0.000 0.748 3 E HN 0.163 nan 8.360 nan 0.000 0.449 4 L N 0.252 121.486 121.223 0.017 0.000 2.046 4 L HA -0.130 4.226 4.340 0.027 0.000 0.208 4 L C 1.977 178.775 176.870 -0.120 0.000 1.077 4 L CA 1.434 56.184 54.840 -0.149 0.000 0.747 4 L CB -0.268 41.674 42.059 -0.195 0.000 0.896 4 L HN 0.169 nan 8.230 nan 0.000 0.432 5 L N -1.279 119.931 121.223 -0.020 0.000 2.046 5 L HA -0.232 4.124 4.340 0.027 0.000 0.208 5 L C 2.726 179.643 176.870 0.079 0.000 1.077 5 L CA 1.204 56.064 54.840 0.034 0.000 0.747 5 L CB -0.536 41.569 42.059 0.077 0.000 0.896 5 L HN 0.254 nan 8.230 nan 0.000 0.432 6 R N 0.965 121.532 120.500 0.113 0.000 2.070 6 R HA -0.146 4.210 4.340 0.027 0.000 0.233 6 R C 2.166 178.606 176.300 0.234 0.000 1.137 6 R CA 1.711 57.921 56.100 0.183 0.000 0.945 6 R CB -0.837 29.600 30.300 0.228 0.000 0.845 6 R HN 0.224 nan 8.270 nan 0.000 0.430 7 L N 0.302 121.657 121.223 0.219 0.000 2.079 7 L HA -0.230 4.126 4.340 0.027 0.000 0.210 7 L C 2.653 179.723 176.870 0.333 0.000 1.081 7 L CA 1.758 56.795 54.840 0.328 0.000 0.752 7 L CB -0.518 41.721 42.059 0.300 0.000 0.896 7 L HN 0.388 nan 8.230 nan 0.000 0.433 8 Q N -0.222 119.695 119.800 0.194 0.000 2.079 8 Q HA -0.246 4.110 4.340 0.027 0.000 0.200 8 Q C 2.258 178.297 176.000 0.065 0.000 0.974 8 Q CA 1.495 57.361 55.803 0.105 0.000 0.840 8 Q CB -0.050 28.620 28.738 -0.114 0.000 0.898 8 Q HN 0.372 nan 8.270 nan 0.000 0.430 9 K N 0.984 121.447 120.400 0.105 0.000 2.026 9 K HA -0.191 4.145 4.320 0.027 0.000 0.208 9 K C 1.828 178.502 176.600 0.124 0.000 1.048 9 K CA 1.293 57.649 56.287 0.115 0.000 0.929 9 K CB 0.104 32.683 32.500 0.132 0.000 0.713 9 K HN 0.163 nan 8.250 nan 0.000 0.439 10 E N 0.620 120.934 120.200 0.190 0.000 2.070 10 E HA -0.240 4.126 4.350 0.027 0.000 0.197 10 E C 2.163 178.828 176.600 0.109 0.000 1.004 10 E CA 1.537 58.073 56.400 0.226 0.000 0.805 10 E CB -0.179 29.770 29.700 0.416 0.000 0.744 10 E HN 0.322 nan 8.360 nan 0.000 0.451 11 L N 0.937 122.156 121.223 -0.007 0.000 2.046 11 L HA -0.201 4.155 4.340 0.027 0.000 0.208 11 L C 2.486 179.295 176.870 -0.103 0.000 1.077 11 L CA 1.076 55.788 54.840 -0.212 0.000 0.747 11 L CB -0.287 41.538 42.059 -0.391 0.000 0.896 11 L HN -0.002 nan 8.230 nan 0.000 0.432 12 K N -0.181 120.197 120.400 -0.037 0.000 2.097 12 K HA -0.155 4.181 4.320 0.027 0.000 0.206 12 K C 1.657 178.266 176.600 0.015 0.000 1.049 12 K CA 1.275 57.557 56.287 -0.007 0.000 0.933 12 K CB -0.418 32.098 32.500 0.028 0.000 0.717 12 K HN 0.321 nan 8.250 nan 0.000 0.442 13 D N 0.916 121.339 120.400 0.037 0.000 2.117 13 D HA -0.048 4.609 4.640 0.027 0.000 0.198 13 D C 2.065 178.391 176.300 0.042 0.000 0.982 13 D CA 0.668 54.698 54.000 0.050 0.000 0.828 13 D CB -0.213 40.630 40.800 0.073 0.000 0.967 13 D HN 0.133 nan 8.370 nan 0.000 0.464 14 I N 1.001 121.593 120.570 0.037 0.000 2.208 14 I HA -0.244 3.943 4.170 0.027 0.000 0.245 14 I C 2.423 178.551 176.117 0.018 0.000 1.097 14 I CA 1.127 62.447 61.300 0.035 0.000 1.363 14 I CB -0.168 37.843 38.000 0.018 0.000 1.051 14 I HN 0.013 nan 8.210 nan 0.000 0.413 15 E N 0.918 121.114 120.200 -0.007 0.000 2.153 15 E HA -0.233 4.133 4.350 0.027 0.000 0.194 15 E C 1.695 178.299 176.600 0.007 0.000 0.988 15 E CA 1.178 57.572 56.400 -0.010 0.000 0.811 15 E CB 0.116 29.797 29.700 -0.031 0.000 0.746 15 E HN 0.461 nan 8.360 nan 0.000 0.466 16 N N 0.369 119.079 118.700 0.017 0.000 2.415 16 N HA -0.026 4.730 4.740 0.027 0.000 0.176 16 N C 0.748 176.275 175.510 0.028 0.000 1.042 16 N CA 0.351 53.414 53.050 0.023 0.000 0.902 16 N CB 0.171 38.676 38.487 0.029 0.000 0.986 16 N HN 0.177 nan 8.380 nan 0.000 0.447 17 E N 1.042 121.262 120.200 0.034 0.000 3.196 17 E HA 0.023 4.389 4.350 0.027 0.000 0.268 17 E C -0.027 176.596 176.600 0.039 0.000 1.430 17 E CA -0.215 56.208 56.400 0.039 0.000 1.176 17 E CB 0.223 29.952 29.700 0.048 0.000 1.228 17 E HN -0.037 nan 8.360 nan 0.000 0.730 18 N N 1.164 119.891 118.700 0.045 0.000 2.508 18 N HA -0.019 4.737 4.740 0.027 0.000 0.253 18 N C 0.624 176.168 175.510 0.057 0.000 1.145 18 N CA 0.044 53.123 53.050 0.048 0.000 0.973 18 N CB 0.120 38.636 38.487 0.050 0.000 1.305 18 N HN 0.239 nan 8.380 nan 0.000 0.506 19 V N 1.064 121.008 119.914 0.050 0.000 3.380 19 V HA -0.000 4.136 4.120 0.027 0.000 0.268 19 V C 1.451 177.585 176.094 0.067 0.000 1.168 19 V CA 0.831 63.166 62.300 0.058 0.000 1.156 19 V CB -0.184 31.661 31.823 0.036 0.000 0.785 19 V HN 0.409 nan 8.190 nan 0.000 0.487 20 Q N 0.441 120.279 119.800 0.064 0.000 2.245 20 Q HA -0.010 4.346 4.340 0.027 0.000 0.201 20 Q C 2.018 178.080 176.000 0.104 0.000 0.955 20 Q CA 1.336 57.186 55.803 0.078 0.000 0.870 20 Q CB 0.028 28.805 28.738 0.065 0.000 0.945 20 Q HN 0.748 nan 8.270 nan 0.000 0.461 21 E N -0.367 119.892 120.200 0.098 0.000 2.079 21 E HA 0.127 4.493 4.350 0.027 0.000 0.191 21 E C 0.540 177.217 176.600 0.128 0.000 0.961 21 E CA 0.465 56.930 56.400 0.108 0.000 0.823 21 E CB 0.896 30.649 29.700 0.088 0.000 0.789 21 E HN 0.137 nan 8.360 nan 0.000 0.459 22 I N 1.628 122.269 120.570 0.119 0.000 2.512 22 I HA 0.337 4.523 4.170 0.027 0.000 0.287 22 I C -0.723 175.475 176.117 0.135 0.000 1.069 22 I CA -0.645 60.731 61.300 0.127 0.000 1.056 22 I CB 1.923 39.982 38.000 0.098 0.000 1.229 22 I HN -0.119 nan 8.210 nan 0.000 0.429 23 D N 4.226 124.741 120.400 0.191 0.000 2.523 23 D HA 0.876 5.532 4.640 0.027 0.000 0.236 23 D C -1.356 175.078 176.300 0.222 0.000 1.094 23 D CA -0.271 53.858 54.000 0.214 0.000 0.942 23 D CB 3.109 44.062 40.800 0.255 0.000 1.447 23 D HN 0.734 nan 8.370 nan 0.000 0.479 24 A N 1.179 124.081 122.820 0.137 0.000 2.577 24 A HA 0.670 5.006 4.320 0.027 0.000 0.297 24 A C -1.658 175.823 177.584 -0.171 0.000 1.060 24 A CA -0.700 51.321 52.037 -0.028 0.000 0.697 24 A CB 1.095 20.116 19.000 0.035 0.000 1.281 24 A HN 0.790 nan 8.150 nan 0.000 0.402 25 H N -0.004 118.951 119.070 -0.193 0.000 2.990 25 H HA 0.753 5.325 4.556 0.025 0.000 0.343 25 H C -0.694 174.358 175.328 -0.459 0.000 1.270 25 H CA -1.276 54.537 56.048 -0.393 0.000 1.118 25 H CB 0.393 30.050 29.762 -0.176 0.000 1.861 25 H HN 0.531 nan 8.280 nan 0.000 0.544 26 I N 1.792 122.150 120.570 -0.353 0.000 2.710 26 I HA -0.026 4.160 4.170 0.027 0.000 0.286 26 I C 1.603 177.768 176.117 0.079 0.000 1.181 26 I CA 0.113 61.272 61.300 -0.235 0.000 1.430 26 I CB 0.769 38.559 38.000 -0.351 0.000 1.367 26 I HN 0.821 nan 8.210 nan 0.000 0.577 27 K N 3.656 124.091 120.400 0.058 0.000 1.984 27 K HA -0.135 4.201 4.320 0.027 0.000 0.209 27 K C 0.522 177.177 176.600 0.092 0.000 1.046 27 K CA 1.580 57.918 56.287 0.086 0.000 0.934 27 K CB 0.359 32.887 32.500 0.046 0.000 0.717 27 K HN 0.698 nan 8.250 nan 0.000 0.438 28 D N -2.301 118.132 120.400 0.054 0.000 2.874 28 D HA 0.123 4.779 4.640 0.027 0.000 0.165 28 D C 0.793 177.111 176.300 0.030 0.000 1.410 28 D CA 0.022 54.046 54.000 0.040 0.000 1.561 28 D CB 0.466 41.291 40.800 0.042 0.000 1.417 28 D HN -0.039 nan 8.370 nan 0.000 0.196 29 S N 0.014 115.744 115.700 0.051 0.000 2.666 29 S HA 0.136 4.622 4.470 0.027 0.000 0.239 29 S C 0.159 174.832 174.600 0.122 0.000 1.031 29 S CA -0.327 57.916 58.200 0.072 0.000 1.015 29 S CB 0.740 63.979 63.200 0.064 0.000 0.981 29 S HN 0.120 nan 8.310 nan 0.000 0.547 30 N N 0.755 119.532 118.700 0.128 0.000 2.469 30 N HA 0.337 5.094 4.740 0.027 0.000 0.253 30 N C -0.065 175.594 175.510 0.248 0.000 0.970 30 N CA -0.644 52.531 53.050 0.207 0.000 0.940 30 N CB 0.277 38.866 38.487 0.170 0.000 1.128 30 N HN 0.004 nan 8.380 nan 0.000 0.503 31 F N 2.107 122.167 119.950 0.183 0.000 2.546 31 F HA 0.064 4.608 4.527 0.027 0.000 0.298 31 F C 0.841 176.634 175.800 -0.013 0.000 1.120 31 F CA 0.875 58.938 58.000 0.105 0.000 1.456 31 F CB 0.056 39.051 39.000 -0.009 0.000 1.088 31 F HN 0.518 nan 8.300 nan 0.000 0.572 32 F N -0.688 119.377 119.950 0.192 0.000 2.660 32 F HA 0.166 4.710 4.527 0.028 0.000 0.302 32 F C 0.246 175.955 175.800 -0.151 0.000 1.103 32 F CA -0.070 57.906 58.000 -0.040 0.000 1.340 32 F CB 0.199 39.175 39.000 -0.040 0.000 1.048 32 F HN -0.249 nan 8.300 nan 0.000 0.551 33 E N 0.108 120.359 120.200 0.085 0.000 2.283 33 E HA 0.257 4.624 4.350 0.027 0.000 0.258 33 E C -1.450 175.267 176.600 0.195 0.000 0.893 33 E CA -0.416 56.005 56.400 0.035 0.000 0.798 33 E CB 0.673 30.406 29.700 0.055 0.000 1.242 33 E HN -0.036 nan 8.360 nan 0.000 0.414 34 W N 2.862 124.048 121.300 -0.189 0.000 2.736 34 W HA 0.659 5.335 4.660 0.026 0.000 0.355 34 W C -0.635 175.702 176.519 -0.304 0.000 1.102 34 W CA -1.211 55.982 57.345 -0.253 0.000 1.164 34 W CB 0.836 30.128 29.460 -0.279 0.000 1.422 34 W HN 0.203 nan 8.180 nan 0.000 0.572 35 V N 1.676 121.480 119.914 -0.184 0.000 2.398 35 V HA 0.770 4.906 4.120 0.027 0.000 0.286 35 V C 0.444 176.133 176.094 -0.675 0.000 1.026 35 V CA -0.696 61.331 62.300 -0.456 0.000 0.868 35 V CB 0.934 32.429 31.823 -0.547 0.000 0.982 35 V HN 0.615 nan 8.190 nan 0.000 0.443 36 G N 3.099 111.493 108.800 -0.677 0.000 2.441 36 G HA2 0.732 4.708 3.960 0.027 0.000 0.334 36 G HA3 0.732 4.708 3.960 0.027 0.000 0.334 36 G C -1.415 172.927 174.900 -0.930 0.000 1.161 36 G CA -0.387 44.342 45.100 -0.618 0.000 0.935 36 G HN 0.437 nan 8.290 nan 0.000 0.488 37 F N 0.544 120.486 119.950 -0.013 0.000 2.577 37 F HA 0.445 4.988 4.527 0.027 0.000 0.344 37 F C -0.008 175.844 175.800 0.086 0.000 1.145 37 F CA -0.656 57.374 58.000 0.050 0.000 0.996 37 F CB 1.870 40.907 39.000 0.063 0.000 1.248 37 F HN 0.117 nan 8.300 nan 0.000 0.447 38 I N 3.187 123.916 120.570 0.265 0.000 2.354 38 I HA 0.285 4.471 4.170 0.027 0.000 0.292 38 I C 0.045 176.374 176.117 0.354 0.000 0.989 38 I CA -0.881 60.565 61.300 0.243 0.000 1.188 38 I CB 1.740 39.829 38.000 0.149 0.000 1.342 38 I HN 0.482 nan 8.210 nan 0.000 0.457 39 K N 4.815 125.372 120.400 0.262 0.000 2.379 39 K HA 0.272 4.608 4.320 0.027 0.000 0.284 39 K C 0.345 177.113 176.600 0.281 0.000 1.044 39 K CA -0.298 56.124 56.287 0.225 0.000 0.974 39 K CB 0.830 33.417 32.500 0.145 0.000 0.962 39 K HN 0.835 nan 8.250 nan 0.000 0.474 40 G N 5.381 114.414 108.800 0.388 0.000 2.299 40 G HA2 0.131 4.107 3.960 0.027 0.000 0.256 40 G HA3 0.131 4.107 3.960 0.027 0.000 0.256 40 G C -2.445 172.618 174.900 0.271 0.000 1.259 40 G CA -0.995 44.385 45.100 0.466 0.000 0.943 40 G HN 0.462 nan 8.290 nan 0.000 0.479 41 P HA 0.060 nan 4.420 nan 0.000 0.268 41 P C 0.263 177.659 177.300 0.161 0.000 1.204 41 P CA -0.097 63.110 63.100 0.178 0.000 0.768 41 P CB 0.763 32.565 31.700 0.169 0.000 0.842 42 E N 1.792 122.062 120.200 0.117 0.000 2.436 42 E HA 0.084 4.450 4.350 0.027 0.000 0.262 42 E C 1.375 178.032 176.600 0.095 0.000 1.063 42 E CA 0.783 57.239 56.400 0.094 0.000 0.944 42 E CB -0.130 29.614 29.700 0.073 0.000 0.950 42 E HN 0.791 nan 8.360 nan 0.000 0.444 43 G N 1.863 110.710 108.800 0.078 0.000 2.321 43 G HA2 -0.294 3.682 3.960 0.027 0.000 0.287 43 G HA3 -0.294 3.682 3.960 0.027 0.000 0.287 43 G C 0.376 175.331 174.900 0.092 0.000 1.018 43 G CA 1.262 46.407 45.100 0.074 0.000 0.855 43 G HN 0.737 nan 8.290 nan 0.000 0.507 44 T N -4.323 110.292 114.554 0.100 0.000 2.887 44 T HA 0.776 5.142 4.350 0.027 0.000 0.292 44 T C -1.556 173.135 174.700 -0.014 0.000 1.087 44 T CA -0.885 61.276 62.100 0.102 0.000 1.009 44 T CB 2.775 71.777 68.868 0.224 0.000 1.203 44 T HN -0.098 nan 8.240 nan 0.000 0.518 45 P HA 0.055 nan 4.420 nan 0.000 0.239 45 P C 0.082 177.114 177.300 -0.446 0.000 1.184 45 P CA 0.552 63.422 63.100 -0.384 0.000 0.760 45 P CB -0.324 31.038 31.700 -0.562 0.000 0.884 46 Y N -0.279 120.131 120.300 0.183 0.000 2.485 46 Y HA 0.250 4.814 4.550 0.023 0.000 0.260 46 Y C 1.171 177.227 175.900 0.261 0.000 1.173 46 Y CA -1.039 57.234 58.100 0.289 0.000 1.252 46 Y CB -0.458 38.150 38.460 0.246 0.000 1.123 46 Y HN 0.030 nan 8.280 nan 0.000 0.524 47 E N 0.616 120.940 120.200 0.206 0.000 2.344 47 E HA 0.313 4.679 4.350 0.027 0.000 0.270 47 E C 1.192 177.844 176.600 0.087 0.000 1.021 47 E CA 0.802 57.286 56.400 0.141 0.000 0.887 47 E CB 0.269 30.022 29.700 0.087 0.000 0.997 47 E HN 0.561 nan 8.360 nan 0.000 0.429 48 G N 2.882 111.696 108.800 0.023 0.000 2.184 48 G HA2 -0.256 3.720 3.960 0.027 0.000 0.264 48 G HA3 -0.256 3.720 3.960 0.027 0.000 0.264 48 G C 0.404 175.187 174.900 -0.195 0.000 0.975 48 G CA -0.002 45.061 45.100 -0.063 0.000 0.642 48 G HN 0.851 nan 8.290 nan 0.000 0.536 49 G N -0.528 108.185 108.800 -0.144 0.000 2.420 49 G HA2 0.568 4.544 3.960 0.027 0.000 0.284 49 G HA3 0.568 4.544 3.960 0.027 0.000 0.284 49 G C -0.562 173.966 174.900 -0.621 0.000 1.177 49 G CA -0.450 44.429 45.100 -0.368 0.000 0.841 49 G HN 0.443 nan 8.290 nan 0.000 0.527 50 H N 1.297 120.106 119.070 -0.435 0.000 2.800 50 H HA 0.250 4.820 4.556 0.024 0.000 0.322 50 H C -1.138 174.033 175.328 -0.261 0.000 0.979 50 H CA -0.348 55.604 56.048 -0.160 0.000 1.277 50 H CB 1.234 30.964 29.762 -0.053 0.000 1.484 50 H HN 0.309 nan 8.280 nan 0.000 0.512 51 F N 1.536 121.674 119.950 0.313 0.000 2.411 51 F HA 0.227 4.767 4.527 0.023 0.000 0.352 51 F C 0.946 176.874 175.800 0.215 0.000 1.123 51 F CA -0.520 57.661 58.000 0.302 0.000 1.044 51 F CB 1.590 40.818 39.000 0.380 0.000 1.135 51 F HN 0.199 nan 8.300 nan 0.000 0.461 52 T N 5.170 119.912 114.554 0.312 0.000 2.845 52 T HA 0.686 5.052 4.350 0.027 0.000 0.288 52 T C -0.366 174.291 174.700 -0.071 0.000 0.980 52 T CA -0.384 61.747 62.100 0.051 0.000 1.071 52 T CB 0.794 69.729 68.868 0.111 0.000 0.941 52 T HN 0.210 nan 8.240 nan 0.000 0.487 53 L N 1.754 122.792 121.223 -0.307 0.000 2.309 53 L HA 0.820 5.176 4.340 0.027 0.000 0.261 53 L C -0.080 176.621 176.870 -0.281 0.000 1.021 53 L CA -1.041 53.599 54.840 -0.332 0.000 0.823 53 L CB 1.527 43.280 42.059 -0.511 0.000 1.366 53 L HN 0.698 nan 8.230 nan 0.000 0.423 54 A N 1.896 124.593 122.820 -0.206 0.000 2.287 54 A HA 0.841 5.177 4.320 0.027 0.000 0.317 54 A C -0.698 176.780 177.584 -0.177 0.000 1.220 54 A CA -0.259 51.681 52.037 -0.162 0.000 0.835 54 A CB 0.168 19.109 19.000 -0.098 0.000 1.180 54 A HN 0.605 nan 8.150 nan 0.000 0.500 55 I N 3.071 123.532 120.570 -0.181 0.000 2.390 55 I HA 0.273 4.459 4.170 0.027 0.000 0.283 55 I C 0.399 176.354 176.117 -0.271 0.000 1.016 55 I CA -0.279 60.876 61.300 -0.241 0.000 1.151 55 I CB 1.910 39.750 38.000 -0.266 0.000 1.293 55 I HN 0.668 nan 8.210 nan 0.000 0.458 56 T N 5.294 119.705 114.554 -0.238 0.000 2.743 56 T HA 0.646 5.012 4.350 0.027 0.000 0.292 56 T C -0.406 174.137 174.700 -0.260 0.000 0.972 56 T CA -0.471 61.504 62.100 -0.207 0.000 0.967 56 T CB 0.523 69.317 68.868 -0.122 0.000 0.926 56 T HN 0.308 nan 8.240 nan 0.000 0.459 57 I N 7.043 127.440 120.570 -0.287 0.000 2.331 57 I HA 0.369 4.556 4.170 0.027 0.000 0.292 57 I C -1.836 174.287 176.117 0.010 0.000 0.998 57 I CA -2.681 58.423 61.300 -0.325 0.000 1.267 57 I CB 1.720 39.322 38.000 -0.664 0.000 1.386 57 I HN 0.491 nan 8.210 nan 0.000 0.476 58 P HA 0.088 nan 4.420 nan 0.000 0.274 58 P C -0.227 177.139 177.300 0.109 0.000 1.237 58 P CA -0.311 62.804 63.100 0.024 0.000 0.793 58 P CB 0.543 32.239 31.700 -0.005 0.000 0.977 59 N N 0.947 119.577 118.700 -0.116 0.000 2.453 59 N HA -0.169 4.588 4.740 0.027 0.000 0.183 59 N C 0.383 175.878 175.510 -0.025 0.000 1.041 59 N CA 1.184 54.076 53.050 -0.263 0.000 0.900 59 N CB -1.052 37.192 38.487 -0.405 0.000 0.961 59 N HN 0.354 nan 8.380 nan 0.000 0.443 60 D N -2.046 118.364 120.400 0.017 0.000 2.349 60 D HA -0.025 4.631 4.640 0.027 0.000 0.214 60 D C -0.055 176.264 176.300 0.033 0.000 1.063 60 D CA -0.779 53.207 54.000 -0.024 0.000 0.847 60 D CB -1.021 39.754 40.800 -0.042 0.000 0.933 60 D HN 0.276 nan 8.370 nan 0.000 0.513 61 Y N 2.476 122.807 120.300 0.052 0.000 2.987 61 Y HA 0.031 4.596 4.550 0.026 0.000 0.339 61 Y C -1.538 174.428 175.900 0.110 0.000 1.272 61 Y CA -0.928 57.233 58.100 0.102 0.000 1.562 61 Y CB 0.813 39.316 38.460 0.073 0.000 1.253 61 Y HN -0.073 nan 8.280 nan 0.000 0.604 62 P HA 0.072 nan 4.420 nan 0.000 0.254 62 P C -0.208 177.250 177.300 0.264 0.000 1.494 62 P CA 0.826 63.614 63.100 -0.519 0.000 0.961 62 P CB -0.315 31.170 31.700 -0.359 0.000 1.493 63 Y N -1.147 119.156 120.300 0.006 0.000 2.523 63 Y HA 0.179 4.744 4.550 0.026 0.000 0.279 63 Y C 1.061 177.033 175.900 0.120 0.000 1.139 63 Y CA -0.381 57.771 58.100 0.086 0.000 1.296 63 Y CB 0.354 38.843 38.460 0.048 0.000 1.045 63 Y HN 0.033 nan 8.280 nan 0.000 0.538 64 N N 0.457 119.266 118.700 0.183 0.000 2.262 64 N HA 0.239 4.995 4.740 0.027 0.000 0.295 64 N C -2.938 172.268 175.510 -0.508 0.000 1.161 64 N CA -1.741 51.286 53.050 -0.039 0.000 0.767 64 N CB 2.619 41.100 38.487 -0.011 0.000 1.499 64 N HN -0.267 nan 8.380 nan 0.000 0.476 65 P HA 0.207 nan 4.420 nan 0.000 0.274 65 P C -2.739 174.164 177.300 -0.661 0.000 1.237 65 P CA -0.925 61.387 63.100 -1.312 0.000 0.793 65 P CB 0.128 31.399 31.700 -0.715 0.000 0.977 66 P HA 0.168 nan 4.420 nan 0.000 0.272 66 P C -0.524 176.589 177.300 -0.313 0.000 1.230 66 P CA -0.023 62.818 63.100 -0.431 0.000 0.788 66 P CB 0.735 32.157 31.700 -0.464 0.000 0.949 67 K N 1.787 122.041 120.400 -0.244 0.000 2.156 67 K HA 0.607 4.943 4.320 0.027 0.000 0.271 67 K C -0.141 176.350 176.600 -0.181 0.000 0.995 67 K CA -0.550 55.630 56.287 -0.178 0.000 0.890 67 K CB 0.968 33.386 32.500 -0.136 0.000 1.073 67 K HN 0.430 nan 8.250 nan 0.000 0.454 68 I N 2.829 123.308 120.570 -0.152 0.000 2.582 68 I HA 0.344 4.530 4.170 0.027 0.000 0.292 68 I C -0.728 175.317 176.117 -0.120 0.000 1.066 68 I CA -0.930 60.271 61.300 -0.164 0.000 1.053 68 I CB 2.174 40.062 38.000 -0.187 0.000 1.241 68 I HN 0.617 nan 8.210 nan 0.000 0.421 69 K N 4.265 124.591 120.400 -0.124 0.000 2.508 69 K HA 0.593 4.929 4.320 0.027 0.000 0.260 69 K C -1.635 174.931 176.600 -0.057 0.000 0.949 69 K CA -0.735 55.531 56.287 -0.035 0.000 0.834 69 K CB 1.864 34.363 32.500 -0.002 0.000 1.365 69 K HN 0.186 nan 8.250 nan 0.000 0.437 70 F N 1.382 121.302 119.950 -0.049 0.000 2.410 70 F HA 0.162 4.704 4.527 0.024 0.000 0.334 70 F C 1.269 177.069 175.800 0.001 0.000 1.134 70 F CA -0.150 57.838 58.000 -0.020 0.000 1.227 70 F CB 1.566 40.562 39.000 -0.006 0.000 1.194 70 F HN 0.327 nan 8.300 nan 0.000 0.571 71 V N -0.083 119.942 119.914 0.184 0.000 2.690 71 V HA -0.036 4.100 4.120 0.027 0.000 0.240 71 V C 0.679 176.888 176.094 0.192 0.000 1.078 71 V CA 0.721 63.099 62.300 0.130 0.000 1.102 71 V CB -0.164 31.694 31.823 0.059 0.000 0.800 71 V HN 0.745 nan 8.190 nan 0.000 0.479 72 T N 2.471 117.200 114.554 0.292 0.000 2.902 72 T HA 0.065 4.431 4.350 0.027 0.000 0.301 72 T C 0.071 174.971 174.700 0.334 0.000 1.012 72 T CA 0.373 62.672 62.100 0.332 0.000 1.151 72 T CB 0.373 69.513 68.868 0.453 0.000 0.946 72 T HN 0.232 nan 8.240 nan 0.000 0.542 73 K N 3.057 123.577 120.400 0.201 0.000 2.326 73 K HA 0.492 4.828 4.320 0.027 0.000 0.275 73 K C -0.554 176.284 176.600 0.397 0.000 1.018 73 K CA -0.304 56.061 56.287 0.129 0.000 0.962 73 K CB 0.427 32.713 32.500 -0.358 0.000 0.953 73 K HN 0.616 nan 8.250 nan 0.000 0.475 74 I N 3.410 124.241 120.570 0.434 0.000 2.787 74 I HA 0.218 4.404 4.170 0.027 0.000 0.294 74 I C -1.863 174.489 176.117 0.391 0.000 1.365 74 I CA -0.805 60.753 61.300 0.430 0.000 1.029 74 I CB 1.418 39.358 38.000 -0.100 0.000 1.313 74 I HN 0.809 nan 8.210 nan 0.000 0.431 75 W N 8.424 129.800 121.300 0.127 0.000 2.288 75 W HA 0.433 5.108 4.660 0.025 0.000 0.325 75 W C -1.571 174.999 176.519 0.086 0.000 1.019 75 W CA -0.240 56.979 57.345 -0.210 0.000 1.403 75 W CB 0.606 29.663 29.460 -0.673 0.000 1.226 75 W HN 0.579 nan 8.180 nan 0.000 0.391 76 H N 7.589 126.488 119.070 -0.284 0.000 3.087 76 H HA 0.121 4.693 4.556 0.026 0.000 0.348 76 H C -1.966 173.172 175.328 -0.317 0.000 1.092 76 H CA -1.107 54.869 56.048 -0.121 0.000 1.285 76 H CB 2.789 32.390 29.762 -0.269 0.000 1.875 76 H HN 0.103 nan 8.280 nan 0.000 0.512 77 P HA -0.093 nan 4.420 nan 0.000 0.222 77 P C 0.466 177.639 177.300 -0.211 0.000 1.147 77 P CA 0.917 63.756 63.100 -0.434 0.000 0.790 77 P CB 0.544 31.845 31.700 -0.665 0.000 0.780 78 N N -0.180 118.542 118.700 0.037 0.000 2.276 78 N HA 0.188 4.944 4.740 0.027 0.000 0.212 78 N C 0.304 175.793 175.510 -0.036 0.000 1.127 78 N CA 0.249 53.320 53.050 0.034 0.000 0.834 78 N CB 0.611 39.147 38.487 0.081 0.000 1.014 78 N HN 0.308 nan 8.380 nan 0.000 0.491 79 I N -0.305 120.214 120.570 -0.086 0.000 2.610 79 I HA 0.070 4.256 4.170 0.027 0.000 0.289 79 I C -0.035 176.001 176.117 -0.135 0.000 1.163 79 I CA -0.760 60.448 61.300 -0.153 0.000 1.044 79 I CB 2.241 40.017 38.000 -0.373 0.000 1.251 79 I HN -0.229 nan 8.210 nan 0.000 0.424 80 S N 2.921 118.575 115.700 -0.077 0.000 2.555 80 S HA -0.007 4.480 4.470 0.027 0.000 0.293 80 S C 1.443 176.033 174.600 -0.016 0.000 1.248 80 S CA 0.208 58.379 58.200 -0.048 0.000 1.096 80 S CB 0.461 63.654 63.200 -0.011 0.000 0.881 80 S HN 0.809 nan 8.310 nan 0.000 0.498 81 S N 4.005 119.700 115.700 -0.008 0.000 2.507 81 S HA -0.087 4.399 4.470 0.027 0.000 0.235 81 S C 1.198 175.948 174.600 0.250 0.000 0.988 81 S CA 0.779 59.079 58.200 0.167 0.000 0.944 81 S CB -0.202 63.114 63.200 0.194 0.000 0.762 81 S HN 0.872 nan 8.310 nan 0.000 0.526 82 Q N 0.228 120.107 119.800 0.131 0.000 2.431 82 Q HA 0.135 4.491 4.340 0.027 0.000 0.244 82 Q C 1.858 177.891 176.000 0.056 0.000 0.880 82 Q CA 1.019 56.881 55.803 0.099 0.000 0.954 82 Q CB 0.598 29.390 28.738 0.089 0.000 1.105 82 Q HN 0.788 nan 8.270 nan 0.000 0.558 83 T N -4.407 110.176 114.554 0.048 0.000 3.004 83 T HA 0.330 4.696 4.350 0.027 0.000 0.266 83 T C 1.387 176.120 174.700 0.056 0.000 0.986 83 T CA 0.519 62.643 62.100 0.040 0.000 0.902 83 T CB 0.936 69.820 68.868 0.026 0.000 1.118 83 T HN 0.326 nan 8.240 nan 0.000 0.522 84 G N 1.766 110.605 108.800 0.066 0.000 2.168 84 G HA2 -0.089 3.887 3.960 0.027 0.000 0.263 84 G HA3 -0.089 3.887 3.960 0.027 0.000 0.263 84 G C 0.420 175.399 174.900 0.133 0.000 0.977 84 G CA 0.070 45.242 45.100 0.120 0.000 0.659 84 G HN 1.314 nan 8.290 nan 0.000 0.533 85 A N 0.166 123.023 122.820 0.062 0.000 2.483 85 A HA 0.632 4.968 4.320 0.027 0.000 0.238 85 A C 0.733 178.341 177.584 0.039 0.000 1.070 85 A CA 0.684 52.746 52.037 0.042 0.000 0.770 85 A CB 0.096 19.104 19.000 0.013 0.000 1.008 85 A HN 1.615 nan 8.150 nan 0.000 0.497 86 I N -0.823 119.769 120.570 0.038 0.000 2.934 86 I HA 0.535 4.722 4.170 0.027 0.000 0.306 86 I C -0.408 175.708 176.117 -0.001 0.000 1.110 86 I CA -0.983 60.330 61.300 0.022 0.000 1.019 86 I CB 1.544 39.581 38.000 0.062 0.000 1.227 86 I HN 0.555 nan 8.210 nan 0.000 0.434 87 C N 5.467 124.761 119.300 -0.009 0.000 2.442 87 C HA 0.482 4.958 4.460 0.027 0.000 0.362 87 C C 0.972 175.958 174.990 -0.006 0.000 1.242 87 C CA -0.283 58.729 59.018 -0.011 0.000 1.741 87 C CB -1.296 26.435 27.740 -0.014 0.000 2.378 87 C HN 0.773 nan 8.230 nan 0.000 0.549 88 L N 5.268 126.486 121.223 -0.008 0.000 2.872 88 L HA 0.229 4.585 4.340 0.027 0.000 0.245 88 L C 1.449 178.326 176.870 0.011 0.000 1.211 88 L CA -0.058 54.782 54.840 -0.001 0.000 1.013 88 L CB -0.290 41.758 42.059 -0.019 0.000 1.326 88 L HN 0.620 nan 8.230 nan 0.000 0.525 89 D N 0.545 120.949 120.400 0.008 0.000 2.133 89 D HA -0.179 4.477 4.640 0.027 0.000 0.195 89 D C 2.222 178.539 176.300 0.029 0.000 0.997 89 D CA 1.265 55.273 54.000 0.013 0.000 0.840 89 D CB 0.112 40.915 40.800 0.006 0.000 0.947 89 D HN 0.118 nan 8.370 nan 0.000 0.452 90 V N 1.500 121.432 119.914 0.030 0.000 2.220 90 V HA -0.270 3.866 4.120 0.027 0.000 0.246 90 V C 2.688 178.826 176.094 0.073 0.000 1.049 90 V CA 2.037 64.361 62.300 0.041 0.000 1.003 90 V CB -0.810 31.032 31.823 0.032 0.000 0.634 90 V HN 0.229 nan 8.190 nan 0.000 0.444 91 L N -0.771 120.512 121.223 0.099 0.000 2.131 91 L HA -0.115 4.241 4.340 0.027 0.000 0.210 91 L C 2.361 179.365 176.870 0.224 0.000 1.092 91 L CA 2.037 56.993 54.840 0.193 0.000 0.759 91 L CB -1.013 41.208 42.059 0.269 0.000 0.903 91 L HN 0.198 nan 8.230 nan 0.000 0.435 92 K N 1.796 122.266 120.400 0.118 0.000 2.000 92 K HA -0.265 4.072 4.320 0.027 0.000 0.218 92 K C 1.866 178.540 176.600 0.124 0.000 1.053 92 K CA 2.571 58.912 56.287 0.090 0.000 0.946 92 K CB -0.395 32.126 32.500 0.034 0.000 0.723 92 K HN 0.780 nan 8.250 nan 0.000 0.446 93 N N -0.871 117.881 118.700 0.087 0.000 2.463 93 N HA -0.082 4.674 4.740 0.027 0.000 0.181 93 N C 0.744 176.298 175.510 0.073 0.000 1.078 93 N CA 0.292 53.385 53.050 0.072 0.000 0.902 93 N CB 0.226 38.737 38.487 0.040 0.000 0.970 93 N HN 0.186 nan 8.380 nan 0.000 0.451 94 E N 0.240 120.495 120.200 0.091 0.000 2.442 94 E HA 0.002 4.368 4.350 0.027 0.000 0.195 94 E C 0.021 176.651 176.600 0.050 0.000 1.030 94 E CA -0.215 56.217 56.400 0.053 0.000 0.869 94 E CB -0.126 29.595 29.700 0.035 0.000 0.857 94 E HN 0.425 nan 8.360 nan 0.000 0.505 95 W N 2.792 124.081 121.300 -0.018 0.000 2.264 95 W HA 0.076 4.752 4.660 0.025 0.000 0.331 95 W C 0.215 176.707 176.519 -0.045 0.000 1.364 95 W CA 0.820 58.152 57.345 -0.022 0.000 1.253 95 W CB 0.512 29.968 29.460 -0.008 0.000 1.215 95 W HN -0.122 nan 8.180 nan 0.000 0.561 96 S N 4.921 120.105 115.700 -0.861 0.000 2.570 96 S HA 0.391 4.877 4.470 0.027 0.000 0.270 96 S C -2.164 171.998 174.600 -0.730 0.000 1.149 96 S CA -1.342 56.533 58.200 -0.542 0.000 0.837 96 S CB 2.245 65.243 63.200 -0.336 0.000 1.124 96 S HN 0.210 nan 8.310 nan 0.000 0.465 97 P HA -0.142 nan 4.420 nan 0.000 0.220 97 P C 1.292 178.441 177.300 -0.251 0.000 1.144 97 P CA 2.089 65.057 63.100 -0.220 0.000 0.808 97 P CB -0.148 31.456 31.700 -0.159 0.000 0.763 98 A N -1.722 120.904 122.820 -0.322 0.000 2.016 98 A HA -0.010 4.326 4.320 0.027 0.000 0.217 98 A C 1.168 178.570 177.584 -0.304 0.000 1.162 98 A CA 0.484 52.371 52.037 -0.249 0.000 0.662 98 A CB -0.864 18.009 19.000 -0.212 0.000 0.812 98 A HN 0.124 nan 8.150 nan 0.000 0.450 99 L N 0.570 121.440 121.223 -0.588 0.000 2.464 99 L HA 0.326 4.683 4.340 0.027 0.000 0.264 99 L C 0.806 177.499 176.870 -0.296 0.000 1.199 99 L CA 0.169 54.616 54.840 -0.655 0.000 0.818 99 L CB 1.059 42.299 42.059 -1.366 0.000 1.102 99 L HN 0.449 nan 8.230 nan 0.000 0.473 100 T N -2.335 112.233 114.554 0.023 0.000 2.896 100 T HA 0.436 4.802 4.350 0.027 0.000 0.297 100 T C 0.943 175.891 174.700 0.414 0.000 1.108 100 T CA -0.807 61.477 62.100 0.307 0.000 1.004 100 T CB 1.192 70.182 68.868 0.203 0.000 1.159 100 T HN 0.379 nan 8.240 nan 0.000 0.499 101 I N 0.486 121.295 120.570 0.399 0.000 2.163 101 I HA -0.112 4.074 4.170 0.027 0.000 0.243 101 I C 3.041 179.276 176.117 0.198 0.000 1.085 101 I CA 1.252 62.697 61.300 0.242 0.000 1.347 101 I CB -0.305 37.749 38.000 0.089 0.000 1.044 101 I HN 0.727 nan 8.210 nan 0.000 0.408 102 R N 0.555 121.177 120.500 0.202 0.000 2.117 102 R HA -0.218 4.138 4.340 0.027 0.000 0.243 102 R C 2.416 178.785 176.300 0.115 0.000 1.143 102 R CA 2.268 58.455 56.100 0.144 0.000 0.968 102 R CB -0.335 30.043 30.300 0.130 0.000 0.863 102 R HN 0.561 nan 8.270 nan 0.000 0.444 103 T N -2.513 112.116 114.554 0.125 0.000 2.904 103 T HA 0.063 4.429 4.350 0.027 0.000 0.267 103 T C 1.962 176.726 174.700 0.106 0.000 1.059 103 T CA 0.817 62.973 62.100 0.093 0.000 1.137 103 T CB -0.193 68.709 68.868 0.056 0.000 0.879 103 T HN 0.279 nan 8.240 nan 0.000 0.467 104 A N 1.926 124.843 122.820 0.161 0.000 1.908 104 A HA 0.105 4.441 4.320 0.027 0.000 0.218 104 A C 2.438 180.057 177.584 0.058 0.000 1.181 104 A CA 1.533 53.657 52.037 0.144 0.000 0.627 104 A CB -0.939 18.169 19.000 0.179 0.000 0.818 104 A HN 0.564 nan 8.150 nan 0.000 0.445 105 L N -0.913 120.337 121.223 0.045 0.000 2.056 105 L HA -0.117 4.239 4.340 0.027 0.000 0.207 105 L C 2.531 179.413 176.870 0.020 0.000 1.078 105 L CA 0.790 55.632 54.840 0.003 0.000 0.749 105 L CB -0.538 41.525 42.059 0.007 0.000 0.901 105 L HN 0.346 nan 8.230 nan 0.000 0.433 106 L N -0.142 121.109 121.223 0.046 0.000 2.079 106 L HA -0.209 4.147 4.340 0.027 0.000 0.210 106 L C 2.834 179.726 176.870 0.037 0.000 1.081 106 L CA 1.652 56.520 54.840 0.047 0.000 0.752 106 L CB -0.436 41.654 42.059 0.052 0.000 0.896 106 L HN 0.421 nan 8.230 nan 0.000 0.433 107 S N -0.734 114.988 115.700 0.036 0.000 2.489 107 S HA -0.036 4.450 4.470 0.027 0.000 0.228 107 S C 1.783 176.392 174.600 0.014 0.000 0.995 107 S CA 0.383 58.601 58.200 0.030 0.000 0.934 107 S CB -0.308 62.915 63.200 0.038 0.000 0.771 107 S HN 0.364 nan 8.310 nan 0.000 0.522 108 I N 1.370 121.940 120.570 0.000 0.000 2.333 108 I HA -0.090 4.096 4.170 0.027 0.000 0.246 108 I C 2.956 179.059 176.117 -0.024 0.000 1.106 108 I CA 1.207 62.495 61.300 -0.019 0.000 1.411 108 I CB -0.348 37.621 38.000 -0.052 0.000 1.082 108 I HN 0.391 nan 8.210 nan 0.000 0.420 109 Q N 1.316 121.114 119.800 -0.003 0.000 2.135 109 Q HA -0.247 4.109 4.340 0.027 0.000 0.204 109 Q C 2.289 178.302 176.000 0.021 0.000 0.981 109 Q CA 1.872 57.682 55.803 0.011 0.000 0.856 109 Q CB -0.068 28.698 28.738 0.048 0.000 0.902 109 Q HN 0.549 nan 8.270 nan 0.000 0.425 110 A N 1.115 123.952 122.820 0.028 0.000 1.883 110 A HA -0.198 4.138 4.320 0.027 0.000 0.217 110 A C 2.078 179.687 177.584 0.042 0.000 1.186 110 A CA 1.271 53.333 52.037 0.041 0.000 0.624 110 A CB -0.882 18.141 19.000 0.037 0.000 0.822 110 A HN 0.496 nan 8.150 nan 0.000 0.444 111 L N -1.087 120.142 121.223 0.010 0.000 2.051 111 L HA -0.242 4.114 4.340 0.027 0.000 0.214 111 L C 2.500 179.399 176.870 0.049 0.000 1.076 111 L CA 1.119 55.962 54.840 0.005 0.000 0.758 111 L CB -0.473 41.539 42.059 -0.078 0.000 0.890 111 L HN 0.329 nan 8.230 nan 0.000 0.433 112 L N -0.783 120.394 121.223 -0.077 0.000 2.042 112 L HA -0.228 4.128 4.340 0.027 0.000 0.210 112 L C 2.673 179.706 176.870 0.271 0.000 1.076 112 L CA 1.669 56.475 54.840 -0.057 0.000 0.749 112 L CB -1.104 40.821 42.059 -0.222 0.000 0.893 112 L HN 0.116 nan 8.230 nan 0.000 0.432 113 S N -1.580 114.232 115.700 0.187 0.000 2.423 113 S HA -0.109 4.377 4.470 0.027 0.000 0.231 113 S C 0.607 175.320 174.600 0.189 0.000 1.014 113 S CA 1.013 59.331 58.200 0.197 0.000 0.965 113 S CB -0.136 63.144 63.200 0.133 0.000 0.785 113 S HN 0.419 nan 8.310 nan 0.000 0.495 114 D N 0.397 120.898 120.400 0.169 0.000 2.586 114 D HA 0.310 4.966 4.640 0.027 0.000 0.254 114 D C -3.073 173.281 176.300 0.091 0.000 1.248 114 D CA -1.979 52.095 54.000 0.123 0.000 0.843 114 D CB 0.916 41.766 40.800 0.085 0.000 1.332 114 D HN -0.012 nan 8.370 nan 0.000 0.523 115 P HA 0.170 nan 4.420 nan 0.000 0.269 115 P C -0.513 176.676 177.300 -0.186 0.000 1.209 115 P CA -0.231 62.769 63.100 -0.168 0.000 0.776 115 P CB 0.604 31.856 31.700 -0.748 0.000 0.876 116 Q N 3.116 122.815 119.800 -0.168 0.000 2.706 116 Q HA 0.185 4.541 4.340 0.027 0.000 0.250 116 Q C -1.722 174.187 176.000 -0.151 0.000 1.120 116 Q CA -1.702 54.035 55.803 -0.110 0.000 0.972 116 Q CB 0.948 29.658 28.738 -0.047 0.000 1.173 116 Q HN 0.400 nan 8.270 nan 0.000 0.522 117 P HA -0.121 nan 4.420 nan 0.000 0.222 117 P C 0.081 177.337 177.300 -0.074 0.000 1.147 117 P CA 0.966 63.976 63.100 -0.150 0.000 0.790 117 P CB 0.582 32.305 31.700 0.038 0.000 0.780 118 D N -0.335 120.036 120.400 -0.048 0.000 2.347 118 D HA -0.034 4.623 4.640 0.027 0.000 0.213 118 D C 0.156 176.433 176.300 -0.038 0.000 0.985 118 D CA 0.914 54.893 54.000 -0.033 0.000 0.879 118 D CB -0.231 40.556 40.800 -0.022 0.000 0.919 118 D HN 0.157 nan 8.370 nan 0.000 0.526 119 D N 0.957 121.328 120.400 -0.049 0.000 2.863 119 D HA 0.185 4.842 4.640 0.027 0.000 0.323 119 D C -2.387 173.879 176.300 -0.057 0.000 1.286 119 D CA -1.248 52.726 54.000 -0.043 0.000 0.921 119 D CB 0.864 41.644 40.800 -0.033 0.000 1.024 119 D HN 0.155 nan 8.370 nan 0.000 0.505 120 P HA 0.250 nan 4.420 nan 0.000 0.281 120 P C 0.706 177.961 177.300 -0.076 0.000 1.249 120 P CA -0.377 62.669 63.100 -0.090 0.000 0.810 120 P CB 2.003 33.648 31.700 -0.091 0.000 1.008 121 Q N -0.012 119.733 119.800 -0.091 0.000 2.442 121 Q HA 0.093 4.449 4.340 0.027 0.000 0.228 121 Q C -0.203 175.745 176.000 -0.088 0.000 0.902 121 Q CA 1.032 56.790 55.803 -0.075 0.000 0.933 121 Q CB 0.461 29.159 28.738 -0.067 0.000 1.071 121 Q HN 0.538 nan 8.270 nan 0.000 0.562 122 D N -0.096 120.224 120.400 -0.132 0.000 2.440 122 D HA 0.361 5.017 4.640 0.027 0.000 0.239 122 D C 0.298 176.508 176.300 -0.150 0.000 1.084 122 D CA -0.120 53.789 54.000 -0.152 0.000 0.843 122 D CB 1.712 42.364 40.800 -0.246 0.000 1.097 122 D HN 0.034 nan 8.370 nan 0.000 0.531 123 A N 4.226 126.992 122.820 -0.089 0.000 1.940 123 A HA -0.219 4.117 4.320 0.027 0.000 0.219 123 A C 1.707 179.258 177.584 -0.055 0.000 1.176 123 A CA 1.594 53.594 52.037 -0.060 0.000 0.631 123 A CB -0.272 18.712 19.000 -0.027 0.000 0.814 123 A HN 0.719 nan 8.150 nan 0.000 0.446 124 E N -0.161 120.006 120.200 -0.055 0.000 2.072 124 E HA -0.076 4.290 4.350 0.027 0.000 0.190 124 E C 1.743 178.309 176.600 -0.057 0.000 0.982 124 E CA 1.220 57.621 56.400 0.001 0.000 0.803 124 E CB -0.512 29.243 29.700 0.091 0.000 0.755 124 E HN 0.344 nan 8.360 nan 0.000 0.453 125 V N 1.673 121.380 119.914 -0.344 0.000 2.358 125 V HA -0.217 3.919 4.120 0.027 0.000 0.246 125 V C 2.450 178.423 176.094 -0.202 0.000 1.047 125 V CA 1.758 63.720 62.300 -0.563 0.000 1.035 125 V CB -0.765 30.416 31.823 -1.071 0.000 0.658 125 V HN 0.403 nan 8.190 nan 0.000 0.452 126 A N 0.287 122.997 122.820 -0.184 0.000 1.898 126 A HA -0.235 4.101 4.320 0.027 0.000 0.216 126 A C 2.282 179.865 177.584 -0.003 0.000 1.181 126 A CA 2.107 54.078 52.037 -0.109 0.000 0.620 126 A CB -0.470 18.458 19.000 -0.120 0.000 0.819 126 A HN 0.524 nan 8.150 nan 0.000 0.442 127 K N -0.521 119.881 120.400 0.003 0.000 2.044 127 K HA -0.163 4.173 4.320 0.027 0.000 0.210 127 K C 2.088 178.732 176.600 0.073 0.000 1.049 127 K CA 2.091 58.399 56.287 0.036 0.000 0.927 127 K CB -0.310 32.214 32.500 0.040 0.000 0.713 127 K HN 0.481 nan 8.250 nan 0.000 0.443 128 M N -0.571 119.105 119.600 0.126 0.000 2.175 128 M HA -0.173 4.323 4.480 0.027 0.000 0.264 128 M C 1.871 178.280 176.300 0.180 0.000 1.063 128 M CA 1.545 56.963 55.300 0.196 0.000 1.119 128 M CB -0.193 32.621 32.600 0.355 0.000 1.377 128 M HN 0.310 nan 8.290 nan 0.000 0.415 129 Y N 1.135 121.419 120.300 -0.027 0.000 2.145 129 Y HA -0.241 4.324 4.550 0.026 0.000 0.286 129 Y C 2.004 177.866 175.900 -0.063 0.000 1.145 129 Y CA 2.050 60.012 58.100 -0.231 0.000 1.148 129 Y CB -0.124 37.986 38.460 -0.582 0.000 0.981 129 Y HN 0.179 nan 8.280 nan 0.000 0.507 130 K N -0.322 120.069 120.400 -0.015 0.000 2.007 130 K HA -0.140 4.196 4.320 0.027 0.000 0.206 130 K C 2.028 178.605 176.600 -0.039 0.000 1.047 130 K CA 1.701 57.955 56.287 -0.055 0.000 0.937 130 K CB -0.181 32.320 32.500 0.001 0.000 0.718 130 K HN 0.178 nan 8.250 nan 0.000 0.438 131 E N 0.389 120.593 120.200 0.006 0.000 2.150 131 E HA -0.072 4.294 4.350 0.027 0.000 0.193 131 E C 0.107 176.722 176.600 0.025 0.000 0.985 131 E CA 0.743 57.153 56.400 0.016 0.000 0.814 131 E CB 0.206 29.924 29.700 0.030 0.000 0.752 131 E HN 0.063 nan 8.360 nan 0.000 0.466 132 N N -0.838 117.890 118.700 0.046 0.000 2.732 132 N HA -0.027 4.729 4.740 0.027 0.000 0.247 132 N C -0.519 175.042 175.510 0.085 0.000 1.305 132 N CA -0.089 52.996 53.050 0.059 0.000 0.762 132 N CB 0.106 38.629 38.487 0.059 0.000 1.361 132 N HN 0.090 nan 8.380 nan 0.000 0.545 133 H N 2.383 121.427 119.070 -0.043 0.000 2.436 133 H HA 0.127 4.698 4.556 0.026 0.000 0.294 133 H C 1.182 176.547 175.328 0.061 0.000 1.048 133 H CA 1.458 57.460 56.048 -0.077 0.000 1.353 133 H CB 0.584 30.181 29.762 -0.274 0.000 1.414 133 H HN 0.540 nan 8.280 nan 0.000 0.536 134 A N 1.128 123.986 122.820 0.063 0.000 2.067 134 A HA -0.088 4.248 4.320 0.027 0.000 0.219 134 A C 2.378 179.950 177.584 -0.020 0.000 1.158 134 A CA 1.023 53.075 52.037 0.025 0.000 0.661 134 A CB -0.488 18.541 19.000 0.049 0.000 0.801 134 A HN 0.409 nan 8.150 nan 0.000 0.452 135 L N -1.649 119.579 121.223 0.008 0.000 2.127 135 L HA 0.089 4.445 4.340 0.027 0.000 0.203 135 L C 2.083 178.948 176.870 -0.008 0.000 1.080 135 L CA 1.888 56.727 54.840 -0.003 0.000 0.768 135 L CB -0.980 41.096 42.059 0.029 0.000 0.924 135 L HN 0.421 nan 8.230 nan 0.000 0.444 136 F N -0.210 119.700 119.950 -0.066 0.000 2.087 136 F HA -0.297 4.246 4.527 0.025 0.000 0.299 136 F C 2.111 177.877 175.800 -0.056 0.000 1.100 136 F CA 2.452 60.464 58.000 0.020 0.000 1.226 136 F CB -0.692 38.300 39.000 -0.012 0.000 0.983 136 F HN -0.051 nan 8.300 nan 0.000 0.479 137 V N 0.758 120.547 119.914 -0.209 0.000 2.343 137 V HA -0.288 3.849 4.120 0.027 0.000 0.247 137 V C 2.581 178.494 176.094 -0.302 0.000 1.051 137 V CA 2.100 64.232 62.300 -0.281 0.000 1.036 137 V CB -0.700 31.053 31.823 -0.116 0.000 0.654 137 V HN 0.261 nan 8.190 nan 0.000 0.451 138 K N -0.080 120.195 120.400 -0.208 0.000 2.057 138 K HA -0.108 4.229 4.320 0.027 0.000 0.206 138 K C 2.249 178.711 176.600 -0.230 0.000 1.050 138 K CA 1.777 57.962 56.287 -0.171 0.000 0.935 138 K CB -0.759 31.675 32.500 -0.110 0.000 0.715 138 K HN 0.500 nan 8.250 nan 0.000 0.439 139 T N 1.326 115.673 114.554 -0.344 0.000 2.708 139 T HA -0.113 4.253 4.350 0.027 0.000 0.266 139 T C 1.958 176.320 174.700 -0.564 0.000 1.037 139 T CA 1.516 63.279 62.100 -0.562 0.000 1.146 139 T CB -0.220 68.074 68.868 -0.957 0.000 0.865 139 T HN 0.311 nan 8.240 nan 0.000 0.435 140 A N 0.972 123.478 122.820 -0.523 0.000 1.933 140 A HA -0.097 4.239 4.320 0.027 0.000 0.218 140 A C 2.564 180.058 177.584 -0.151 0.000 1.175 140 A CA 2.103 53.959 52.037 -0.303 0.000 0.628 140 A CB -1.045 17.544 19.000 -0.685 0.000 0.814 140 A HN 0.445 nan 8.150 nan 0.000 0.444 141 S N -0.683 114.889 115.700 -0.213 0.000 2.368 141 S HA -0.131 4.355 4.470 0.027 0.000 0.225 141 S C 1.934 176.543 174.600 0.015 0.000 1.030 141 S CA 1.597 59.743 58.200 -0.089 0.000 0.999 141 S CB -0.537 62.596 63.200 -0.112 0.000 0.844 141 S HN 0.307 nan 8.310 nan 0.000 0.459 142 V N 0.439 120.364 119.914 0.017 0.000 2.231 142 V HA -0.196 3.940 4.120 0.027 0.000 0.248 142 V C 2.161 178.352 176.094 0.161 0.000 1.054 142 V CA 2.090 64.429 62.300 0.065 0.000 1.015 142 V CB -1.021 30.850 31.823 0.079 0.000 0.638 142 V HN 0.642 nan 8.190 nan 0.000 0.444 143 W N 0.523 121.811 121.300 -0.019 0.000 2.342 143 W HA -0.151 4.524 4.660 0.025 0.000 0.297 143 W C 2.696 179.355 176.519 0.233 0.000 1.213 143 W CA 1.798 59.253 57.345 0.183 0.000 1.251 143 W CB -1.618 28.065 29.460 0.372 0.000 1.136 143 W HN 0.194 nan 8.180 nan 0.000 0.526 144 T N 0.063 114.874 114.554 0.428 0.000 2.708 144 T HA -0.176 4.191 4.350 0.027 0.000 0.266 144 T C 1.647 176.419 174.700 0.121 0.000 1.037 144 T CA 1.603 63.909 62.100 0.342 0.000 1.146 144 T CB -0.223 68.849 68.868 0.340 0.000 0.865 144 T HN 0.148 nan 8.240 nan 0.000 0.435 145 K N 0.352 120.784 120.400 0.053 0.000 2.418 145 K HA 0.068 4.404 4.320 0.027 0.000 0.195 145 K C 2.128 178.664 176.600 -0.108 0.000 1.035 145 K CA 0.788 57.063 56.287 -0.020 0.000 1.003 145 K CB 0.108 32.594 32.500 -0.023 0.000 0.793 145 K HN 0.275 nan 8.250 nan 0.000 0.494 146 T N 0.031 114.455 114.554 -0.217 0.000 2.925 146 T HA 0.068 4.434 4.350 0.027 0.000 0.245 146 T C 1.373 175.757 174.700 -0.525 0.000 1.025 146 T CA 0.751 62.540 62.100 -0.518 0.000 1.149 146 T CB -0.075 68.203 68.868 -0.983 0.000 0.866 146 T HN 0.099 nan 8.240 nan 0.000 0.437 147 F N 0.841 120.787 119.950 -0.006 0.000 2.714 147 F HA 0.499 5.042 4.527 0.026 0.000 0.294 147 F C 1.853 177.662 175.800 0.014 0.000 1.120 147 F CA -0.266 57.737 58.000 0.004 0.000 1.398 147 F CB 0.374 39.389 39.000 0.025 0.000 1.120 147 F HN 0.096 nan 8.300 nan 0.000 0.589 148 A N 0.229 123.108 122.820 0.099 0.000 2.676 148 A HA 0.242 4.578 4.320 0.027 0.000 0.297 148 A C 0.594 178.140 177.584 -0.064 0.000 1.132 148 A CA -0.146 51.820 52.037 -0.119 0.000 0.972 148 A CB -0.792 17.857 19.000 -0.585 0.000 1.197 148 A HN 0.106 nan 8.150 nan 0.000 0.524 149 T N -0.463 114.100 114.554 0.015 0.000 2.802 149 T HA 0.435 4.801 4.350 0.027 0.000 0.305 149 T C 1.065 175.811 174.700 0.076 0.000 1.053 149 T CA 0.442 62.572 62.100 0.050 0.000 1.058 149 T CB 0.450 69.317 68.868 -0.001 0.000 0.988 149 T HN 0.926 nan 8.240 nan 0.000 0.539 150 G N 2.960 111.784 108.800 0.040 0.000 2.905 150 G HA2 0.297 4.273 3.960 0.027 0.000 0.233 150 G HA3 0.297 4.273 3.960 0.027 0.000 0.233 150 G C -1.619 173.138 174.900 -0.240 0.000 1.243 150 G CA -0.806 44.169 45.100 -0.208 0.000 0.856 150 G HN 0.865 nan 8.290 nan 0.000 0.594 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 62.957 63.100 -0.238 0.000 0.800 151 P CB 0.000 31.534 31.700 -0.277 0.000 0.726