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 1l36_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDAAA AALAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.749 176.300 -0.918 0.000 1.140 1 M CA 0.000 54.742 55.300 -0.931 0.000 0.988 1 M CB 0.000 31.596 32.600 -1.673 0.000 1.302 2 N N 2.892 121.205 118.700 -0.644 0.000 2.697 2 N HA 0.543 5.282 4.740 -0.002 0.000 0.272 2 N C 0.050 175.416 175.510 -0.239 0.000 1.381 2 N CA -0.872 51.999 53.050 -0.299 0.000 0.797 2 N CB 0.455 38.900 38.487 -0.070 0.000 1.523 2 N HN 0.591 nan 8.380 nan 0.000 0.518 3 I N -0.239 120.279 120.570 -0.087 0.000 2.194 3 I HA -0.079 4.090 4.170 -0.002 0.000 0.246 3 I C 1.205 177.159 176.117 -0.272 0.000 1.093 3 I CA 1.401 62.591 61.300 -0.184 0.000 1.355 3 I CB -0.633 37.198 38.000 -0.282 0.000 1.046 3 I HN 0.618 nan 8.210 nan 0.000 0.413 4 F N 0.840 120.696 119.950 -0.157 0.000 2.134 4 F HA -0.175 4.351 4.527 -0.001 0.000 0.299 4 F C 2.485 178.320 175.800 0.059 0.000 1.097 4 F CA 1.771 59.708 58.000 -0.104 0.000 1.264 4 F CB -0.704 38.183 39.000 -0.187 0.000 1.001 4 F HN 0.128 nan 8.300 nan 0.000 0.479 5 E N -0.233 120.029 120.200 0.103 0.000 2.152 5 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 5 E C 2.186 178.749 176.600 -0.062 0.000 0.983 5 E CA 0.981 57.384 56.400 0.005 0.000 0.818 5 E CB -0.230 29.402 29.700 -0.114 0.000 0.758 5 E HN 0.415 nan 8.360 nan 0.000 0.467 6 M N 0.611 120.099 119.600 -0.186 0.000 2.067 6 M HA -0.173 4.306 4.480 -0.002 0.000 0.260 6 M C 2.028 178.286 176.300 -0.071 0.000 1.069 6 M CA 1.538 56.664 55.300 -0.291 0.000 1.117 6 M CB 0.032 32.413 32.600 -0.364 0.000 1.334 6 M HN 0.132 nan 8.290 nan 0.000 0.407 7 L N -0.339 120.863 121.223 -0.035 0.000 2.141 7 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 7 L C 2.567 179.433 176.870 -0.006 0.000 1.094 7 L CA 0.982 55.808 54.840 -0.024 0.000 0.763 7 L CB -0.568 41.402 42.059 -0.147 0.000 0.908 7 L HN 0.331 nan 8.230 nan 0.000 0.437 8 R N 0.813 121.342 120.500 0.049 0.000 2.115 8 R HA -0.117 4.222 4.340 -0.002 0.000 0.230 8 R C 2.020 178.324 176.300 0.006 0.000 1.111 8 R CA 1.485 57.563 56.100 -0.036 0.000 0.976 8 R CB -0.415 29.912 30.300 0.046 0.000 0.870 8 R HN 0.263 nan 8.270 nan 0.000 0.445 9 I N 0.490 121.098 120.570 0.063 0.000 2.252 9 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 9 I C 1.374 177.558 176.117 0.111 0.000 1.102 9 I CA 1.452 62.814 61.300 0.104 0.000 1.385 9 I CB -0.241 37.884 38.000 0.208 0.000 1.064 9 I HN 0.198 nan 8.210 nan 0.000 0.414 10 D N 0.304 120.794 120.400 0.150 0.000 2.224 10 D HA -0.117 4.522 4.640 -0.002 0.000 0.205 10 D C 2.022 178.385 176.300 0.104 0.000 0.965 10 D CA 1.031 55.120 54.000 0.147 0.000 0.852 10 D CB 0.035 40.960 40.800 0.208 0.000 0.947 10 D HN 0.356 nan 8.370 nan 0.000 0.494 11 E N -0.232 120.011 120.200 0.072 0.000 2.372 11 E HA 0.243 4.592 4.350 -0.002 0.000 0.201 11 E C 1.345 177.963 176.600 0.031 0.000 0.938 11 E CA 0.475 56.927 56.400 0.087 0.000 0.944 11 E CB 0.967 30.726 29.700 0.100 0.000 0.937 11 E HN 0.165 nan 8.360 nan 0.000 0.495 12 G N 1.719 110.507 108.800 -0.019 0.000 2.741 12 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.222 12 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.222 12 G C -0.984 173.876 174.900 -0.067 0.000 1.364 12 G CA -0.143 44.925 45.100 -0.052 0.000 0.866 12 G HN 0.174 nan 8.290 nan 0.000 0.555 13 L N -0.067 121.115 121.223 -0.068 0.000 2.438 13 L HA 0.894 5.233 4.340 -0.002 0.000 0.270 13 L C -0.148 176.701 176.870 -0.036 0.000 0.972 13 L CA -0.746 54.068 54.840 -0.042 0.000 0.831 13 L CB 1.717 43.753 42.059 -0.040 0.000 1.273 13 L HN 0.818 nan 8.230 nan 0.000 0.405 14 R N 5.728 126.243 120.500 0.024 0.000 2.538 14 R HA 0.461 4.800 4.340 -0.002 0.000 0.292 14 R C -0.147 176.226 176.300 0.122 0.000 1.008 14 R CA -0.709 55.413 56.100 0.036 0.000 0.896 14 R CB 1.857 32.129 30.300 -0.047 0.000 1.187 14 R HN 0.733 nan 8.270 nan 0.000 0.440 15 L N 1.169 122.441 121.223 0.082 0.000 2.592 15 L HA 0.175 4.515 4.340 -0.002 0.000 0.227 15 L C 0.483 177.406 176.870 0.090 0.000 1.127 15 L CA 0.472 55.358 54.840 0.078 0.000 0.884 15 L CB -0.203 41.883 42.059 0.046 0.000 1.065 15 L HN 0.366 nan 8.230 nan 0.000 0.457 16 K N 0.617 121.092 120.400 0.124 0.000 2.385 16 K HA 0.457 4.776 4.320 -0.002 0.000 0.248 16 K C -0.340 176.377 176.600 0.195 0.000 0.955 16 K CA -0.616 55.743 56.287 0.120 0.000 0.816 16 K CB 1.590 34.146 32.500 0.092 0.000 1.250 16 K HN -0.122 nan 8.250 nan 0.000 0.434 17 I N 5.115 125.765 120.570 0.133 0.000 2.826 17 I HA -0.006 4.164 4.170 -0.002 0.000 0.295 17 I C -0.140 176.120 176.117 0.239 0.000 1.213 17 I CA 0.438 61.811 61.300 0.121 0.000 1.436 17 I CB -0.353 37.662 38.000 0.026 0.000 1.348 17 I HN 0.647 nan 8.210 nan 0.000 0.570 18 Y N 4.599 124.994 120.300 0.159 0.000 2.669 18 Y HA 0.653 5.202 4.550 -0.002 0.000 0.335 18 Y C -1.110 174.889 175.900 0.166 0.000 1.116 18 Y CA -1.573 56.613 58.100 0.143 0.000 1.081 18 Y CB 1.017 39.528 38.460 0.086 0.000 1.297 18 Y HN 0.263 nan 8.280 nan 0.000 0.484 19 K N 2.188 122.749 120.400 0.268 0.000 2.185 19 K HA 0.207 4.526 4.320 -0.002 0.000 0.269 19 K C -0.916 175.801 176.600 0.196 0.000 0.987 19 K CA -0.863 55.453 56.287 0.048 0.000 0.865 19 K CB 1.304 33.771 32.500 -0.054 0.000 1.090 19 K HN 0.853 nan 8.250 nan 0.000 0.450 20 D N 0.800 121.229 120.400 0.048 0.000 2.380 20 D HA -0.090 4.550 4.640 -0.002 0.000 0.254 20 D C 1.162 177.490 176.300 0.047 0.000 1.288 20 D CA -0.069 54.017 54.000 0.144 0.000 1.008 20 D CB 0.212 41.073 40.800 0.102 0.000 1.099 20 D HN 0.577 nan 8.370 nan 0.000 0.537 21 T N -2.768 111.813 114.554 0.046 0.000 2.929 21 T HA -0.139 4.210 4.350 -0.002 0.000 0.271 21 T C 1.039 175.683 174.700 -0.094 0.000 1.085 21 T CA 0.952 63.047 62.100 -0.008 0.000 1.125 21 T CB -0.251 68.626 68.868 0.014 0.000 0.874 21 T HN 0.447 nan 8.240 nan 0.000 0.494 22 E N 0.812 120.900 120.200 -0.186 0.000 2.479 22 E HA 0.256 4.605 4.350 -0.002 0.000 0.193 22 E C 1.610 177.848 176.600 -0.605 0.000 1.049 22 E CA 0.515 56.674 56.400 -0.401 0.000 0.870 22 E CB 0.163 29.517 29.700 -0.577 0.000 0.944 22 E HN 0.742 nan 8.360 nan 0.000 0.492 23 G N 1.194 109.752 108.800 -0.404 0.000 2.157 23 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.248 23 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.248 23 G C -0.054 174.618 174.900 -0.380 0.000 0.979 23 G CA 0.011 44.892 45.100 -0.365 0.000 0.650 23 G HN 0.302 nan 8.290 nan 0.000 0.529 24 Y N -0.588 119.604 120.300 -0.181 0.000 2.320 24 Y HA 0.570 5.119 4.550 -0.002 0.000 0.324 24 Y C 0.988 176.746 175.900 -0.238 0.000 1.190 24 Y CA -1.382 56.584 58.100 -0.225 0.000 1.215 24 Y CB 0.790 39.184 38.460 -0.110 0.000 1.221 24 Y HN 0.147 nan 8.280 nan 0.000 0.486 25 Y N 1.854 122.198 120.300 0.074 0.000 2.650 25 Y HA 0.110 4.659 4.550 -0.002 0.000 0.331 25 Y C 0.450 176.259 175.900 -0.151 0.000 1.165 25 Y CA 0.246 58.311 58.100 -0.058 0.000 1.473 25 Y CB 0.408 38.856 38.460 -0.020 0.000 1.224 25 Y HN 0.570 nan 8.280 nan 0.000 0.533 26 T N 4.705 119.147 114.554 -0.187 0.000 2.865 26 T HA 0.679 5.028 4.350 -0.002 0.000 0.294 26 T C -1.215 173.257 174.700 -0.379 0.000 1.119 26 T CA -0.752 61.142 62.100 -0.344 0.000 1.007 26 T CB 2.182 70.695 68.868 -0.591 0.000 1.225 26 T HN 0.521 nan 8.240 nan 0.000 0.515 27 I N -0.721 119.779 120.570 -0.117 0.000 3.093 27 I HA 0.548 4.717 4.170 -0.002 0.000 0.308 27 I C 0.683 176.937 176.117 0.227 0.000 1.303 27 I CA 0.224 61.582 61.300 0.098 0.000 0.975 27 I CB 1.612 39.673 38.000 0.102 0.000 1.286 27 I HN 0.895 nan 8.210 nan 0.000 0.459 28 G N 4.365 113.308 108.800 0.239 0.000 2.591 28 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.298 28 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.298 28 G C -0.106 174.889 174.900 0.158 0.000 1.195 28 G CA 0.541 45.741 45.100 0.166 0.000 0.989 28 G HN 0.701 nan 8.290 nan 0.000 0.551 29 I N 2.557 123.165 120.570 0.062 0.000 2.318 29 I HA 0.495 4.664 4.170 -0.002 0.000 0.285 29 I C 1.378 177.595 176.117 0.167 0.000 1.127 29 I CA 0.914 62.166 61.300 -0.080 0.000 1.243 29 I CB 0.448 38.034 38.000 -0.690 0.000 1.498 29 I HN 1.713 nan 8.210 nan 0.000 0.535 30 G N 3.007 111.972 108.800 0.275 0.000 2.225 30 G HA2 -0.362 3.598 3.960 -0.002 0.000 0.267 30 G HA3 -0.362 3.598 3.960 -0.002 0.000 0.267 30 G C 0.246 175.265 174.900 0.199 0.000 1.024 30 G CA 0.095 45.387 45.100 0.319 0.000 0.784 30 G HN 0.749 nan 8.290 nan 0.000 0.507 31 H N -0.350 118.785 119.070 0.109 0.000 3.089 31 H HA 0.474 5.029 4.556 -0.002 0.000 0.262 31 H C 0.795 176.107 175.328 -0.025 0.000 1.160 31 H CA -0.725 55.341 56.048 0.031 0.000 1.482 31 H CB 0.200 30.003 29.762 0.069 0.000 1.511 31 H HN 0.381 nan 8.280 nan 0.000 0.483 32 L N 5.479 126.453 121.223 -0.415 0.000 2.499 32 L HA 0.031 4.370 4.340 -0.002 0.000 0.273 32 L C -0.114 176.562 176.870 -0.323 0.000 1.195 32 L CA 0.532 55.196 54.840 -0.293 0.000 0.882 32 L CB 0.256 42.178 42.059 -0.228 0.000 1.133 32 L HN 0.835 nan 8.230 nan 0.000 0.483 33 L N 2.928 124.078 121.223 -0.122 0.000 2.185 33 L HA 0.254 4.593 4.340 -0.002 0.000 0.198 33 L C 0.832 177.673 176.870 -0.048 0.000 1.079 33 L CA 0.735 55.549 54.840 -0.043 0.000 0.780 33 L CB -0.072 42.005 42.059 0.031 0.000 0.955 33 L HN 0.773 nan 8.230 nan 0.000 0.462 34 T N -1.921 112.623 114.554 -0.017 0.000 2.885 34 T HA 0.222 4.571 4.350 -0.002 0.000 0.322 34 T C -0.096 174.544 174.700 -0.100 0.000 1.387 34 T CA -0.643 61.431 62.100 -0.043 0.000 1.041 34 T CB 1.759 70.640 68.868 0.022 0.000 1.287 34 T HN -0.014 nan 8.240 nan 0.000 0.491 35 K N 1.043 121.294 120.400 -0.249 0.000 2.365 35 K HA 0.119 4.438 4.320 -0.002 0.000 0.197 35 K C 1.062 177.598 176.600 -0.107 0.000 1.042 35 K CA 0.123 56.109 56.287 -0.501 0.000 0.987 35 K CB 0.122 32.224 32.500 -0.663 0.000 0.779 35 K HN 0.550 nan 8.250 nan 0.000 0.484 36 S N 1.946 117.646 115.700 -0.000 0.000 2.549 36 S HA 0.056 4.525 4.470 -0.002 0.000 0.286 36 S C -1.799 172.916 174.600 0.192 0.000 1.314 36 S CA -1.256 56.994 58.200 0.084 0.000 1.062 36 S CB 0.788 64.028 63.200 0.066 0.000 0.865 36 S HN -0.082 nan 8.310 nan 0.000 0.498 37 P HA 0.027 nan 4.420 nan 0.000 0.228 37 P C 0.267 177.753 177.300 0.309 0.000 1.151 37 P CA 0.477 63.682 63.100 0.175 0.000 0.770 37 P CB -0.058 31.703 31.700 0.102 0.000 0.786 38 S N -0.003 115.840 115.700 0.239 0.000 2.474 38 S HA 0.158 4.627 4.470 -0.002 0.000 0.276 38 S C 1.066 175.691 174.600 0.043 0.000 1.227 38 S CA -0.696 57.600 58.200 0.160 0.000 1.050 38 S CB 0.007 63.245 63.200 0.063 0.000 0.939 38 S HN -0.116 nan 8.310 nan 0.000 0.490 39 L N 5.948 127.135 121.223 -0.060 0.000 2.191 39 L HA 0.028 4.367 4.340 -0.002 0.000 0.212 39 L C 1.822 178.518 176.870 -0.290 0.000 1.103 39 L CA 1.729 56.304 54.840 -0.441 0.000 0.769 39 L CB -0.508 41.404 42.059 -0.245 0.000 0.908 39 L HN 0.658 nan 8.230 nan 0.000 0.438 40 N N -0.194 118.427 118.700 -0.132 0.000 2.300 40 N HA -0.025 4.714 4.740 -0.002 0.000 0.179 40 N C 1.830 177.288 175.510 -0.087 0.000 1.016 40 N CA 1.178 54.172 53.050 -0.093 0.000 0.876 40 N CB -0.123 38.337 38.487 -0.045 0.000 0.979 40 N HN 0.491 nan 8.380 nan 0.000 0.432 41 A N 1.220 123.998 122.820 -0.070 0.000 1.902 41 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 41 A C 2.375 179.914 177.584 -0.075 0.000 1.181 41 A CA 1.864 53.874 52.037 -0.045 0.000 0.623 41 A CB -0.701 18.297 19.000 -0.002 0.000 0.818 41 A HN 0.301 nan 8.150 nan 0.000 0.443 42 A N -0.284 122.436 122.820 -0.165 0.000 1.877 42 A HA -0.177 4.142 4.320 -0.002 0.000 0.216 42 A C 2.114 179.614 177.584 -0.139 0.000 1.186 42 A CA 1.959 53.876 52.037 -0.199 0.000 0.620 42 A CB -0.466 18.234 19.000 -0.500 0.000 0.822 42 A HN 0.515 nan 8.150 nan 0.000 0.443 43 K N -0.445 119.862 120.400 -0.155 0.000 2.103 43 K HA -0.120 4.199 4.320 -0.002 0.000 0.207 43 K C 2.462 179.030 176.600 -0.053 0.000 1.048 43 K CA 1.398 57.629 56.287 -0.094 0.000 0.930 43 K CB -0.163 32.282 32.500 -0.092 0.000 0.716 43 K HN 0.489 nan 8.250 nan 0.000 0.444 44 S N 0.587 116.258 115.700 -0.049 0.000 2.357 44 S HA -0.127 4.342 4.470 -0.002 0.000 0.221 44 S C 1.778 176.368 174.600 -0.016 0.000 1.031 44 S CA 1.033 59.216 58.200 -0.028 0.000 0.982 44 S CB -0.083 63.102 63.200 -0.025 0.000 0.853 44 S HN 0.185 nan 8.310 nan 0.000 0.458 45 E N 1.049 121.240 120.200 -0.016 0.000 2.051 45 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 45 E C 2.101 178.713 176.600 0.019 0.000 0.991 45 E CA 0.981 57.383 56.400 0.004 0.000 0.799 45 E CB -0.759 28.944 29.700 0.004 0.000 0.748 45 E HN 0.488 nan 8.360 nan 0.000 0.449 46 L N 1.865 123.093 121.223 0.009 0.000 2.012 46 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 46 L C 1.559 178.432 176.870 0.006 0.000 1.073 46 L CA 1.986 56.836 54.840 0.016 0.000 0.748 46 L CB -0.498 41.562 42.059 0.002 0.000 0.891 46 L HN -0.062 nan 8.230 nan 0.000 0.431 47 D N -0.549 119.849 120.400 -0.003 0.000 2.144 47 D HA -0.206 4.433 4.640 -0.002 0.000 0.200 47 D C 2.127 178.426 176.300 -0.001 0.000 0.978 47 D CA 1.267 55.264 54.000 -0.004 0.000 0.833 47 D CB -0.088 40.707 40.800 -0.008 0.000 0.961 47 D HN 0.434 nan 8.370 nan 0.000 0.470 48 K N 0.705 121.106 120.400 0.003 0.000 2.057 48 K HA -0.081 4.238 4.320 -0.002 0.000 0.207 48 K C 1.953 178.558 176.600 0.009 0.000 1.049 48 K CA 1.299 57.590 56.287 0.006 0.000 0.931 48 K CB -0.016 32.489 32.500 0.009 0.000 0.714 48 K HN 0.019 nan 8.250 nan 0.000 0.440 49 A N 0.961 123.790 122.820 0.016 0.000 1.969 49 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 49 A C 1.931 179.506 177.584 -0.015 0.000 1.169 49 A CA 1.060 53.102 52.037 0.009 0.000 0.635 49 A CB -0.237 18.776 19.000 0.023 0.000 0.810 49 A HN 0.303 nan 8.150 nan 0.000 0.445 50 I N -1.799 118.763 120.570 -0.013 0.000 2.867 50 I HA 0.134 4.303 4.170 -0.002 0.000 0.265 50 I C 1.832 177.945 176.117 -0.007 0.000 1.162 50 I CA 1.408 62.699 61.300 -0.015 0.000 1.471 50 I CB -1.234 36.759 38.000 -0.012 0.000 1.123 50 I HN 0.519 nan 8.210 nan 0.000 0.440 51 G N 2.483 111.281 108.800 -0.004 0.000 2.131 51 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.223 51 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.223 51 G C 0.397 175.295 174.900 -0.002 0.000 0.990 51 G CA 0.338 45.437 45.100 -0.002 0.000 0.671 51 G HN 0.579 nan 8.290 nan 0.000 0.521 52 R N -1.626 118.873 120.500 -0.003 0.000 2.734 52 R HA 0.545 4.884 4.340 -0.002 0.000 0.271 52 R C -1.190 175.108 176.300 -0.003 0.000 1.021 52 R CA -0.971 55.127 56.100 -0.003 0.000 0.893 52 R CB 0.272 30.571 30.300 -0.002 0.000 1.244 52 R HN -0.019 nan 8.270 nan 0.000 0.464 53 N N 0.467 119.165 118.700 -0.003 0.000 2.406 53 N HA 0.147 4.886 4.740 -0.002 0.000 0.265 53 N C -0.191 175.317 175.510 -0.004 0.000 1.203 53 N CA -0.135 52.912 53.050 -0.005 0.000 0.945 53 N CB 0.647 39.131 38.487 -0.005 0.000 1.165 53 N HN 0.521 nan 8.380 nan 0.000 0.485 54 C N 1.420 120.717 119.300 -0.005 0.000 2.611 54 C HA 0.244 4.703 4.460 -0.002 0.000 0.282 54 C C 0.992 175.980 174.990 -0.003 0.000 1.321 54 C CA -0.375 58.641 59.018 -0.002 0.000 1.747 54 C CB -1.408 26.332 27.740 -0.001 0.000 2.124 54 C HN 0.938 nan 8.230 nan 0.000 0.531 55 N N 0.245 118.939 118.700 -0.009 0.000 2.714 55 N HA -0.127 4.613 4.740 -0.002 0.000 0.253 55 N C 0.755 176.259 175.510 -0.010 0.000 1.024 55 N CA 1.290 54.333 53.050 -0.012 0.000 0.726 55 N CB -1.205 37.277 38.487 -0.008 0.000 0.908 55 N HN 0.870 nan 8.380 nan 0.000 0.542 56 G N -2.323 106.468 108.800 -0.015 0.000 2.175 56 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.265 56 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.265 56 G C 0.013 174.923 174.900 0.017 0.000 0.979 56 G CA 0.565 45.660 45.100 -0.009 0.000 0.663 56 G HN 0.883 nan 8.290 nan 0.000 0.533 57 V N 1.630 121.554 119.914 0.016 0.000 2.656 57 V HA 0.792 4.911 4.120 -0.002 0.000 0.307 57 V C 0.432 176.540 176.094 0.023 0.000 1.051 57 V CA -0.375 61.941 62.300 0.026 0.000 0.893 57 V CB 1.903 33.739 31.823 0.021 0.000 0.999 57 V HN 0.718 nan 8.190 nan 0.000 0.426 58 I N 0.963 121.551 120.570 0.030 0.000 3.145 58 I HA 0.871 5.040 4.170 -0.002 0.000 0.313 58 I C 0.184 176.316 176.117 0.025 0.000 1.122 58 I CA -0.633 60.681 61.300 0.024 0.000 0.987 58 I CB 2.555 40.569 38.000 0.024 0.000 1.236 58 I HN 0.649 nan 8.210 nan 0.000 0.453 59 T N -0.830 113.736 114.554 0.020 0.000 2.847 59 T HA 0.309 4.658 4.350 -0.002 0.000 0.279 59 T C 0.782 175.496 174.700 0.023 0.000 0.984 59 T CA -0.384 61.727 62.100 0.019 0.000 0.988 59 T CB 1.734 70.609 68.868 0.013 0.000 1.040 59 T HN 0.902 nan 8.240 nan 0.000 0.528 60 K N 0.216 120.628 120.400 0.021 0.000 2.032 60 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 60 K C 1.573 178.191 176.600 0.031 0.000 1.048 60 K CA 2.025 58.327 56.287 0.025 0.000 0.927 60 K CB -0.435 32.076 32.500 0.018 0.000 0.712 60 K HN 0.655 nan 8.250 nan 0.000 0.441 61 D N 0.452 120.866 120.400 0.023 0.000 2.123 61 D HA -0.151 4.488 4.640 -0.002 0.000 0.196 61 D C 1.651 177.968 176.300 0.028 0.000 0.992 61 D CA 1.351 55.364 54.000 0.022 0.000 0.833 61 D CB 0.001 40.807 40.800 0.011 0.000 0.954 61 D HN 0.352 nan 8.370 nan 0.000 0.455 62 E N 0.092 120.305 120.200 0.023 0.000 2.110 62 E HA -0.116 4.234 4.350 -0.002 0.000 0.193 62 E C 2.076 178.694 176.600 0.028 0.000 0.988 62 E CA 0.953 57.364 56.400 0.018 0.000 0.804 62 E CB -0.068 29.637 29.700 0.009 0.000 0.745 62 E HN 0.238 nan 8.360 nan 0.000 0.458 63 A N 1.199 124.046 122.820 0.044 0.000 1.930 63 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 63 A C 1.870 179.528 177.584 0.123 0.000 1.175 63 A CA 1.437 53.514 52.037 0.065 0.000 0.627 63 A CB -0.323 18.713 19.000 0.059 0.000 0.815 63 A HN 0.142 nan 8.150 nan 0.000 0.443 64 E N -0.676 119.598 120.200 0.125 0.000 2.208 64 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 64 E C 1.993 178.700 176.600 0.178 0.000 0.988 64 E CA 1.138 57.657 56.400 0.197 0.000 0.828 64 E CB -0.035 29.739 29.700 0.123 0.000 0.763 64 E HN 0.670 nan 8.360 nan 0.000 0.478 65 K N 0.983 121.444 120.400 0.102 0.000 2.025 65 K HA -0.104 4.215 4.320 -0.002 0.000 0.207 65 K C 1.963 178.622 176.600 0.099 0.000 1.049 65 K CA 0.844 57.175 56.287 0.074 0.000 0.933 65 K CB 0.001 32.520 32.500 0.032 0.000 0.714 65 K HN 0.055 nan 8.250 nan 0.000 0.438 66 L N 0.214 121.483 121.223 0.077 0.000 2.079 66 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 66 L C 2.384 179.404 176.870 0.251 0.000 1.081 66 L CA 1.420 56.276 54.840 0.027 0.000 0.752 66 L CB -0.455 41.490 42.059 -0.191 0.000 0.896 66 L HN 0.282 nan 8.230 nan 0.000 0.433 67 F N 0.829 120.875 119.950 0.160 0.000 2.113 67 F HA -0.231 4.295 4.527 -0.001 0.000 0.297 67 F C 2.483 178.481 175.800 0.329 0.000 1.103 67 F CA 0.993 59.164 58.000 0.285 0.000 1.248 67 F CB 0.010 39.165 39.000 0.259 0.000 0.999 67 F HN 0.148 nan 8.300 nan 0.000 0.475 68 N N 0.813 119.677 118.700 0.274 0.000 2.094 68 N HA -0.239 4.500 4.740 -0.002 0.000 0.191 68 N C 1.665 177.277 175.510 0.170 0.000 1.023 68 N CA 1.752 54.912 53.050 0.183 0.000 0.857 68 N CB -0.608 37.921 38.487 0.071 0.000 1.013 68 N HN 0.529 nan 8.380 nan 0.000 0.426 69 Q N 0.221 120.119 119.800 0.163 0.000 2.050 69 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 69 Q C 1.163 177.262 176.000 0.165 0.000 0.980 69 Q CA 1.178 57.062 55.803 0.134 0.000 0.840 69 Q CB -0.033 28.766 28.738 0.103 0.000 0.898 69 Q HN 0.343 nan 8.270 nan 0.000 0.424 70 D N -0.070 120.488 120.400 0.264 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.002 0.000 0.200 70 D C 1.975 178.460 176.300 0.308 0.000 0.978 70 D CA 0.812 54.991 54.000 0.297 0.000 0.833 70 D CB -0.118 40.949 40.800 0.444 0.000 0.961 70 D HN 0.035 nan 8.370 nan 0.000 0.470 71 V N 0.978 121.043 119.914 0.252 0.000 2.307 71 V HA -0.233 3.887 4.120 -0.002 0.000 0.245 71 V C 2.120 178.223 176.094 0.014 0.000 1.045 71 V CA 1.837 64.153 62.300 0.026 0.000 1.024 71 V CB -0.452 31.090 31.823 -0.468 0.000 0.651 71 V HN 0.095 nan 8.190 nan 0.000 0.449 72 D N 0.325 120.753 120.400 0.045 0.000 2.104 72 D HA -0.168 4.471 4.640 -0.002 0.000 0.194 72 D C 2.128 178.444 176.300 0.027 0.000 0.994 72 D CA 1.650 55.671 54.000 0.036 0.000 0.830 72 D CB -0.191 40.644 40.800 0.057 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.363 123.213 122.820 0.050 0.000 1.940 73 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 73 A C 2.349 179.944 177.584 0.019 0.000 1.176 73 A CA 2.310 54.366 52.037 0.033 0.000 0.631 73 A CB -1.049 17.977 19.000 0.045 0.000 0.814 73 A HN 0.338 nan 8.150 nan 0.000 0.446 74 A N -0.570 122.279 122.820 0.047 0.000 1.855 74 A HA 0.003 4.322 4.320 -0.002 0.000 0.215 74 A C 2.233 179.805 177.584 -0.021 0.000 1.191 74 A CA 1.762 53.824 52.037 0.042 0.000 0.613 74 A CB -1.065 18.014 19.000 0.132 0.000 0.829 74 A HN 0.401 nan 8.150 nan 0.000 0.442 75 V N 0.360 120.249 119.914 -0.042 0.000 2.287 75 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 75 V C 2.674 178.679 176.094 -0.150 0.000 1.053 75 V CA 2.396 64.622 62.300 -0.124 0.000 1.027 75 V CB -0.876 30.889 31.823 -0.096 0.000 0.646 75 V HN 0.533 nan 8.190 nan 0.000 0.447 76 R N 0.038 120.490 120.500 -0.081 0.000 2.115 76 R HA -0.069 4.270 4.340 -0.002 0.000 0.230 76 R C 2.452 178.710 176.300 -0.070 0.000 1.111 76 R CA 1.298 57.356 56.100 -0.070 0.000 0.976 76 R CB -0.738 29.541 30.300 -0.035 0.000 0.870 76 R HN 0.594 nan 8.270 nan 0.000 0.445 77 G N 1.246 110.012 108.800 -0.057 0.000 2.422 77 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 77 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 77 G C 1.452 176.312 174.900 -0.066 0.000 1.140 77 G CA 0.343 45.415 45.100 -0.048 0.000 0.775 77 G HN 0.140 nan 8.290 nan 0.000 0.545 78 I N 0.322 120.828 120.570 -0.108 0.000 2.179 78 I HA -0.129 4.040 4.170 -0.002 0.000 0.242 78 I C 2.559 178.583 176.117 -0.154 0.000 1.088 78 I CA 0.827 62.043 61.300 -0.141 0.000 1.357 78 I CB -0.117 37.728 38.000 -0.258 0.000 1.051 78 I HN 0.113 nan 8.210 nan 0.000 0.409 79 L N -0.201 120.908 121.223 -0.191 0.000 2.291 79 L HA -0.104 4.235 4.340 -0.002 0.000 0.214 79 L C 2.482 179.309 176.870 -0.071 0.000 1.120 79 L CA 0.911 55.663 54.840 -0.147 0.000 0.799 79 L CB -0.402 41.565 42.059 -0.154 0.000 0.925 79 L HN 0.151 nan 8.230 nan 0.000 0.446 80 R N -0.601 119.863 120.500 -0.060 0.000 2.254 80 R HA 0.049 4.388 4.340 -0.002 0.000 0.195 80 R C 0.734 177.019 176.300 -0.024 0.000 0.957 80 R CA -0.103 55.976 56.100 -0.034 0.000 1.024 80 R CB 0.178 30.460 30.300 -0.030 0.000 0.952 80 R HN 0.219 nan 8.270 nan 0.000 0.484 81 N N 0.456 119.140 118.700 -0.027 0.000 2.444 81 N HA 0.060 4.799 4.740 -0.002 0.000 0.271 81 N C 0.393 175.901 175.510 -0.004 0.000 1.069 81 N CA 0.156 53.197 53.050 -0.014 0.000 0.965 81 N CB 1.794 40.273 38.487 -0.013 0.000 1.092 81 N HN 0.027 nan 8.380 nan 0.000 0.476 82 A N 4.328 127.148 122.820 0.001 0.000 2.019 82 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 82 A C 1.933 179.524 177.584 0.012 0.000 1.164 82 A CA 1.433 53.473 52.037 0.006 0.000 0.644 82 A CB -0.029 18.974 19.000 0.004 0.000 0.805 82 A HN 0.752 nan 8.150 nan 0.000 0.449 83 K N -0.757 119.651 120.400 0.013 0.000 2.166 83 K HA 0.274 4.593 4.320 -0.002 0.000 0.201 83 K C 1.696 178.314 176.600 0.029 0.000 1.052 83 K CA 0.556 56.855 56.287 0.019 0.000 0.969 83 K CB -0.089 32.422 32.500 0.019 0.000 0.761 83 K HN 0.445 nan 8.250 nan 0.000 0.459 84 L N 0.475 121.715 121.223 0.028 0.000 2.127 84 L HA 0.004 4.343 4.340 -0.002 0.000 0.203 84 L C 2.370 179.283 176.870 0.072 0.000 1.080 84 L CA 0.787 55.655 54.840 0.046 0.000 0.768 84 L CB -0.352 41.723 42.059 0.026 0.000 0.924 84 L HN 0.110 nan 8.230 nan 0.000 0.444 85 K N 0.802 121.227 120.400 0.042 0.000 2.034 85 K HA -0.208 4.111 4.320 -0.002 0.000 0.214 85 K C -0.563 176.102 176.600 0.110 0.000 1.051 85 K CA 2.081 58.402 56.287 0.058 0.000 0.931 85 K CB -0.855 31.657 32.500 0.020 0.000 0.715 85 K HN 0.181 nan 8.250 nan 0.000 0.446 86 P HA -0.098 nan 4.420 nan 0.000 0.218 86 P C 1.498 178.850 177.300 0.086 0.000 1.149 86 P CA 0.949 64.093 63.100 0.072 0.000 0.817 86 P CB -0.008 31.717 31.700 0.043 0.000 0.785 87 V N -1.008 118.963 119.914 0.096 0.000 2.307 87 V HA -0.251 3.869 4.120 -0.002 0.000 0.245 87 V C 2.509 178.686 176.094 0.138 0.000 1.045 87 V CA 1.658 64.016 62.300 0.097 0.000 1.024 87 V CB -1.521 30.353 31.823 0.084 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.516 121.846 120.300 0.049 0.000 2.128 88 Y HA -0.265 4.283 4.550 -0.003 0.000 0.284 88 Y C 2.444 178.373 175.900 0.049 0.000 1.154 88 Y CA 2.134 60.266 58.100 0.054 0.000 1.149 88 Y CB -0.291 38.192 38.460 0.038 0.000 0.976 88 Y HN 0.309 nan 8.280 nan 0.000 0.505 89 D N -0.738 119.798 120.400 0.226 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.002 0.000 0.201 89 D C 2.352 178.680 176.300 0.047 0.000 0.986 89 D CA 1.673 55.749 54.000 0.126 0.000 0.847 89 D CB -0.521 40.348 40.800 0.115 0.000 0.942 89 D HN 0.489 nan 8.370 nan 0.000 0.467 90 S N -0.496 115.235 115.700 0.052 0.000 2.522 90 S HA 0.001 4.470 4.470 -0.002 0.000 0.227 90 S C 1.039 175.668 174.600 0.048 0.000 0.986 90 S CA -0.063 58.164 58.200 0.045 0.000 0.929 90 S CB -0.190 63.040 63.200 0.049 0.000 0.769 90 S HN 0.095 nan 8.310 nan 0.000 0.529 91 L N 2.334 123.558 121.223 0.002 0.000 2.399 91 L HA 0.430 4.769 4.340 -0.002 0.000 0.265 91 L C 0.290 177.115 176.870 -0.075 0.000 1.089 91 L CA -0.975 53.865 54.840 0.000 0.000 0.802 91 L CB 0.627 42.657 42.059 -0.048 0.000 1.180 91 L HN 0.317 nan 8.230 nan 0.000 0.454 92 D N 0.292 120.651 120.400 -0.069 0.000 2.398 92 D HA 0.262 4.901 4.640 -0.002 0.000 0.247 92 D C 0.857 177.054 176.300 -0.171 0.000 1.227 92 D CA -0.082 53.854 54.000 -0.106 0.000 0.980 92 D CB 0.885 41.620 40.800 -0.109 0.000 1.106 92 D HN 0.534 nan 8.370 nan 0.000 0.493 93 A N 0.170 122.904 122.820 -0.144 0.000 1.933 93 A HA -0.118 4.202 4.320 -0.002 0.000 0.218 93 A C 2.149 179.614 177.584 -0.199 0.000 1.175 93 A CA 1.432 53.385 52.037 -0.140 0.000 0.628 93 A CB -1.027 17.941 19.000 -0.054 0.000 0.814 93 A HN 0.430 nan 8.150 nan 0.000 0.444 94 V N -0.004 119.735 119.914 -0.292 0.000 2.307 94 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 94 V C 2.574 178.336 176.094 -0.554 0.000 1.045 94 V CA 2.117 64.083 62.300 -0.557 0.000 1.024 94 V CB -0.844 30.522 31.823 -0.761 0.000 0.651 94 V HN 0.518 nan 8.190 nan 0.000 0.449 95 R N -0.214 120.030 120.500 -0.426 0.000 2.127 95 R HA -0.142 4.198 4.340 -0.002 0.000 0.238 95 R C 2.522 178.676 176.300 -0.244 0.000 1.134 95 R CA 1.342 57.240 56.100 -0.336 0.000 0.975 95 R CB -0.363 29.829 30.300 -0.181 0.000 0.865 95 R HN 0.487 nan 8.270 nan 0.000 0.447 96 R N -0.054 120.292 120.500 -0.258 0.000 2.091 96 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 96 R C 2.432 178.669 176.300 -0.104 0.000 1.136 96 R CA 1.659 57.592 56.100 -0.279 0.000 0.959 96 R CB -0.446 29.538 30.300 -0.525 0.000 0.856 96 R HN 0.270 nan 8.270 nan 0.000 0.437 97 C N -0.018 119.188 119.300 -0.156 0.000 2.425 97 C HA -0.088 4.371 4.460 -0.002 0.000 0.277 97 C C 2.903 177.791 174.990 -0.171 0.000 1.280 97 C CA 0.699 59.656 59.018 -0.100 0.000 1.744 97 C CB -1.005 26.712 27.740 -0.038 0.000 1.989 97 C HN 0.598 nan 8.230 nan 0.000 0.491 98 A N 0.014 122.606 122.820 -0.379 0.000 1.902 98 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 98 A C 2.037 179.439 177.584 -0.302 0.000 1.181 98 A CA 1.676 53.360 52.037 -0.588 0.000 0.623 98 A CB -0.574 17.554 19.000 -1.453 0.000 0.818 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 L N -0.230 120.979 121.223 -0.023 0.000 2.109 99 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 99 L C 2.175 179.125 176.870 0.134 0.000 1.086 99 L CA 1.467 56.454 54.840 0.245 0.000 0.760 99 L CB -0.365 41.899 42.059 0.341 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.344 120.292 120.570 0.109 0.000 2.286 100 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 100 I C 2.332 178.493 176.117 0.072 0.000 1.115 100 I CA 1.126 62.477 61.300 0.085 0.000 1.392 100 I CB -0.560 37.469 38.000 0.048 0.000 1.065 100 I HN 0.427 nan 8.210 nan 0.000 0.418 101 N N 1.429 120.146 118.700 0.028 0.000 2.084 101 N HA -0.190 4.549 4.740 -0.002 0.000 0.190 101 N C 1.968 177.559 175.510 0.136 0.000 1.030 101 N CA 1.764 54.852 53.050 0.064 0.000 0.849 101 N CB -0.099 38.412 38.487 0.041 0.000 1.012 101 N HN 0.269 nan 8.380 nan 0.000 0.423 102 M N 0.047 119.683 119.600 0.060 0.000 2.080 102 M HA -0.146 4.333 4.480 -0.002 0.000 0.260 102 M C 2.250 178.528 176.300 -0.036 0.000 1.068 102 M CA 1.179 56.438 55.300 -0.069 0.000 1.109 102 M CB -0.269 32.190 32.600 -0.234 0.000 1.342 102 M HN -0.049 nan 8.290 nan 0.000 0.405 103 V N -0.097 119.833 119.914 0.026 0.000 2.407 103 V HA -0.274 3.845 4.120 -0.002 0.000 0.248 103 V C 2.109 178.263 176.094 0.101 0.000 1.055 103 V CA 1.881 64.205 62.300 0.040 0.000 1.049 103 V CB -0.781 31.067 31.823 0.042 0.000 0.662 103 V HN 0.389 nan 8.190 nan 0.000 0.455 104 F N 0.491 120.448 119.950 0.012 0.000 2.171 104 F HA -0.213 4.312 4.527 -0.002 0.000 0.300 104 F C 2.529 178.364 175.800 0.058 0.000 1.090 104 F CA 2.295 60.322 58.000 0.045 0.000 1.293 104 F CB -0.122 38.922 39.000 0.073 0.000 1.013 104 F HN 0.122 nan 8.300 nan 0.000 0.486 105 Q N 0.105 120.067 119.800 0.269 0.000 2.049 105 Q HA -0.167 4.172 4.340 -0.002 0.000 0.198 105 Q C 1.967 178.010 176.000 0.072 0.000 0.971 105 Q CA 1.926 57.847 55.803 0.196 0.000 0.833 105 Q CB -0.075 28.821 28.738 0.263 0.000 0.896 105 Q HN 0.620 nan 8.270 nan 0.000 0.434 106 M N -2.208 117.405 119.600 0.020 0.000 2.306 106 M HA 0.392 4.871 4.480 -0.002 0.000 0.292 106 M C 0.338 176.633 176.300 -0.008 0.000 1.018 106 M CA 0.463 55.766 55.300 0.005 0.000 1.007 106 M CB 1.310 33.893 32.600 -0.027 0.000 1.510 106 M HN 0.123 nan 8.290 nan 0.000 0.537 107 G N 2.200 110.985 108.800 -0.025 0.000 2.755 107 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.686 107 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.686 107 G C -0.029 174.863 174.900 -0.014 0.000 1.427 107 G CA 0.180 45.263 45.100 -0.028 0.000 0.873 107 G HN 0.673 nan 8.290 nan 0.000 0.580 108 E N -0.503 119.689 120.200 -0.013 0.000 2.085 108 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 108 E C 2.467 179.072 176.600 0.008 0.000 0.994 108 E CA 2.150 58.547 56.400 -0.005 0.000 0.801 108 E CB -0.240 29.454 29.700 -0.011 0.000 0.743 108 E HN 0.626 nan 8.360 nan 0.000 0.453 109 T N -0.137 114.423 114.554 0.009 0.000 2.746 109 T HA -0.087 4.262 4.350 -0.002 0.000 0.267 109 T C 1.687 176.415 174.700 0.047 0.000 1.039 109 T CA 1.111 63.223 62.100 0.021 0.000 1.142 109 T CB -0.577 68.298 68.868 0.012 0.000 0.866 109 T HN 0.420 nan 8.240 nan 0.000 0.444 110 G N 1.280 110.111 108.800 0.052 0.000 2.433 110 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.216 110 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.216 110 G C 1.701 176.717 174.900 0.194 0.000 1.186 110 G CA 0.982 46.146 45.100 0.107 0.000 0.779 110 G HN 0.437 nan 8.290 nan 0.000 0.543 111 V N 1.688 121.646 119.914 0.072 0.000 2.407 111 V HA -0.118 4.001 4.120 -0.002 0.000 0.248 111 V C 3.284 179.451 176.094 0.122 0.000 1.055 111 V CA 1.862 64.167 62.300 0.009 0.000 1.049 111 V CB -0.897 30.863 31.823 -0.105 0.000 0.662 111 V HN 0.467 nan 8.190 nan 0.000 0.455 112 A N 0.595 123.467 122.820 0.086 0.000 2.125 112 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 112 A C 2.248 179.889 177.584 0.095 0.000 1.156 112 A CA 1.483 53.565 52.037 0.075 0.000 0.671 112 A CB -0.829 18.195 19.000 0.039 0.000 0.794 112 A HN 0.558 nan 8.150 nan 0.000 0.459 113 G N -1.836 107.044 108.800 0.133 0.000 2.650 113 G HA2 0.089 4.048 3.960 -0.002 0.000 0.214 113 G HA3 0.089 4.048 3.960 -0.002 0.000 0.214 113 G C 0.446 175.366 174.900 0.034 0.000 1.136 113 G CA -0.065 45.070 45.100 0.058 0.000 0.789 113 G HN 0.437 nan 8.290 nan 0.000 0.536 114 F N 2.143 122.071 119.950 -0.037 0.000 2.669 114 F HA 0.197 4.722 4.527 -0.003 0.000 0.353 114 F C 1.992 177.767 175.800 -0.041 0.000 1.192 114 F CA -0.358 57.618 58.000 -0.039 0.000 1.317 114 F CB -0.037 38.923 39.000 -0.066 0.000 1.652 114 F HN -0.066 nan 8.300 nan 0.000 0.608 115 T N -0.086 114.506 114.554 0.063 0.000 2.597 115 T HA -0.344 4.005 4.350 -0.002 0.000 0.267 115 T C 2.017 176.730 174.700 0.021 0.000 1.053 115 T CA 2.219 64.337 62.100 0.030 0.000 1.165 115 T CB -0.263 68.605 68.868 0.001 0.000 0.863 115 T HN 0.482 nan 8.240 nan 0.000 0.427 116 N N 0.342 119.050 118.700 0.013 0.000 2.106 116 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 116 N C 1.984 177.497 175.510 0.004 0.000 1.029 116 N CA 1.651 54.702 53.050 0.002 0.000 0.848 116 N CB -0.287 38.197 38.487 -0.006 0.000 1.007 116 N HN 0.190 nan 8.380 nan 0.000 0.423 117 S N 0.281 116.006 115.700 0.041 0.000 2.365 117 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 117 S C 1.902 176.472 174.600 -0.050 0.000 1.039 117 S CA 1.132 59.341 58.200 0.015 0.000 1.033 117 S CB -0.483 62.765 63.200 0.080 0.000 0.887 117 S HN 0.322 nan 8.310 nan 0.000 0.447 118 L N 0.982 122.194 121.223 -0.018 0.000 2.012 118 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 118 L C 2.766 179.611 176.870 -0.042 0.000 1.073 118 L CA 1.555 56.373 54.840 -0.036 0.000 0.748 118 L CB -0.508 41.552 42.059 0.002 0.000 0.891 118 L HN 0.281 nan 8.230 nan 0.000 0.431 119 R N -0.289 120.190 120.500 -0.034 0.000 2.081 119 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 119 R C 2.356 178.609 176.300 -0.079 0.000 1.131 119 R CA 1.317 57.389 56.100 -0.046 0.000 0.960 119 R CB -0.030 30.249 30.300 -0.035 0.000 0.856 119 R HN 0.189 nan 8.270 nan 0.000 0.436 120 M N 0.681 120.229 119.600 -0.087 0.000 2.159 120 M HA -0.109 4.370 4.480 -0.002 0.000 0.263 120 M C 2.209 178.394 176.300 -0.191 0.000 1.063 120 M CA 1.395 56.619 55.300 -0.127 0.000 1.110 120 M CB -0.765 31.779 32.600 -0.093 0.000 1.374 120 M HN 0.224 nan 8.290 nan 0.000 0.411 121 L N -0.880 120.261 121.223 -0.138 0.000 2.109 121 L HA -0.199 4.140 4.340 -0.002 0.000 0.207 121 L C 2.547 179.348 176.870 -0.116 0.000 1.086 121 L CA 1.052 55.835 54.840 -0.095 0.000 0.760 121 L CB -0.634 41.400 42.059 -0.041 0.000 0.910 121 L HN 0.361 nan 8.230 nan 0.000 0.437 122 Q N 0.143 119.894 119.800 -0.081 0.000 2.170 122 Q HA -0.242 4.097 4.340 -0.002 0.000 0.203 122 Q C 1.933 177.862 176.000 -0.119 0.000 0.976 122 Q CA 1.448 57.217 55.803 -0.057 0.000 0.858 122 Q CB 0.109 28.828 28.738 -0.031 0.000 0.907 122 Q HN 0.535 nan 8.270 nan 0.000 0.433 123 Q N -0.216 119.474 119.800 -0.183 0.000 2.403 123 Q HA 0.032 4.371 4.340 -0.002 0.000 0.203 123 Q C -0.425 175.343 176.000 -0.387 0.000 0.932 123 Q CA 0.187 55.858 55.803 -0.220 0.000 0.945 123 Q CB 0.484 29.115 28.738 -0.179 0.000 1.045 123 Q HN 0.204 nan 8.270 nan 0.000 0.511 124 K N 0.379 120.383 120.400 -0.660 0.000 3.129 124 K HA -0.200 4.119 4.320 -0.002 0.000 0.273 124 K C -0.634 175.137 176.600 -1.381 0.000 1.123 124 K CA 0.576 56.028 56.287 -1.392 0.000 0.800 124 K CB -1.327 30.719 32.500 -0.757 0.000 1.238 124 K HN 0.263 nan 8.250 nan 0.000 0.492 125 R N 0.275 120.251 120.500 -0.872 0.000 3.070 125 R HA 0.113 4.452 4.340 -0.002 0.000 0.252 125 R C 0.773 176.869 176.300 -0.340 0.000 1.370 125 R CA -0.380 55.420 56.100 -0.500 0.000 1.482 125 R CB -0.128 30.014 30.300 -0.264 0.000 1.220 125 R HN 0.265 nan 8.270 nan 0.000 0.622 126 W N 0.867 122.164 121.300 -0.005 0.000 2.302 126 W HA -0.253 4.407 4.660 -0.000 0.000 0.320 126 W C 1.361 177.888 176.519 0.013 0.000 1.241 126 W CA 0.602 57.953 57.345 0.010 0.000 1.264 126 W CB -0.113 29.362 29.460 0.026 0.000 1.154 126 W HN 0.381 nan 8.180 nan 0.000 0.483 127 D N 0.131 120.657 120.400 0.210 0.000 2.123 127 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 127 D C 2.229 178.571 176.300 0.069 0.000 0.992 127 D CA 2.010 56.084 54.000 0.123 0.000 0.833 127 D CB -0.963 39.888 40.800 0.085 0.000 0.954 127 D HN 0.120 nan 8.370 nan 0.000 0.455 128 A N 0.785 123.619 122.820 0.024 0.000 1.898 128 A HA 0.008 4.327 4.320 -0.002 0.000 0.216 128 A C 2.289 179.880 177.584 0.012 0.000 1.181 128 A CA 2.079 54.116 52.037 0.000 0.000 0.620 128 A CB -0.783 18.197 19.000 -0.034 0.000 0.819 128 A HN 0.225 nan 8.150 nan 0.000 0.442 129 A N -0.023 122.807 122.820 0.017 0.000 1.908 129 A HA 0.118 4.437 4.320 -0.002 0.000 0.218 129 A C 2.486 180.106 177.584 0.059 0.000 1.181 129 A CA 2.151 54.197 52.037 0.016 0.000 0.627 129 A CB -0.989 18.014 19.000 0.005 0.000 0.818 129 A HN 1.069 nan 8.150 nan 0.000 0.445 130 A N -0.280 122.603 122.820 0.104 0.000 1.933 130 A HA 0.170 4.489 4.320 -0.002 0.000 0.218 130 A C 2.469 180.091 177.584 0.063 0.000 1.175 130 A CA 2.037 54.147 52.037 0.121 0.000 0.628 130 A CB -0.888 18.191 19.000 0.133 0.000 0.814 130 A HN 1.040 nan 8.150 nan 0.000 0.444 131 A N -0.346 122.495 122.820 0.035 0.000 1.929 131 A HA 0.262 4.581 4.320 -0.002 0.000 0.216 131 A C 2.452 180.036 177.584 -0.001 0.000 1.176 131 A CA 1.783 53.818 52.037 -0.004 0.000 0.628 131 A CB -0.831 18.166 19.000 -0.004 0.000 0.816 131 A HN 0.962 nan 8.150 nan 0.000 0.444 132 A N -0.285 122.553 122.820 0.031 0.000 1.929 132 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 132 A C 2.097 179.757 177.584 0.127 0.000 1.176 132 A CA 1.252 53.320 52.037 0.052 0.000 0.628 132 A CB -0.558 18.473 19.000 0.052 0.000 0.816 132 A HN 0.439 nan 8.150 nan 0.000 0.444 133 L N -0.618 120.713 121.223 0.179 0.000 2.127 133 L HA -0.203 4.136 4.340 -0.002 0.000 0.211 133 L C 2.931 180.003 176.870 0.337 0.000 1.089 133 L CA 0.984 56.041 54.840 0.362 0.000 0.757 133 L CB -0.373 41.911 42.059 0.375 0.000 0.899 133 L HN 0.435 nan 8.230 nan 0.000 0.434 134 A N -0.521 122.307 122.820 0.015 0.000 2.121 134 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 134 A C 1.500 178.927 177.584 -0.261 0.000 1.154 134 A CA 0.865 52.641 52.037 -0.435 0.000 0.679 134 A CB -0.249 18.266 19.000 -0.809 0.000 0.795 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.626 122.007 120.400 -0.032 0.000 3.006 135 K HA 0.190 4.509 4.320 -0.002 0.000 0.262 135 K C -0.527 176.124 176.600 0.085 0.000 1.289 135 K CA 0.211 56.507 56.287 0.014 0.000 1.245 135 K CB -0.189 32.312 32.500 0.001 0.000 1.614 135 K HN 0.535 nan 8.250 nan 0.000 0.322 136 S N -1.454 114.358 115.700 0.187 0.000 2.579 136 S HA 0.302 4.771 4.470 -0.002 0.000 0.272 136 S C 0.625 175.396 174.600 0.285 0.000 1.141 136 S CA -1.145 57.197 58.200 0.236 0.000 0.843 136 S CB 2.216 65.696 63.200 0.466 0.000 1.122 136 S HN 0.387 nan 8.310 nan 0.000 0.468 137 R N -0.147 120.492 120.500 0.232 0.000 2.091 137 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 137 R C 1.867 178.351 176.300 0.307 0.000 1.136 137 R CA 2.087 58.316 56.100 0.216 0.000 0.959 137 R CB -0.531 29.869 30.300 0.166 0.000 0.856 137 R HN 0.813 nan 8.270 nan 0.000 0.437 138 W N 0.746 122.180 121.300 0.224 0.000 2.304 138 W HA -0.333 4.326 4.660 -0.000 0.000 0.315 138 W C 1.902 178.553 176.519 0.221 0.000 1.233 138 W CA 2.138 59.627 57.345 0.240 0.000 1.261 138 W CB -0.963 28.706 29.460 0.348 0.000 1.150 138 W HN 0.233 nan 8.180 nan 0.000 0.494 139 Y N 1.517 121.827 120.300 0.018 0.000 2.200 139 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 139 Y C 2.190 178.004 175.900 -0.143 0.000 1.137 139 Y CA 2.688 60.632 58.100 -0.260 0.000 1.163 139 Y CB -0.962 37.460 38.460 -0.063 0.000 0.988 139 Y HN -0.004 nan 8.280 nan 0.000 0.518 140 N N -0.445 118.336 118.700 0.135 0.000 2.244 140 N HA -0.174 4.565 4.740 -0.002 0.000 0.183 140 N C 1.631 177.107 175.510 -0.057 0.000 1.016 140 N CA 1.460 54.528 53.050 0.030 0.000 0.866 140 N CB -0.113 38.435 38.487 0.101 0.000 0.980 140 N HN 0.366 nan 8.380 nan 0.000 0.430 141 Q N -0.514 119.270 119.800 -0.026 0.000 2.163 141 Q HA 0.062 4.401 4.340 -0.002 0.000 0.198 141 Q C 0.425 176.370 176.000 -0.092 0.000 0.954 141 Q CA 1.098 56.882 55.803 -0.032 0.000 0.851 141 Q CB -0.076 28.684 28.738 0.038 0.000 0.928 141 Q HN 0.455 nan 8.270 nan 0.000 0.459 142 T N -1.695 112.755 114.554 -0.174 0.000 3.504 142 T HA 0.285 4.634 4.350 -0.002 0.000 0.286 142 T C -2.303 172.165 174.700 -0.386 0.000 1.530 142 T CA -1.518 60.458 62.100 -0.206 0.000 1.652 142 T CB 1.302 70.103 68.868 -0.113 0.000 0.895 142 T HN -0.099 nan 8.240 nan 0.000 0.674 143 P HA -0.100 nan 4.420 nan 0.000 0.216 143 P C 1.213 178.218 177.300 -0.491 0.000 1.150 143 P CA 1.103 63.796 63.100 -0.678 0.000 0.837 143 P CB 0.225 31.567 31.700 -0.597 0.000 0.786 144 N N -0.089 118.432 118.700 -0.298 0.000 2.106 144 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 144 N C 2.015 177.414 175.510 -0.185 0.000 1.029 144 N CA 1.043 53.969 53.050 -0.206 0.000 0.848 144 N CB -0.813 37.587 38.487 -0.145 0.000 1.007 144 N HN 0.203 nan 8.380 nan 0.000 0.423 145 R N 0.945 121.347 120.500 -0.163 0.000 2.066 145 R HA 0.006 4.345 4.340 -0.002 0.000 0.232 145 R C 2.024 178.255 176.300 -0.115 0.000 1.131 145 R CA 1.442 57.494 56.100 -0.080 0.000 0.955 145 R CB -0.284 30.024 30.300 0.014 0.000 0.851 145 R HN 0.143 nan 8.270 nan 0.000 0.432 146 A N 1.403 123.990 122.820 -0.389 0.000 1.908 146 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 146 A C 2.068 179.520 177.584 -0.220 0.000 1.181 146 A CA 1.793 53.412 52.037 -0.697 0.000 0.627 146 A CB -0.456 17.676 19.000 -1.446 0.000 0.818 146 A HN 0.400 nan 8.150 nan 0.000 0.445 147 K N -0.794 119.516 120.400 -0.150 0.000 2.103 147 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 147 K C 2.364 178.965 176.600 0.002 0.000 1.048 147 K CA 1.475 57.767 56.287 0.007 0.000 0.930 147 K CB -0.175 32.297 32.500 -0.047 0.000 0.716 147 K HN 0.420 nan 8.250 nan 0.000 0.444 148 R N 0.234 120.694 120.500 -0.066 0.000 2.066 148 R HA -0.095 4.244 4.340 -0.002 0.000 0.232 148 R C 2.307 178.646 176.300 0.064 0.000 1.131 148 R CA 1.291 57.319 56.100 -0.120 0.000 0.955 148 R CB -0.424 29.650 30.300 -0.377 0.000 0.851 148 R HN 0.017 nan 8.270 nan 0.000 0.432 149 V N 1.458 121.479 119.914 0.177 0.000 2.343 149 V HA -0.241 3.879 4.120 -0.002 0.000 0.247 149 V C 2.282 178.503 176.094 0.212 0.000 1.051 149 V CA 1.706 64.143 62.300 0.230 0.000 1.036 149 V CB -0.403 31.667 31.823 0.412 0.000 0.654 149 V HN 0.260 nan 8.190 nan 0.000 0.451 150 I N 0.007 120.773 120.570 0.326 0.000 2.163 150 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 150 I C 2.555 178.811 176.117 0.232 0.000 1.085 150 I CA 1.971 63.492 61.300 0.368 0.000 1.347 150 I CB -0.607 37.576 38.000 0.305 0.000 1.044 150 I HN 0.293 nan 8.210 nan 0.000 0.408 151 T N -0.156 114.475 114.554 0.129 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.002 0.000 0.268 151 T C 1.870 176.579 174.700 0.015 0.000 1.044 151 T CA 1.911 64.051 62.100 0.067 0.000 1.139 151 T CB -0.314 68.572 68.868 0.029 0.000 0.867 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 T N 1.480 116.022 114.554 -0.020 0.000 2.746 152 T HA -0.014 4.335 4.350 -0.002 0.000 0.267 152 T C 1.585 176.135 174.700 -0.250 0.000 1.039 152 T CA 1.066 63.056 62.100 -0.183 0.000 1.142 152 T CB -0.533 68.185 68.868 -0.250 0.000 0.866 152 T HN 0.404 nan 8.240 nan 0.000 0.444 153 F N 0.922 120.812 119.950 -0.100 0.000 2.186 153 F HA -0.005 4.522 4.527 -0.001 0.000 0.299 153 F C 2.808 178.499 175.800 -0.182 0.000 1.090 153 F CA 0.820 58.742 58.000 -0.129 0.000 1.307 153 F CB -0.102 38.921 39.000 0.039 0.000 1.019 153 F HN -0.040 nan 8.300 nan 0.000 0.489 154 R N 0.191 120.763 120.500 0.119 0.000 2.066 154 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 154 R C 2.297 178.538 176.300 -0.098 0.000 1.131 154 R CA 2.049 58.203 56.100 0.090 0.000 0.955 154 R CB -0.432 29.938 30.300 0.117 0.000 0.851 154 R HN 0.356 nan 8.270 nan 0.000 0.432 155 T N -4.285 110.186 114.554 -0.139 0.000 3.031 155 T HA 0.170 4.519 4.350 -0.002 0.000 0.254 155 T C 1.356 175.879 174.700 -0.296 0.000 1.060 155 T CA 0.724 62.720 62.100 -0.174 0.000 1.135 155 T CB 0.480 69.291 68.868 -0.096 0.000 0.896 155 T HN 0.416 nan 8.240 nan 0.000 0.472 156 G N 1.508 110.081 108.800 -0.378 0.000 2.143 156 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.249 156 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.249 156 G C 0.262 174.938 174.900 -0.374 0.000 0.981 156 G CA 0.811 45.650 45.100 -0.435 0.000 0.665 156 G HN 1.268 nan 8.290 nan 0.000 0.528 157 T N -4.347 110.017 114.554 -0.316 0.000 2.888 157 T HA 0.596 4.945 4.350 -0.002 0.000 0.288 157 T C 0.317 174.865 174.700 -0.253 0.000 1.063 157 T CA -0.450 61.501 62.100 -0.248 0.000 1.010 157 T CB 1.386 70.208 68.868 -0.077 0.000 1.214 157 T HN 0.330 nan 8.240 nan 0.000 0.533 158 W N 0.368 121.669 121.300 0.000 0.000 3.325 158 W HA 0.262 4.922 4.660 -0.001 0.000 0.370 158 W C 0.882 177.463 176.519 0.103 0.000 1.169 158 W CA -0.589 56.794 57.345 0.063 0.000 1.874 158 W CB 0.073 29.548 29.460 0.024 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 1.021 121.550 120.400 0.215 0.000 2.116 159 D HA -0.242 4.397 4.640 -0.002 0.000 0.193 159 D C 2.254 178.624 176.300 0.117 0.000 0.998 159 D CA 1.934 56.017 54.000 0.138 0.000 0.836 159 D CB -0.694 40.144 40.800 0.063 0.000 0.951 159 D HN 0.180 nan 8.370 nan 0.000 0.449 160 A N -0.542 122.332 122.820 0.091 0.000 2.125 160 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 160 A C 1.352 178.804 177.584 -0.221 0.000 1.156 160 A CA 0.989 52.979 52.037 -0.079 0.000 0.671 160 A CB -0.655 18.252 19.000 -0.156 0.000 0.794 160 A HN 0.328 nan 8.150 nan 0.000 0.459 161 Y N -0.809 119.560 120.300 0.115 0.000 2.467 161 Y HA 0.274 4.823 4.550 -0.002 0.000 0.250 161 Y C 0.935 176.867 175.900 0.052 0.000 1.155 161 Y CA -0.033 58.123 58.100 0.095 0.000 1.249 161 Y CB 0.377 38.925 38.460 0.146 0.000 1.146 161 Y HN 0.126 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.346 56.287 0.098 0.000 0.838 162 K CB 0.000 32.559 32.500 0.099 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543