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 1pqf_1_A DATA FIRST_RESID -3 DATA SEQUENCE PRGSMIRTML QGKLHRVKVT HADLHYESSC AIDQDFLDAA GILENEAIDI DATA SEQUENCE WNVTNGKRFS TYAIAAERGS RIISVNGAAA HXASVGDIVI IASFVTMPDE DATA SEQUENCE EARTWRPNVA YFEGDNEMKR TAKAIPV 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 -3 P HA 0.000 nan 4.420 nan 0.000 0.216 -3 P C 0.000 177.300 177.300 0.000 0.000 1.155 -3 P CA 0.000 63.101 63.100 0.002 0.000 0.800 -3 P CB 0.000 31.702 31.700 0.003 0.000 0.726 -2 R N 0.651 121.151 120.500 -0.000 0.000 2.583 -2 R HA 0.483 4.823 4.340 0.000 0.000 0.274 -2 R C 1.284 177.583 176.300 -0.002 0.000 0.998 -2 R CA 0.988 57.087 56.100 -0.001 0.000 1.081 -2 R CB -1.058 29.241 30.300 -0.001 0.000 0.940 -2 R HN 1.658 nan 8.270 nan 0.000 0.413 -1 G N 0.951 109.749 108.800 -0.003 0.000 2.147 -1 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 -1 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 -1 G C 0.445 175.343 174.900 -0.003 0.000 1.005 -1 G CA 0.488 45.586 45.100 -0.003 0.000 0.713 -1 G HN 1.125 nan 8.290 nan 0.000 0.515 0 S N 0.123 115.821 115.700 -0.003 0.000 2.585 0 S HA 0.545 5.016 4.470 0.000 0.000 0.273 0 S C 0.782 175.379 174.600 -0.004 0.000 1.339 0 S CA -0.192 58.007 58.200 -0.002 0.000 1.028 0 S CB 0.868 64.067 63.200 -0.001 0.000 0.906 0 S HN 0.501 nan 8.310 nan 0.000 0.528 1 M N 4.576 124.175 119.600 -0.002 0.000 2.188 1 M HA 0.256 4.736 4.480 0.000 0.000 0.354 1 M C -1.423 174.874 176.300 -0.005 0.000 1.342 1 M CA -0.027 55.272 55.300 -0.002 0.000 1.117 1 M CB -0.131 32.469 32.600 0.001 0.000 1.670 1 M HN 0.370 nan 8.290 nan 0.000 0.466 2 I N 6.220 126.785 120.570 -0.009 0.000 2.354 2 I HA 0.436 4.606 4.170 0.000 0.000 0.292 2 I C 0.197 176.306 176.117 -0.014 0.000 0.989 2 I CA -0.477 60.813 61.300 -0.016 0.000 1.188 2 I CB 1.091 39.079 38.000 -0.020 0.000 1.342 2 I HN 0.673 nan 8.210 nan 0.000 0.457 3 R N 3.687 124.177 120.500 -0.016 0.000 2.486 3 R HA 0.488 4.828 4.340 0.000 0.000 0.286 3 R C -0.404 175.889 176.300 -0.012 0.000 0.999 3 R CA -0.551 55.545 56.100 -0.007 0.000 0.993 3 R CB 1.238 31.540 30.300 0.003 0.000 1.084 3 R HN 0.463 nan 8.270 nan 0.000 0.487 4 T N 3.838 118.399 114.554 0.012 0.000 2.743 4 T HA 0.421 4.771 4.350 0.000 0.000 0.292 4 T C 0.089 174.863 174.700 0.123 0.000 0.972 4 T CA -0.459 61.667 62.100 0.043 0.000 0.967 4 T CB 0.538 69.412 68.868 0.011 0.000 0.926 4 T HN 0.114 nan 8.240 nan 0.000 0.459 5 M N 3.026 122.707 119.600 0.134 0.000 2.465 5 M HA 0.418 4.899 4.480 0.000 0.000 0.316 5 M C -0.389 176.021 176.300 0.184 0.000 1.121 5 M CA -1.596 53.793 55.300 0.147 0.000 0.934 5 M CB 1.586 34.144 32.600 -0.070 0.000 1.692 5 M HN 0.429 nan 8.290 nan 0.000 0.444 6 L N 3.658 124.961 121.223 0.132 0.000 2.654 6 L HA -0.037 4.303 4.340 0.000 0.000 0.271 6 L C 1.440 178.333 176.870 0.038 0.000 1.169 6 L CA 0.874 55.533 54.840 -0.303 0.000 0.947 6 L CB 0.142 42.087 42.059 -0.191 0.000 1.232 6 L HN 0.750 nan 8.230 nan 0.000 0.486 7 Q N 4.015 123.763 119.800 -0.087 0.000 2.096 7 Q HA 0.175 4.515 4.340 0.000 0.000 0.197 7 Q C 0.434 176.570 176.000 0.228 0.000 0.964 7 Q CA 1.116 57.035 55.803 0.194 0.000 0.838 7 Q CB 0.397 29.150 28.738 0.025 0.000 0.906 7 Q HN 0.858 nan 8.270 nan 0.000 0.444 8 G N 0.147 108.936 108.800 -0.019 0.000 2.387 8 G HA2 0.431 4.391 3.960 0.000 0.000 0.294 8 G HA3 0.431 4.391 3.960 0.000 0.000 0.294 8 G C -1.911 172.908 174.900 -0.134 0.000 1.509 8 G CA -0.353 44.721 45.100 -0.043 0.000 0.806 8 G HN 0.172 nan 8.290 nan 0.000 0.546 9 K N -0.349 119.969 120.400 -0.135 0.000 2.562 9 K HA 0.572 4.893 4.320 0.000 0.000 0.267 9 K C -1.476 175.041 176.600 -0.139 0.000 0.938 9 K CA -1.074 55.102 56.287 -0.184 0.000 0.840 9 K CB 1.632 33.938 32.500 -0.324 0.000 1.390 9 K HN 0.446 nan 8.250 nan 0.000 0.428 10 L N 4.380 125.558 121.223 -0.074 0.000 2.283 10 L HA 0.288 4.628 4.340 0.000 0.000 0.287 10 L C 0.579 177.419 176.870 -0.050 0.000 1.073 10 L CA -0.824 54.048 54.840 0.054 0.000 0.822 10 L CB 0.167 42.234 42.059 0.013 0.000 1.186 10 L HN 0.557 nan 8.230 nan 0.000 0.436 11 H N 3.512 122.541 119.070 -0.068 0.000 2.730 11 H HA 0.123 4.679 4.556 0.000 0.000 0.376 11 H C 0.219 175.567 175.328 0.033 0.000 1.299 11 H CA -0.334 55.648 56.048 -0.110 0.000 1.447 11 H CB 0.605 30.174 29.762 -0.322 0.000 1.493 11 H HN 0.418 nan 8.280 nan 0.000 0.619 12 R N 0.945 121.531 120.500 0.142 0.000 4.368 12 R HA -0.081 4.259 4.340 0.000 0.000 0.192 12 R C -0.326 176.010 176.300 0.061 0.000 0.393 12 R CA 0.140 56.287 56.100 0.078 0.000 0.925 12 R CB -0.602 29.752 30.300 0.090 0.000 0.967 12 R HN 0.151 nan 8.270 nan 0.000 0.277 13 V N 2.813 122.671 119.914 -0.093 0.000 2.815 13 V HA 0.323 4.443 4.120 0.000 0.000 0.314 13 V C -0.270 175.730 176.094 -0.157 0.000 1.064 13 V CA -0.992 61.131 62.300 -0.295 0.000 0.952 13 V CB 2.130 33.467 31.823 -0.810 0.000 1.020 13 V HN 0.588 nan 8.190 nan 0.000 0.439 14 K N 3.532 123.852 120.400 -0.132 0.000 2.201 14 K HA 0.544 4.864 4.320 0.000 0.000 0.278 14 K C -0.950 175.619 176.600 -0.053 0.000 1.027 14 K CA -0.538 55.713 56.287 -0.059 0.000 0.909 14 K CB 1.544 34.026 32.500 -0.030 0.000 1.062 14 K HN 0.576 nan 8.250 nan 0.000 0.465 15 V N 4.223 124.121 119.914 -0.027 0.000 2.529 15 V HA -0.038 4.082 4.120 0.000 0.000 0.292 15 V C 1.466 177.525 176.094 -0.059 0.000 1.028 15 V CA 0.416 62.706 62.300 -0.016 0.000 1.074 15 V CB 0.863 32.694 31.823 0.013 0.000 0.958 15 V HN 1.073 nan 8.190 nan 0.000 0.481 16 T N 0.956 115.459 114.554 -0.084 0.000 3.015 16 T HA 0.196 4.547 4.350 0.000 0.000 0.250 16 T C 0.381 174.697 174.700 -0.641 0.000 1.057 16 T CA 0.282 62.202 62.100 -0.299 0.000 1.066 16 T CB 0.021 68.747 68.868 -0.237 0.000 0.959 16 T HN 0.727 nan 8.240 nan 0.000 0.488 17 H N -0.021 119.039 119.070 -0.015 0.000 3.046 17 H HA 0.711 5.267 4.556 0.000 0.000 0.363 17 H C -1.196 174.116 175.328 -0.026 0.000 1.203 17 H CA -0.608 55.423 56.048 -0.028 0.000 1.169 17 H CB 2.028 31.759 29.762 -0.051 0.000 1.851 17 H HN 0.356 nan 8.280 nan 0.000 0.546 18 A N 2.156 125.024 122.820 0.079 0.000 2.530 18 A HA 0.454 4.775 4.320 0.000 0.000 0.279 18 A C -1.576 176.005 177.584 -0.005 0.000 1.109 18 A CA -0.522 51.529 52.037 0.022 0.000 0.763 18 A CB 0.744 19.744 19.000 0.000 0.000 1.257 18 A HN 0.696 nan 8.150 nan 0.000 0.424 19 D N 2.272 122.661 120.400 -0.020 0.000 2.473 19 D HA 0.491 5.131 4.640 0.000 0.000 0.253 19 D C 1.028 177.274 176.300 -0.090 0.000 1.233 19 D CA 0.078 54.059 54.000 -0.031 0.000 0.908 19 D CB 1.331 42.142 40.800 0.019 0.000 1.170 19 D HN 0.706 nan 8.370 nan 0.000 0.558 20 L N 3.332 124.409 121.223 -0.245 0.000 2.349 20 L HA -0.059 4.282 4.340 0.000 0.000 0.220 20 L C 1.643 178.343 176.870 -0.283 0.000 1.130 20 L CA 1.686 56.309 54.840 -0.362 0.000 0.791 20 L CB -1.242 40.520 42.059 -0.495 0.000 0.918 20 L HN 0.644 nan 8.230 nan 0.000 0.444 21 H N -3.299 115.782 119.070 0.019 0.000 2.551 21 H HA 0.248 4.804 4.556 0.000 0.000 0.271 21 H C -0.032 175.353 175.328 0.095 0.000 0.984 21 H CA -0.510 55.562 56.048 0.040 0.000 1.164 21 H CB 0.212 30.000 29.762 0.044 0.000 1.437 21 H HN 0.694 nan 8.280 nan 0.000 0.550 22 Y N 2.293 122.622 120.300 0.048 0.000 2.458 22 Y HA 0.168 4.718 4.550 0.000 0.000 0.322 22 Y C 0.707 176.604 175.900 -0.005 0.000 1.259 22 Y CA -1.392 56.719 58.100 0.018 0.000 1.302 22 Y CB 0.880 39.337 38.460 -0.004 0.000 1.314 22 Y HN 0.125 nan 8.280 nan 0.000 0.509 23 E N 0.911 120.951 120.200 -0.267 0.000 2.392 23 E HA 0.143 4.493 4.350 0.000 0.000 0.264 23 E C -0.889 175.689 176.600 -0.036 0.000 1.024 23 E CA -0.340 55.971 56.400 -0.148 0.000 0.903 23 E CB 0.538 30.116 29.700 -0.203 0.000 0.963 23 E HN 0.481 nan 8.360 nan 0.000 0.432 24 S N 2.460 118.141 115.700 -0.032 0.000 2.466 24 S HA 0.229 4.699 4.470 0.000 0.000 0.286 24 S C -0.534 173.971 174.600 -0.158 0.000 1.221 24 S CA 0.202 58.370 58.200 -0.053 0.000 1.091 24 S CB -0.335 62.851 63.200 -0.023 0.000 0.956 24 S HN 0.639 nan 8.310 nan 0.000 0.501 25 S N 1.290 116.862 115.700 -0.213 0.000 2.656 25 S HA 0.400 4.870 4.470 0.000 0.000 0.265 25 S C -1.225 173.269 174.600 -0.178 0.000 1.110 25 S CA -1.037 56.885 58.200 -0.463 0.000 0.821 25 S CB 0.707 63.530 63.200 -0.627 0.000 1.099 25 S HN 0.688 nan 8.310 nan 0.000 0.471 26 C N 2.025 121.230 119.300 -0.159 0.000 2.319 26 C HA 0.879 5.339 4.460 0.000 0.000 0.323 26 C C 0.460 175.437 174.990 -0.022 0.000 1.277 26 C CA 0.461 59.460 59.018 -0.031 0.000 1.517 26 C CB -0.408 27.340 27.740 0.014 0.000 2.206 26 C HN 1.316 nan 8.230 nan 0.000 0.486 27 A N 6.754 129.576 122.820 0.004 0.000 2.290 27 A HA 0.845 5.165 4.320 0.000 0.000 0.310 27 A C -0.709 176.879 177.584 0.008 0.000 1.202 27 A CA -0.358 51.683 52.037 0.007 0.000 0.837 27 A CB 0.330 19.324 19.000 -0.009 0.000 1.139 27 A HN 0.891 nan 8.150 nan 0.000 0.509 28 I N 1.745 122.319 120.570 0.006 0.000 2.569 28 I HA 0.183 4.353 4.170 0.000 0.000 0.290 28 I C -0.605 175.467 176.117 -0.075 0.000 1.088 28 I CA -0.859 60.450 61.300 0.015 0.000 1.047 28 I CB 2.054 40.100 38.000 0.077 0.000 1.237 28 I HN 0.669 nan 8.210 nan 0.000 0.421 29 D N 4.636 124.882 120.400 -0.256 0.000 2.658 29 D HA -0.150 4.490 4.640 0.000 0.000 0.230 29 D C 0.967 177.097 176.300 -0.283 0.000 1.118 29 D CA 0.708 54.433 54.000 -0.457 0.000 0.848 29 D CB 1.131 41.237 40.800 -1.157 0.000 1.160 29 D HN 0.558 nan 8.370 nan 0.000 0.497 30 Q N 3.051 122.760 119.800 -0.152 0.000 2.197 30 Q HA -0.192 4.148 4.340 0.000 0.000 0.207 30 Q C 0.979 176.976 176.000 -0.006 0.000 0.984 30 Q CA 1.849 57.624 55.803 -0.047 0.000 0.869 30 Q CB 0.024 28.745 28.738 -0.029 0.000 0.906 30 Q HN 0.517 nan 8.270 nan 0.000 0.426 31 D N -0.831 119.541 120.400 -0.048 0.000 2.123 31 D HA -0.160 4.480 4.640 0.000 0.000 0.196 31 D C 1.437 177.902 176.300 0.275 0.000 0.992 31 D CA 1.032 55.079 54.000 0.078 0.000 0.833 31 D CB -0.217 40.628 40.800 0.075 0.000 0.954 31 D HN 0.295 nan 8.370 nan 0.000 0.455 32 F N 0.754 120.777 119.950 0.122 0.000 2.146 32 F HA 0.012 4.539 4.527 0.000 0.000 0.298 32 F C 2.490 178.363 175.800 0.121 0.000 1.096 32 F CA 0.139 58.248 58.000 0.182 0.000 1.275 32 F CB -1.278 37.844 39.000 0.203 0.000 1.008 32 F HN -0.044 nan 8.300 nan 0.000 0.480 33 L N -0.179 121.201 121.223 0.261 0.000 2.012 33 L HA -0.257 4.084 4.340 0.000 0.000 0.210 33 L C 2.227 179.174 176.870 0.129 0.000 1.073 33 L CA 1.524 56.458 54.840 0.156 0.000 0.748 33 L CB -0.768 41.350 42.059 0.099 0.000 0.891 33 L HN 0.048 nan 8.230 nan 0.000 0.431 34 D N 0.223 120.695 120.400 0.120 0.000 2.104 34 D HA -0.188 4.453 4.640 0.000 0.000 0.194 34 D C 2.209 178.566 176.300 0.094 0.000 0.994 34 D CA 1.662 55.718 54.000 0.094 0.000 0.830 34 D CB -0.102 40.747 40.800 0.082 0.000 0.959 34 D HN 0.340 nan 8.370 nan 0.000 0.452 35 A N 0.592 123.485 122.820 0.121 0.000 1.930 35 A HA 0.047 4.367 4.320 0.000 0.000 0.217 35 A C 2.141 179.764 177.584 0.066 0.000 1.175 35 A CA 1.886 53.975 52.037 0.087 0.000 0.627 35 A CB -0.405 18.650 19.000 0.093 0.000 0.815 35 A HN 0.233 nan 8.150 nan 0.000 0.443 36 A N -1.769 121.105 122.820 0.091 0.000 2.251 36 A HA 0.427 4.747 4.320 0.000 0.000 0.209 36 A C 1.731 179.353 177.584 0.064 0.000 1.187 36 A CA 1.088 53.162 52.037 0.061 0.000 0.823 36 A CB -0.920 18.119 19.000 0.066 0.000 0.846 36 A HN 1.832 nan 8.150 nan 0.000 0.486 37 G N -0.410 108.436 108.800 0.078 0.000 2.179 37 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 37 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 37 G C 0.105 175.052 174.900 0.078 0.000 1.010 37 G CA 0.558 45.709 45.100 0.085 0.000 0.736 37 G HN 0.502 nan 8.290 nan 0.000 0.513 38 I N 0.382 120.996 120.570 0.074 0.000 2.472 38 I HA 0.434 4.604 4.170 0.000 0.000 0.290 38 I C 0.929 177.088 176.117 0.070 0.000 1.016 38 I CA -0.709 60.631 61.300 0.067 0.000 1.348 38 I CB 1.084 39.124 38.000 0.067 0.000 1.417 38 I HN -0.041 nan 8.210 nan 0.000 0.521 39 L N 4.538 125.801 121.223 0.067 0.000 2.334 39 L HA 0.403 4.743 4.340 0.000 0.000 0.272 39 L C 0.209 177.125 176.870 0.077 0.000 1.020 39 L CA -0.811 54.068 54.840 0.064 0.000 0.812 39 L CB 1.395 43.485 42.059 0.053 0.000 1.264 39 L HN 0.552 nan 8.230 nan 0.000 0.439 40 E N 1.995 122.240 120.200 0.074 0.000 2.452 40 E HA -0.064 4.286 4.350 0.000 0.000 0.261 40 E C 0.093 176.752 176.600 0.099 0.000 0.987 40 E CA 0.323 56.779 56.400 0.095 0.000 0.926 40 E CB 0.217 29.965 29.700 0.079 0.000 0.934 40 E HN 0.636 nan 8.360 nan 0.000 0.452 41 N N 1.592 120.389 118.700 0.161 0.000 2.965 41 N HA -0.236 4.504 4.740 0.000 0.000 0.232 41 N C -0.694 174.876 175.510 0.100 0.000 0.913 41 N CA 1.242 54.363 53.050 0.117 0.000 0.981 41 N CB -1.104 37.379 38.487 -0.007 0.000 1.077 41 N HN 0.733 nan 8.380 nan 0.000 0.589 42 E N 0.934 121.208 120.200 0.123 0.000 2.338 42 E HA 0.454 4.805 4.350 0.000 0.000 0.272 42 E C 0.282 176.971 176.600 0.148 0.000 1.029 42 E CA -0.069 56.392 56.400 0.103 0.000 0.872 42 E CB 0.626 30.375 29.700 0.082 0.000 1.015 42 E HN 0.288 nan 8.360 nan 0.000 0.417 43 A N 5.203 128.097 122.820 0.124 0.000 2.520 43 A HA 0.309 4.629 4.320 0.000 0.000 0.245 43 A C 0.111 177.767 177.584 0.120 0.000 1.072 43 A CA 0.064 52.183 52.037 0.136 0.000 0.761 43 A CB -0.343 18.718 19.000 0.102 0.000 1.004 43 A HN 0.609 nan 8.150 nan 0.000 0.499 44 I N -0.854 119.780 120.570 0.107 0.000 2.730 44 I HA 0.604 4.774 4.170 0.000 0.000 0.298 44 I C -1.408 174.728 176.117 0.032 0.000 1.089 44 I CA -1.076 60.267 61.300 0.072 0.000 1.041 44 I CB 2.470 40.493 38.000 0.038 0.000 1.235 44 I HN 0.291 nan 8.210 nan 0.000 0.423 45 D N 5.778 126.205 120.400 0.045 0.000 2.193 45 D HA 0.603 5.243 4.640 0.000 0.000 0.244 45 D C -0.518 175.714 176.300 -0.114 0.000 1.064 45 D CA 0.043 54.029 54.000 -0.022 0.000 0.845 45 D CB 2.616 43.482 40.800 0.110 0.000 1.148 45 D HN 0.454 nan 8.370 nan 0.000 0.464 46 I N 1.724 122.076 120.570 -0.364 0.000 2.406 46 I HA 0.276 4.446 4.170 0.000 0.000 0.290 46 I C -0.644 175.292 176.117 -0.302 0.000 0.999 46 I CA -0.899 60.135 61.300 -0.443 0.000 1.124 46 I CB 2.176 39.641 38.000 -0.893 0.000 1.289 46 I HN 0.164 nan 8.210 nan 0.000 0.441 47 W N 7.207 128.383 121.300 -0.207 0.000 2.417 47 W HA 0.317 4.977 4.660 0.000 0.000 0.315 47 W C -0.637 175.863 176.519 -0.031 0.000 1.045 47 W CA -0.757 56.535 57.345 -0.088 0.000 1.221 47 W CB 1.395 30.828 29.460 -0.044 0.000 1.309 47 W HN 0.423 nan 8.180 nan 0.000 0.453 48 N N 4.661 123.611 118.700 0.418 0.000 2.437 48 N HA 0.076 4.816 4.740 0.000 0.000 0.243 48 N C 0.664 176.402 175.510 0.380 0.000 1.041 48 N CA 0.098 53.342 53.050 0.323 0.000 0.940 48 N CB 1.370 40.022 38.487 0.274 0.000 1.133 48 N HN 0.251 nan 8.380 nan 0.000 0.506 49 V N 3.174 123.230 119.914 0.237 0.000 2.427 49 V HA -0.175 3.945 4.120 0.000 0.000 0.248 49 V C 2.074 178.243 176.094 0.126 0.000 1.051 49 V CA 1.716 64.098 62.300 0.136 0.000 1.048 49 V CB -0.706 31.125 31.823 0.014 0.000 0.666 49 V HN 0.632 nan 8.190 nan 0.000 0.456 50 T N 1.886 116.505 114.554 0.110 0.000 2.708 50 T HA -0.152 4.198 4.350 0.000 0.000 0.266 50 T C 1.536 176.292 174.700 0.093 0.000 1.037 50 T CA 1.975 64.126 62.100 0.084 0.000 1.146 50 T CB -0.347 68.562 68.868 0.068 0.000 0.865 50 T HN 0.754 nan 8.240 nan 0.000 0.435 51 N N -0.002 118.767 118.700 0.114 0.000 2.184 51 N HA 0.260 5.000 4.740 0.000 0.000 0.206 51 N C 1.239 176.821 175.510 0.120 0.000 1.151 51 N CA 0.732 53.841 53.050 0.099 0.000 0.878 51 N CB -0.014 38.519 38.487 0.076 0.000 1.014 51 N HN 0.426 nan 8.380 nan 0.000 0.512 52 G N 0.161 109.075 108.800 0.189 0.000 2.184 52 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 52 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 52 G C -0.303 174.645 174.900 0.079 0.000 0.975 52 G CA 0.435 45.668 45.100 0.222 0.000 0.642 52 G HN 0.485 nan 8.290 nan 0.000 0.536 53 K N 0.425 120.872 120.400 0.079 0.000 2.270 53 K HA 0.545 4.866 4.320 0.000 0.000 0.276 53 K C 0.519 177.101 176.600 -0.030 0.000 1.023 53 K CA -0.113 56.193 56.287 0.032 0.000 0.955 53 K CB 0.676 33.236 32.500 0.100 0.000 0.975 53 K HN 0.320 nan 8.250 nan 0.000 0.471 54 R N 2.646 123.062 120.500 -0.139 0.000 2.534 54 R HA 0.491 4.831 4.340 0.000 0.000 0.301 54 R C -0.878 175.442 176.300 0.033 0.000 0.961 54 R CA -0.758 55.191 56.100 -0.253 0.000 0.871 54 R CB 0.972 30.894 30.300 -0.630 0.000 1.170 54 R HN 0.549 nan 8.270 nan 0.000 0.446 55 F N -1.955 117.932 119.950 -0.106 0.000 2.686 55 F HA 0.667 5.194 4.527 0.000 0.000 0.311 55 F C -1.103 174.685 175.800 -0.019 0.000 1.128 55 F CA -1.075 56.891 58.000 -0.057 0.000 0.946 55 F CB 1.645 40.624 39.000 -0.036 0.000 1.336 55 F HN 0.216 nan 8.300 nan 0.000 0.457 56 S N 0.603 116.376 115.700 0.121 0.000 2.503 56 S HA 0.795 5.265 4.470 0.000 0.000 0.301 56 S C -0.508 174.196 174.600 0.173 0.000 1.087 56 S CA -0.255 57.978 58.200 0.056 0.000 1.042 56 S CB 1.948 65.181 63.200 0.055 0.000 1.043 56 S HN 1.025 nan 8.310 nan 0.000 0.489 57 T N 1.112 115.741 114.554 0.124 0.000 2.606 57 T HA 0.670 5.021 4.350 0.000 0.000 0.280 57 T C -2.110 172.697 174.700 0.177 0.000 1.074 57 T CA -0.480 61.711 62.100 0.151 0.000 1.140 57 T CB 0.120 69.065 68.868 0.127 0.000 1.631 57 T HN 0.620 nan 8.240 nan 0.000 0.464 58 Y N -0.157 120.187 120.300 0.073 0.000 2.581 58 Y HA 0.896 5.447 4.550 0.000 0.000 0.345 58 Y C -0.513 175.423 175.900 0.061 0.000 1.036 58 Y CA -1.483 56.651 58.100 0.056 0.000 1.042 58 Y CB 1.031 39.517 38.460 0.044 0.000 1.289 58 Y HN 0.716 nan 8.280 nan 0.000 0.471 59 A N 3.233 126.148 122.820 0.159 0.000 2.331 59 A HA 0.723 5.043 4.320 0.000 0.000 0.283 59 A C -0.428 177.239 177.584 0.139 0.000 1.142 59 A CA -0.551 51.536 52.037 0.083 0.000 0.812 59 A CB -0.156 18.901 19.000 0.094 0.000 1.074 59 A HN 0.992 nan 8.150 nan 0.000 0.497 60 I N -0.886 119.726 120.570 0.069 0.000 2.785 60 I HA 0.834 5.004 4.170 0.000 0.000 0.302 60 I C 0.064 176.217 176.117 0.060 0.000 1.069 60 I CA -1.153 60.207 61.300 0.099 0.000 1.045 60 I CB 2.254 40.328 38.000 0.124 0.000 1.236 60 I HN 0.618 nan 8.210 nan 0.000 0.429 61 A N 3.711 126.564 122.820 0.056 0.000 2.366 61 A HA 0.787 5.107 4.320 0.000 0.000 0.272 61 A C 0.213 177.798 177.584 0.002 0.000 1.135 61 A CA -0.081 51.971 52.037 0.024 0.000 0.804 61 A CB 0.256 19.270 19.000 0.024 0.000 1.064 61 A HN 1.108 nan 8.150 nan 0.000 0.499 62 A N 2.001 124.799 122.820 -0.036 0.000 2.269 62 A HA 0.727 5.047 4.320 0.000 0.000 0.319 62 A C 0.600 178.136 177.584 -0.080 0.000 1.110 62 A CA 0.130 52.127 52.037 -0.065 0.000 0.847 62 A CB 0.052 18.997 19.000 -0.091 0.000 1.161 62 A HN 1.591 nan 8.150 nan 0.000 0.497 63 E N 0.831 120.984 120.200 -0.079 0.000 2.608 63 E HA 0.116 4.467 4.350 0.000 0.000 0.259 63 E C 0.339 176.880 176.600 -0.098 0.000 0.951 63 E CA 0.342 56.699 56.400 -0.071 0.000 0.945 63 E CB -0.190 29.472 29.700 -0.062 0.000 0.916 63 E HN 0.627 nan 8.360 nan 0.000 0.477 64 R N 0.950 121.403 120.500 -0.078 0.000 2.494 64 R HA 0.216 4.557 4.340 0.000 0.000 0.291 64 R C 1.575 177.826 176.300 -0.083 0.000 0.953 64 R CA 1.775 57.824 56.100 -0.086 0.000 1.098 64 R CB -0.084 30.190 30.300 -0.044 0.000 0.911 64 R HN 1.278 nan 8.270 nan 0.000 0.407 65 G N 1.479 110.212 108.800 -0.111 0.000 2.179 65 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 65 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 65 G C 0.814 175.674 174.900 -0.066 0.000 0.977 65 G CA 0.679 45.740 45.100 -0.065 0.000 0.641 65 G HN 0.702 nan 8.290 nan 0.000 0.533 66 S N -0.029 115.606 115.700 -0.109 0.000 2.428 66 S HA 0.081 4.552 4.470 0.000 0.000 0.230 66 S C 1.513 176.084 174.600 -0.050 0.000 1.014 66 S CA 1.213 59.370 58.200 -0.071 0.000 0.957 66 S CB -0.237 62.912 63.200 -0.084 0.000 0.784 66 S HN 1.044 nan 8.310 nan 0.000 0.499 67 R N -0.100 120.308 120.500 -0.155 0.000 3.875 67 R HA -0.113 4.228 4.340 0.000 0.000 0.321 67 R C -0.765 175.571 176.300 0.060 0.000 1.196 67 R CA 0.863 56.935 56.100 -0.045 0.000 0.868 67 R CB -2.426 28.001 30.300 0.212 0.000 1.333 67 R HN 0.525 nan 8.270 nan 0.000 0.522 68 I N 1.906 122.456 120.570 -0.033 0.000 2.556 68 I HA 0.048 4.218 4.170 0.000 0.000 0.284 68 I C 0.831 176.996 176.117 0.080 0.000 1.114 68 I CA 0.273 61.614 61.300 0.069 0.000 1.418 68 I CB 0.591 38.601 38.000 0.016 0.000 1.394 68 I HN 0.019 nan 8.210 nan 0.000 0.552 69 I N 5.886 126.525 120.570 0.116 0.000 2.466 69 I HA 0.175 4.346 4.170 0.000 0.000 0.279 69 I C -0.185 175.988 176.117 0.092 0.000 1.033 69 I CA -0.038 61.311 61.300 0.081 0.000 1.123 69 I CB 1.192 39.214 38.000 0.037 0.000 1.237 69 I HN 0.409 nan 8.210 nan 0.000 0.460 70 S N 5.842 121.590 115.700 0.080 0.000 2.474 70 S HA 0.611 5.081 4.470 0.000 0.000 0.321 70 S C -0.550 174.083 174.600 0.054 0.000 1.080 70 S CA -0.373 57.876 58.200 0.081 0.000 1.106 70 S CB 1.048 64.258 63.200 0.017 0.000 0.984 70 S HN 0.278 nan 8.310 nan 0.000 0.464 71 V N 6.746 126.696 119.914 0.059 0.000 2.328 71 V HA 0.434 4.554 4.120 0.000 0.000 0.278 71 V C -0.049 176.051 176.094 0.009 0.000 1.021 71 V CA -0.645 61.691 62.300 0.058 0.000 0.838 71 V CB 0.661 32.546 31.823 0.103 0.000 0.999 71 V HN 0.882 nan 8.190 nan 0.000 0.447 72 N N 2.638 121.339 118.700 0.001 0.000 2.457 72 N HA 0.801 5.541 4.740 0.000 0.000 0.290 72 N C 0.695 176.170 175.510 -0.059 0.000 1.232 72 N CA -0.048 53.002 53.050 -0.001 0.000 0.852 72 N CB 1.912 40.463 38.487 0.106 0.000 1.313 72 N HN 0.844 nan 8.380 nan 0.000 0.522 73 G N 0.456 109.214 108.800 -0.071 0.000 2.574 73 G HA2 -0.388 3.572 3.960 0.000 0.000 0.286 73 G HA3 -0.388 3.572 3.960 0.000 0.000 0.286 73 G C 0.962 175.715 174.900 -0.244 0.000 1.212 73 G CA 0.505 45.532 45.100 -0.122 0.000 0.979 73 G HN 0.783 nan 8.290 nan 0.000 0.557 74 A N -0.487 122.212 122.820 -0.203 0.000 1.986 74 A HA 0.208 4.528 4.320 0.000 0.000 0.220 74 A C 2.978 180.386 177.584 -0.292 0.000 1.171 74 A CA 3.595 55.488 52.037 -0.240 0.000 0.640 74 A CB -0.979 17.961 19.000 -0.099 0.000 0.811 74 A HN 2.302 nan 8.150 nan 0.000 0.451 75 A N -0.445 122.216 122.820 -0.264 0.000 2.067 75 A HA 0.271 4.591 4.320 0.000 0.000 0.219 75 A C 2.305 179.686 177.584 -0.339 0.000 1.158 75 A CA 1.516 53.317 52.037 -0.393 0.000 0.661 75 A CB -0.752 18.116 19.000 -0.219 0.000 0.801 75 A HN 1.085 nan 8.150 nan 0.000 0.452 76 A N -0.674 121.987 122.820 -0.264 0.000 2.125 76 A HA -0.028 4.292 4.320 0.000 0.000 0.219 76 A C 1.064 178.561 177.584 -0.146 0.000 1.156 76 A CA 0.729 52.647 52.037 -0.199 0.000 0.671 76 A CB -0.654 18.220 19.000 -0.210 0.000 0.794 76 A HN 0.761 nan 8.150 nan 0.000 0.459 80 S N -0.327 115.390 115.700 0.030 0.000 2.600 80 S HA 0.663 5.133 4.470 0.000 0.000 0.300 80 S C -0.089 174.516 174.600 0.007 0.000 1.087 80 S CA -0.650 57.559 58.200 0.014 0.000 0.965 80 S CB 1.748 64.956 63.200 0.014 0.000 1.089 80 S HN 1.135 nan 8.310 nan 0.000 0.496 81 V N 2.218 122.126 119.914 -0.010 0.000 2.557 81 V HA 0.342 4.463 4.120 0.000 0.000 0.301 81 V C 1.499 177.579 176.094 -0.024 0.000 1.026 81 V CA 1.815 64.093 62.300 -0.036 0.000 1.137 81 V CB -0.171 31.616 31.823 -0.061 0.000 0.917 81 V HN 1.330 nan 8.190 nan 0.000 0.484 82 G N 3.840 112.624 108.800 -0.027 0.000 2.254 82 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 82 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 82 G C -0.017 174.885 174.900 0.003 0.000 1.003 82 G CA 0.004 45.096 45.100 -0.013 0.000 0.622 82 G HN 0.668 nan 8.290 nan 0.000 0.507 83 D N 1.210 121.619 120.400 0.014 0.000 2.423 83 D HA 0.401 5.042 4.640 0.000 0.000 0.238 83 D C 0.845 177.162 176.300 0.029 0.000 1.142 83 D CA 0.121 54.141 54.000 0.033 0.000 0.884 83 D CB 0.667 41.501 40.800 0.056 0.000 1.199 83 D HN 0.146 nan 8.370 nan 0.000 0.438 84 I N 2.335 122.927 120.570 0.037 0.000 2.331 84 I HA 0.188 4.358 4.170 0.000 0.000 0.292 84 I C 0.438 176.581 176.117 0.044 0.000 0.998 84 I CA -0.681 60.634 61.300 0.026 0.000 1.267 84 I CB 0.649 38.664 38.000 0.025 0.000 1.386 84 I HN 0.081 nan 8.210 nan 0.000 0.476 85 V N 5.357 125.284 119.914 0.022 0.000 3.074 85 V HA 0.704 4.824 4.120 0.000 0.000 0.314 85 V C -0.491 175.598 176.094 -0.008 0.000 1.117 85 V CA -0.848 61.474 62.300 0.037 0.000 1.014 85 V CB 2.689 34.539 31.823 0.045 0.000 1.057 85 V HN 0.458 nan 8.190 nan 0.000 0.438 86 I N 2.705 123.279 120.570 0.008 0.000 2.436 86 I HA 0.555 4.725 4.170 0.000 0.000 0.289 86 I C -0.822 175.274 176.117 -0.036 0.000 1.010 86 I CA -0.407 60.870 61.300 -0.039 0.000 1.098 86 I CB 1.903 39.869 38.000 -0.057 0.000 1.266 86 I HN 0.513 nan 8.210 nan 0.000 0.434 87 I N 5.695 126.222 120.570 -0.071 0.000 2.418 87 I HA 0.700 4.871 4.170 0.000 0.000 0.287 87 I C -0.164 175.914 176.117 -0.065 0.000 1.008 87 I CA -0.351 60.913 61.300 -0.060 0.000 1.104 87 I CB 1.808 39.777 38.000 -0.052 0.000 1.264 87 I HN 0.624 nan 8.210 nan 0.000 0.438 88 A N 4.367 127.165 122.820 -0.037 0.000 2.435 88 A HA 0.861 5.182 4.320 0.000 0.000 0.304 88 A C -0.552 177.007 177.584 -0.043 0.000 1.064 88 A CA -0.547 51.438 52.037 -0.088 0.000 0.727 88 A CB 1.938 20.884 19.000 -0.090 0.000 1.284 88 A HN 0.656 nan 8.150 nan 0.000 0.415 89 S N 0.529 116.139 115.700 -0.150 0.000 2.566 89 S HA 0.896 5.366 4.470 0.000 0.000 0.298 89 S C -1.112 173.314 174.600 -0.290 0.000 1.083 89 S CA -0.452 57.711 58.200 -0.061 0.000 0.978 89 S CB 0.903 64.103 63.200 0.000 0.000 1.073 89 S HN 0.521 nan 8.310 nan 0.000 0.491 90 F N 1.139 121.096 119.950 0.013 0.000 2.532 90 F HA 0.686 5.214 4.527 0.000 0.000 0.321 90 F C 0.101 175.878 175.800 -0.039 0.000 1.089 90 F CA -0.717 57.281 58.000 -0.005 0.000 0.926 90 F CB 2.432 41.431 39.000 -0.003 0.000 1.168 90 F HN 0.697 nan 8.300 nan 0.000 0.459 91 V N -1.218 118.725 119.914 0.049 0.000 3.074 91 V HA 0.911 5.031 4.120 0.000 0.000 0.314 91 V C -0.491 175.557 176.094 -0.077 0.000 1.117 91 V CA -0.898 61.368 62.300 -0.057 0.000 1.014 91 V CB 1.521 33.233 31.823 -0.185 0.000 1.057 91 V HN 0.810 nan 8.190 nan 0.000 0.438 92 T N 0.909 115.410 114.554 -0.088 0.000 2.918 92 T HA 0.869 5.219 4.350 0.000 0.000 0.286 92 T C -0.461 174.161 174.700 -0.130 0.000 1.026 92 T CA -0.559 61.490 62.100 -0.086 0.000 1.031 92 T CB 1.608 70.448 68.868 -0.046 0.000 1.046 92 T HN 1.741 nan 8.240 nan 0.000 0.479 93 M N -0.447 119.083 119.600 -0.116 0.000 2.694 93 M HA 0.575 5.056 4.480 0.000 0.000 0.276 93 M C -3.349 172.912 176.300 -0.065 0.000 1.167 93 M CA -2.069 53.162 55.300 -0.114 0.000 0.849 93 M CB 1.579 34.061 32.600 -0.197 0.000 1.705 93 M HN 0.278 nan 8.290 nan 0.000 0.504 94 P HA 0.126 nan 4.420 nan 0.000 0.270 94 P C -0.369 176.927 177.300 -0.007 0.000 1.223 94 P CA 0.192 63.280 63.100 -0.019 0.000 0.785 94 P CB 0.465 32.158 31.700 -0.011 0.000 0.923 95 D N 0.664 121.067 120.400 0.004 0.000 2.116 95 D HA -0.239 4.401 4.640 0.000 0.000 0.193 95 D C 1.685 178.002 176.300 0.029 0.000 0.998 95 D CA 1.607 55.617 54.000 0.016 0.000 0.836 95 D CB -0.159 40.651 40.800 0.016 0.000 0.951 95 D HN 0.560 nan 8.370 nan 0.000 0.449 96 E N -0.125 120.091 120.200 0.027 0.000 2.077 96 E HA -0.239 4.112 4.350 0.000 0.000 0.193 96 E C 2.002 178.634 176.600 0.053 0.000 0.989 96 E CA 1.027 57.449 56.400 0.036 0.000 0.800 96 E CB -0.090 29.628 29.700 0.029 0.000 0.746 96 E HN 0.404 nan 8.360 nan 0.000 0.452 97 E N -0.232 119.997 120.200 0.049 0.000 2.077 97 E HA -0.195 4.155 4.350 0.000 0.000 0.193 97 E C 1.912 178.583 176.600 0.119 0.000 0.989 97 E CA 0.958 57.404 56.400 0.077 0.000 0.800 97 E CB -0.131 29.592 29.700 0.037 0.000 0.746 97 E HN 0.327 nan 8.360 nan 0.000 0.452 98 A N 1.088 123.952 122.820 0.074 0.000 1.972 98 A HA -0.161 4.159 4.320 0.000 0.000 0.219 98 A C 2.085 179.762 177.584 0.155 0.000 1.169 98 A CA 1.263 53.364 52.037 0.106 0.000 0.635 98 A CB -0.422 18.607 19.000 0.049 0.000 0.810 98 A HN 0.169 nan 8.150 nan 0.000 0.446 99 R N -0.682 119.884 120.500 0.109 0.000 2.237 99 R HA -0.061 4.279 4.340 0.000 0.000 0.219 99 R C 1.308 177.670 176.300 0.103 0.000 1.080 99 R CA 1.523 57.679 56.100 0.094 0.000 0.995 99 R CB -0.195 30.143 30.300 0.064 0.000 0.875 99 R HN 0.715 nan 8.270 nan 0.000 0.462 100 T N -3.960 110.672 114.554 0.131 0.000 3.084 100 T HA 0.046 4.396 4.350 0.000 0.000 0.270 100 T C 0.096 174.881 174.700 0.142 0.000 1.008 100 T CA -0.649 61.515 62.100 0.108 0.000 0.900 100 T CB 0.008 68.925 68.868 0.082 0.000 1.084 100 T HN 0.242 nan 8.240 nan 0.000 0.538 101 W N 2.793 124.100 121.300 0.012 0.000 2.210 101 W HA 0.513 5.174 4.660 0.000 0.000 0.330 101 W C -0.377 176.147 176.519 0.007 0.000 1.334 101 W CA -0.541 56.809 57.345 0.009 0.000 1.227 101 W CB 0.407 29.873 29.460 0.011 0.000 1.178 101 W HN 0.332 nan 8.180 nan 0.000 0.560 102 R N 6.627 126.475 120.500 -1.086 0.000 2.409 102 R HA 0.455 4.795 4.340 0.000 0.000 0.313 102 R C -2.861 172.674 176.300 -1.276 0.000 0.953 102 R CA -1.569 54.011 56.100 -0.867 0.000 0.849 102 R CB 0.493 30.497 30.300 -0.494 0.000 1.171 102 R HN 0.394 nan 8.270 nan 0.000 0.458 103 P HA 0.160 nan 4.420 nan 0.000 0.272 103 P C -0.880 176.278 177.300 -0.238 0.000 1.223 103 P CA -0.555 62.356 63.100 -0.316 0.000 0.784 103 P CB 0.677 32.346 31.700 -0.051 0.000 0.923 104 N N 1.098 119.739 118.700 -0.099 0.000 2.420 104 N HA 0.268 5.009 4.740 0.000 0.000 0.249 104 N C -0.568 174.917 175.510 -0.042 0.000 1.033 104 N CA -0.147 52.866 53.050 -0.061 0.000 0.944 104 N CB 0.668 39.157 38.487 0.005 0.000 1.113 104 N HN 0.184 nan 8.380 nan 0.000 0.502 105 V N -0.677 119.211 119.914 -0.043 0.000 2.735 105 V HA 0.983 5.103 4.120 0.000 0.000 0.310 105 V C -0.396 175.656 176.094 -0.070 0.000 1.061 105 V CA -1.110 61.158 62.300 -0.053 0.000 0.913 105 V CB 1.599 33.413 31.823 -0.015 0.000 1.005 105 V HN 0.571 nan 8.190 nan 0.000 0.428 106 A N 3.362 126.108 122.820 -0.122 0.000 2.371 106 A HA 0.912 5.233 4.320 0.000 0.000 0.311 106 A C -1.474 175.871 177.584 -0.399 0.000 1.068 106 A CA -0.614 51.287 52.037 -0.227 0.000 0.744 106 A CB 1.314 20.193 19.000 -0.201 0.000 1.239 106 A HN 0.915 nan 8.150 nan 0.000 0.435 107 Y N 0.071 120.123 120.300 -0.413 0.000 2.528 107 Y HA 0.753 5.303 4.550 0.000 0.000 0.335 107 Y C -0.501 174.942 175.900 -0.763 0.000 1.093 107 Y CA -0.473 57.422 58.100 -0.343 0.000 1.134 107 Y CB 1.782 40.075 38.460 -0.278 0.000 1.253 107 Y HN 0.592 nan 8.280 nan 0.000 0.478 108 F N 0.127 120.105 119.950 0.046 0.000 2.588 108 F HA 0.539 5.067 4.527 0.000 0.000 0.314 108 F C -0.554 175.241 175.800 -0.009 0.000 1.069 108 F CA -1.045 56.927 58.000 -0.046 0.000 0.931 108 F CB 2.334 41.253 39.000 -0.134 0.000 1.260 108 F HN 0.503 nan 8.300 nan 0.000 0.465 109 E N 0.243 120.535 120.200 0.154 0.000 2.433 109 E HA 0.675 5.025 4.350 0.000 0.000 0.278 109 E C 0.202 176.857 176.600 0.091 0.000 0.976 109 E CA -0.857 55.598 56.400 0.093 0.000 0.793 109 E CB 1.912 31.634 29.700 0.037 0.000 1.311 109 E HN 0.856 nan 8.360 nan 0.000 0.460 110 G N 2.187 111.024 108.800 0.063 0.000 2.651 110 G HA2 -0.398 3.562 3.960 0.000 0.000 0.315 110 G HA3 -0.398 3.562 3.960 0.000 0.000 0.315 110 G C 0.155 175.094 174.900 0.066 0.000 1.258 110 G CA 0.755 45.888 45.100 0.053 0.000 1.002 110 G HN 0.785 nan 8.290 nan 0.000 0.551 111 D N 2.281 122.724 120.400 0.072 0.000 2.934 111 D HA 0.265 4.906 4.640 0.000 0.000 0.237 111 D C 0.942 177.322 176.300 0.132 0.000 1.158 111 D CA 0.305 54.354 54.000 0.081 0.000 0.971 111 D CB -1.305 39.537 40.800 0.070 0.000 1.123 111 D HN 0.421 nan 8.370 nan 0.000 0.467 112 N N 1.233 120.019 118.700 0.142 0.000 2.707 112 N HA -0.275 4.465 4.740 0.000 0.000 0.253 112 N C -0.591 175.121 175.510 0.338 0.000 0.998 112 N CA 0.663 53.844 53.050 0.218 0.000 0.751 112 N CB -0.970 37.639 38.487 0.202 0.000 0.920 112 N HN 0.556 nan 8.380 nan 0.000 0.539 113 E N 0.329 120.668 120.200 0.232 0.000 2.223 113 E HA 0.251 4.602 4.350 0.000 0.000 0.282 113 E C 0.177 176.798 176.600 0.035 0.000 1.046 113 E CA -0.315 56.178 56.400 0.156 0.000 0.857 113 E CB 0.534 30.285 29.700 0.085 0.000 1.055 113 E HN 0.325 nan 8.360 nan 0.000 0.409 114 M N 4.946 124.508 119.600 -0.063 0.000 2.188 114 M HA 0.313 4.793 4.480 0.000 0.000 0.357 114 M C -1.013 175.108 176.300 -0.299 0.000 1.204 114 M CA -0.379 54.630 55.300 -0.485 0.000 1.095 114 M CB 0.525 32.898 32.600 -0.378 0.000 1.604 114 M HN 0.272 nan 8.290 nan 0.000 0.464 115 K N 3.009 123.192 120.400 -0.360 0.000 2.340 115 K HA 0.535 4.855 4.320 0.000 0.000 0.244 115 K C 0.607 177.132 176.600 -0.125 0.000 0.973 115 K CA -0.380 55.798 56.287 -0.182 0.000 0.828 115 K CB 1.432 33.846 32.500 -0.144 0.000 1.226 115 K HN 0.787 nan 8.250 nan 0.000 0.437 116 R N 0.467 120.925 120.500 -0.070 0.000 2.127 116 R HA -0.006 4.334 4.340 0.000 0.000 0.217 116 R C 1.410 177.742 176.300 0.054 0.000 1.074 116 R CA 1.896 57.986 56.100 -0.015 0.000 0.991 116 R CB -0.613 29.666 30.300 -0.034 0.000 0.895 116 R HN 0.825 nan 8.270 nan 0.000 0.450 117 T N -6.117 108.384 114.554 -0.089 0.000 2.864 117 T HA 0.636 4.986 4.350 0.000 0.000 0.289 117 T C 0.969 175.215 174.700 -0.756 0.000 1.082 117 T CA -0.069 61.820 62.100 -0.352 0.000 1.009 117 T CB 1.784 70.497 68.868 -0.259 0.000 1.234 117 T HN 0.299 nan 8.240 nan 0.000 0.526 118 A N -0.343 121.789 122.820 -1.147 0.000 2.238 118 A HA 0.419 4.740 4.320 0.000 0.000 0.208 118 A C 2.288 179.611 177.584 -0.434 0.000 1.177 118 A CA 1.078 52.550 52.037 -0.943 0.000 0.804 118 A CB -1.400 17.029 19.000 -0.950 0.000 0.823 118 A HN 1.194 nan 8.150 nan 0.000 0.482 119 K N -0.294 119.907 120.400 -0.333 0.000 2.103 119 K HA 0.125 4.445 4.320 0.000 0.000 0.207 119 K C 2.017 178.523 176.600 -0.156 0.000 1.048 119 K CA 1.869 58.033 56.287 -0.206 0.000 0.930 119 K CB -1.027 31.375 32.500 -0.162 0.000 0.716 119 K HN 0.923 nan 8.250 nan 0.000 0.444 120 A N -0.058 122.671 122.820 -0.153 0.000 2.238 120 A HA 0.335 4.655 4.320 0.000 0.000 0.210 120 A C 0.590 178.118 177.584 -0.093 0.000 1.179 120 A CA -0.190 51.784 52.037 -0.105 0.000 0.827 120 A CB 0.052 18.998 19.000 -0.090 0.000 0.856 120 A HN 0.391 nan 8.150 nan 0.000 0.488 121 I N 2.409 122.907 120.570 -0.119 0.000 2.496 121 I HA 0.188 4.358 4.170 0.000 0.000 0.285 121 I C -1.900 174.180 176.117 -0.062 0.000 1.080 121 I CA -2.463 58.786 61.300 -0.084 0.000 1.404 121 I CB -0.308 37.633 38.000 -0.099 0.000 1.403 121 I HN 0.131 nan 8.210 nan 0.000 0.539 122 P HA 0.213 nan 4.420 nan 0.000 0.269 122 P C -0.040 177.246 177.300 -0.023 0.000 1.217 122 P CA -0.187 62.897 63.100 -0.026 0.000 0.783 122 P CB 0.529 32.221 31.700 -0.012 0.000 0.898 123 V N 0.000 119.901 119.914 -0.022 0.000 2.409 123 V HA 0.000 4.120 4.120 0.000 0.000 0.244 123 V CA 0.000 62.289 62.300 -0.019 0.000 1.235 123 V CB 0.000 nan 31.823 nan 0.000 1.184 123 V HN 0.000 nan 8.190 nan 0.000 0.556