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 3bt1_1_A DATA FIRST_RESID 8 DATA SEQUENCE PSNcDcLNGG TcVSNKYFSN IHWcNcPKKF GGQHcEIDKS KTcYEGNGHF DATA SEQUENCE YRGKASTDTM GRPcLPWNSA TVLQQTYHAH RSDALQLGLG KHNYcRNPDN DATA SEQUENCE RRRPWcYVQV GLKPLVQEcM VHDcA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.277 177.300 -0.038 0.000 1.155 8 P CA 0.000 63.082 63.100 -0.031 0.000 0.800 8 P CB 0.000 31.683 31.700 -0.028 0.000 0.726 9 S N 0.957 116.633 115.700 -0.040 0.000 2.617 9 S HA 0.472 4.943 4.470 0.002 0.000 0.255 9 S C 0.024 174.590 174.600 -0.057 0.000 1.318 9 S CA 0.297 58.469 58.200 -0.047 0.000 0.978 9 S CB 0.213 63.386 63.200 -0.045 0.000 0.961 9 S HN 0.317 nan 8.310 nan 0.000 0.582 10 N N -1.494 117.165 118.700 -0.069 0.000 2.484 10 N HA 0.573 5.313 4.740 0.002 0.000 0.269 10 N C -1.448 173.996 175.510 -0.111 0.000 1.237 10 N CA -0.196 52.797 53.050 -0.095 0.000 0.838 10 N CB 1.291 39.711 38.487 -0.112 0.000 1.593 10 N HN 0.832 nan 8.380 nan 0.000 0.485 11 c N -0.008 118.499 118.600 -0.156 0.000 0.168 11 c HA -0.139 4.432 4.570 0.002 0.000 0.017 11 c C -0.157 173.931 174.090 -0.003 0.000 0.171 11 c CA -0.557 55.684 56.329 -0.147 0.000 0.499 11 c CB -0.894 41.518 42.510 -0.164 0.000 3.212 11 c HN 0.882 nan 8.230 nan 0.000 1.118 12 D N 0.137 120.598 120.400 0.102 0.000 2.881 12 D HA 0.294 4.935 4.640 0.002 0.000 0.240 12 D C 0.302 176.643 176.300 0.069 0.000 1.249 12 D CA -0.073 53.931 54.000 0.006 0.000 0.839 12 D CB -0.083 40.628 40.800 -0.148 0.000 1.042 12 D HN 0.661 nan 8.370 nan 0.000 0.475 13 c N 1.030 119.693 118.600 0.105 0.000 2.648 13 c HA 0.193 4.764 4.570 0.002 0.000 0.419 13 c C 0.436 174.533 174.090 0.012 0.000 1.352 13 c CA -0.568 55.819 56.329 0.097 0.000 1.816 13 c CB -0.677 41.863 42.510 0.049 0.000 2.598 13 c HN 0.283 nan 8.230 nan 0.000 0.598 14 L N 3.731 124.950 121.223 -0.006 0.000 2.335 14 L HA 0.510 4.851 4.340 0.002 0.000 0.268 14 L C 0.957 177.699 176.870 -0.213 0.000 1.016 14 L CA -0.033 54.750 54.840 -0.095 0.000 0.805 14 L CB 0.225 42.234 42.059 -0.084 0.000 1.311 14 L HN 0.672 nan 8.230 nan 0.000 0.456 15 N N 1.188 119.706 118.700 -0.304 0.000 2.725 15 N HA -0.208 4.533 4.740 0.002 0.000 0.249 15 N C 0.863 176.174 175.510 -0.332 0.000 1.103 15 N CA 1.063 53.811 53.050 -0.503 0.000 0.707 15 N CB -1.035 36.695 38.487 -1.262 0.000 1.043 15 N HN 1.056 nan 8.380 nan 0.000 0.553 16 G N -1.565 107.127 108.800 -0.180 0.000 2.147 16 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 16 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 16 G C 0.627 175.479 174.900 -0.079 0.000 1.005 16 G CA 0.732 45.768 45.100 -0.106 0.000 0.713 16 G HN 0.880 nan 8.290 nan 0.000 0.515 17 G N -0.756 107.993 108.800 -0.085 0.000 2.559 17 G HA2 0.495 4.456 3.960 0.002 0.000 0.235 17 G HA3 0.495 4.456 3.960 0.002 0.000 0.235 17 G C 0.128 175.011 174.900 -0.028 0.000 1.266 17 G CA 0.876 45.955 45.100 -0.034 0.000 0.847 17 G HN 0.647 nan 8.290 nan 0.000 0.583 18 T N 0.666 115.208 114.554 -0.021 0.000 2.797 18 T HA 0.294 4.645 4.350 0.002 0.000 0.279 18 T C -0.034 174.627 174.700 -0.065 0.000 0.991 18 T CA -0.397 61.678 62.100 -0.042 0.000 0.979 18 T CB 1.304 70.149 68.868 -0.038 0.000 0.943 18 T HN 0.686 nan 8.240 nan 0.000 0.444 19 c N 4.468 123.015 118.600 -0.088 0.000 2.605 19 c HA 0.746 5.317 4.570 0.002 0.000 0.404 19 c C 0.271 174.214 174.090 -0.245 0.000 1.284 19 c CA -0.203 56.047 56.329 -0.132 0.000 2.199 19 c CB -1.126 41.306 42.510 -0.131 0.000 2.647 19 c HN 0.791 nan 8.230 nan 0.000 0.604 20 V N 3.941 123.583 119.914 -0.452 0.000 3.007 20 V HA 0.984 5.105 4.120 0.002 0.000 0.311 20 V C -0.491 175.084 176.094 -0.865 0.000 1.120 20 V CA -0.084 61.814 62.300 -0.670 0.000 0.980 20 V CB 1.711 32.976 31.823 -0.930 0.000 1.033 20 V HN 1.145 nan 8.190 nan 0.000 0.429 21 S N 1.953 117.304 115.700 -0.580 0.000 2.671 21 S HA 0.693 5.164 4.470 0.002 0.000 0.277 21 S C -1.284 173.253 174.600 -0.104 0.000 1.165 21 S CA -0.714 57.270 58.200 -0.360 0.000 0.822 21 S CB 2.194 65.334 63.200 -0.099 0.000 1.150 21 S HN 1.278 nan 8.310 nan 0.000 0.479 22 N N 0.471 119.268 118.700 0.163 0.000 2.430 22 N HA 0.252 4.993 4.740 0.002 0.000 0.290 22 N C 0.539 176.211 175.510 0.270 0.000 1.063 22 N CA -0.648 52.572 53.050 0.284 0.000 0.883 22 N CB 2.017 40.796 38.487 0.488 0.000 1.465 22 N HN 0.901 nan 8.380 nan 0.000 0.493 23 K N 2.368 122.837 120.400 0.115 0.000 2.211 23 K HA -0.137 4.184 4.320 0.002 0.000 0.204 23 K C 0.586 177.140 176.600 -0.076 0.000 1.047 23 K CA 1.273 57.537 56.287 -0.038 0.000 0.935 23 K CB -0.206 32.173 32.500 -0.203 0.000 0.728 23 K HN 0.512 nan 8.250 nan 0.000 0.452 24 Y N -0.113 120.279 120.300 0.154 0.000 2.583 24 Y HA 0.062 4.613 4.550 0.002 0.000 0.293 24 Y C 0.102 175.752 175.900 -0.416 0.000 1.157 24 Y CA 0.017 58.047 58.100 -0.117 0.000 1.315 24 Y CB 0.297 38.651 38.460 -0.177 0.000 1.021 24 Y HN -0.054 nan 8.280 nan 0.000 0.536 25 F N -1.008 119.057 119.950 0.192 0.000 2.584 25 F HA 0.268 4.796 4.527 0.001 0.000 0.328 25 F C 0.561 176.434 175.800 0.121 0.000 1.407 25 F CA -1.162 56.928 58.000 0.149 0.000 1.145 25 F CB 0.372 39.464 39.000 0.155 0.000 1.440 25 F HN -0.249 nan 8.300 nan 0.000 0.580 26 S N 0.860 116.667 115.700 0.178 0.000 3.477 26 S HA -0.313 4.158 4.470 0.002 0.000 0.357 26 S C 0.642 175.336 174.600 0.157 0.000 1.083 26 S CA 0.772 59.053 58.200 0.135 0.000 1.042 26 S CB -1.479 61.795 63.200 0.124 0.000 0.911 26 S HN 0.753 nan 8.310 nan 0.000 0.490 27 N N -1.114 117.693 118.700 0.179 0.000 2.677 27 N HA -0.219 4.522 4.740 0.002 0.000 0.249 27 N C 0.053 175.695 175.510 0.219 0.000 1.073 27 N CA 1.134 54.289 53.050 0.175 0.000 0.737 27 N CB -1.162 37.386 38.487 0.102 0.000 0.999 27 N HN 0.724 nan 8.380 nan 0.000 0.543 28 I N 2.025 122.758 120.570 0.272 0.000 2.948 28 I HA -0.134 4.037 4.170 0.002 0.000 0.303 28 I C 1.211 177.570 176.117 0.404 0.000 1.224 28 I CA -0.035 61.439 61.300 0.291 0.000 1.442 28 I CB 0.332 38.495 38.000 0.270 0.000 1.328 28 I HN 0.285 nan 8.210 nan 0.000 0.578 29 H N 6.015 125.250 119.070 0.274 0.000 2.771 29 H HA 0.670 5.227 4.556 0.001 0.000 0.367 29 H C -1.510 173.997 175.328 0.299 0.000 1.172 29 H CA -0.786 55.336 56.048 0.124 0.000 1.186 29 H CB 1.360 31.124 29.762 0.003 0.000 1.790 29 H HN 0.754 nan 8.280 nan 0.000 0.556 30 W N 0.517 121.880 121.300 0.105 0.000 3.057 30 W HA 0.527 5.187 4.660 0.001 0.000 0.328 30 W C -2.207 174.362 176.519 0.083 0.000 1.232 30 W CA -0.977 56.358 57.345 -0.015 0.000 1.187 30 W CB 0.180 29.592 29.460 -0.080 0.000 1.417 30 W HN 0.652 nan 8.180 nan 0.000 0.569 31 c N 2.535 121.268 118.600 0.221 0.000 2.382 31 c HA 0.503 5.074 4.570 0.002 0.000 0.363 31 c C 0.030 174.209 174.090 0.149 0.000 1.213 31 c CA -0.416 55.982 56.329 0.115 0.000 2.363 31 c CB 1.002 43.586 42.510 0.122 0.000 2.397 31 c HN 0.594 nan 8.230 nan 0.000 0.573 32 N N 1.359 120.096 118.700 0.062 0.000 2.564 32 N HA 0.372 5.113 4.740 0.002 0.000 0.248 32 N C -1.250 174.302 175.510 0.069 0.000 0.986 32 N CA -0.258 52.842 53.050 0.083 0.000 0.921 32 N CB 0.798 39.301 38.487 0.028 0.000 1.136 32 N HN 0.673 nan 8.380 nan 0.000 0.509 33 c N 3.401 122.058 118.600 0.096 0.000 2.366 33 c HA 0.627 5.198 4.570 0.002 0.000 0.345 33 c C -1.925 172.234 174.090 0.115 0.000 1.209 33 c CA -0.910 55.480 56.329 0.102 0.000 2.050 33 c CB 1.240 43.831 42.510 0.135 0.000 2.359 33 c HN 0.581 nan 8.230 nan 0.000 0.527 34 P HA 0.353 nan 4.420 nan 0.000 0.294 34 P C -0.151 177.268 177.300 0.198 0.000 1.294 34 P CA 0.052 63.244 63.100 0.154 0.000 0.827 34 P CB 1.017 32.808 31.700 0.153 0.000 0.992 35 K N 1.734 122.194 120.400 0.099 0.000 2.081 35 K HA -0.202 4.119 4.320 0.002 0.000 0.150 35 K C 0.712 177.291 176.600 -0.036 0.000 0.905 35 K CA 1.349 57.658 56.287 0.037 0.000 0.333 35 K CB -1.965 30.559 32.500 0.041 0.000 0.733 35 K HN 0.548 nan 8.250 nan 0.000 0.766 36 K N 1.464 121.756 120.400 -0.180 0.000 2.596 36 K HA 0.257 4.578 4.320 0.002 0.000 0.211 36 K C -0.110 176.076 176.600 -0.689 0.000 1.046 36 K CA 0.209 56.258 56.287 -0.396 0.000 1.202 36 K CB -0.282 31.936 32.500 -0.471 0.000 0.925 36 K HN 0.162 nan 8.250 nan 0.000 0.486 37 F N -0.403 119.528 119.950 -0.031 0.000 2.547 37 F HA 0.521 5.049 4.527 0.001 0.000 0.316 37 F C 0.927 176.719 175.800 -0.014 0.000 1.121 37 F CA -0.932 57.050 58.000 -0.030 0.000 0.911 37 F CB 2.174 41.166 39.000 -0.014 0.000 1.179 37 F HN -0.001 nan 8.300 nan 0.000 0.443 38 G N 0.164 109.060 108.800 0.161 0.000 3.183 38 G HA2 0.718 4.679 3.960 0.002 0.000 0.247 38 G HA3 0.718 4.679 3.960 0.002 0.000 0.247 38 G C -0.270 174.703 174.900 0.121 0.000 1.211 38 G CA -0.565 44.604 45.100 0.116 0.000 0.835 38 G HN 1.261 nan 8.290 nan 0.000 0.604 39 G N -1.712 107.148 108.800 0.100 0.000 2.707 39 G HA2 -0.124 3.837 3.960 0.002 0.000 0.686 39 G HA3 -0.124 3.837 3.960 0.002 0.000 0.686 39 G C 0.649 175.575 174.900 0.044 0.000 1.315 39 G CA 0.563 45.730 45.100 0.111 0.000 0.832 39 G HN 0.724 nan 8.290 nan 0.000 0.573 40 Q N -0.812 118.966 119.800 -0.037 0.000 2.181 40 Q HA -0.149 4.191 4.340 0.002 0.000 0.205 40 Q C 1.534 177.318 176.000 -0.361 0.000 0.980 40 Q CA 2.174 57.819 55.803 -0.263 0.000 0.862 40 Q CB -0.031 28.428 28.738 -0.465 0.000 0.905 40 Q HN 0.748 nan 8.270 nan 0.000 0.429 41 H N -2.972 116.157 119.070 0.099 0.000 2.567 41 H HA 0.225 4.782 4.556 0.002 0.000 0.267 41 H C 0.088 175.443 175.328 0.044 0.000 1.148 41 H CA -0.150 55.943 56.048 0.076 0.000 1.031 41 H CB 0.309 30.109 29.762 0.063 0.000 1.691 41 H HN 0.188 nan 8.280 nan 0.000 0.588 42 c N 1.470 120.150 118.600 0.134 0.000 4.365 42 c HA -0.183 4.388 4.570 0.002 0.000 0.299 42 c C 1.785 175.949 174.090 0.122 0.000 1.409 42 c CA 1.057 57.459 56.329 0.121 0.000 2.007 42 c CB -2.459 40.048 42.510 -0.005 0.000 1.264 42 c HN 0.760 nan 8.230 nan 0.000 0.777 43 E N -0.034 120.262 120.200 0.161 0.000 2.358 43 E HA 0.240 4.591 4.350 0.002 0.000 0.195 43 E C 0.442 177.117 176.600 0.125 0.000 1.010 43 E CA 0.651 57.135 56.400 0.140 0.000 0.856 43 E CB 0.327 30.139 29.700 0.186 0.000 0.795 43 E HN 0.804 nan 8.360 nan 0.000 0.504 44 I N 2.123 122.779 120.570 0.142 0.000 2.382 44 I HA 0.109 4.280 4.170 0.002 0.000 0.286 44 I C -0.627 175.483 176.117 -0.012 0.000 1.002 44 I CA -0.936 60.360 61.300 -0.006 0.000 1.135 44 I CB 1.482 39.425 38.000 -0.095 0.000 1.288 44 I HN -0.117 nan 8.210 nan 0.000 0.448 45 D N 7.014 127.338 120.400 -0.125 0.000 2.470 45 D HA 0.034 4.675 4.640 0.002 0.000 0.226 45 D C 1.222 177.315 176.300 -0.344 0.000 1.196 45 D CA -0.116 53.706 54.000 -0.297 0.000 0.979 45 D CB 0.724 41.385 40.800 -0.232 0.000 1.059 45 D HN 0.514 nan 8.370 nan 0.000 0.515 46 K N 1.046 121.249 120.400 -0.329 0.000 2.362 46 K HA -0.137 4.184 4.320 0.002 0.000 0.200 46 K C 1.718 178.177 176.600 -0.235 0.000 1.046 46 K CA 0.683 56.812 56.287 -0.264 0.000 0.952 46 K CB -0.040 32.348 32.500 -0.187 0.000 0.753 46 K HN 0.206 nan 8.250 nan 0.000 0.466 47 S N 1.051 116.580 115.700 -0.284 0.000 2.348 47 S HA -0.104 4.367 4.470 0.002 0.000 0.221 47 S C 0.925 175.432 174.600 -0.154 0.000 1.033 47 S CA 0.580 58.651 58.200 -0.214 0.000 1.010 47 S CB -0.106 62.945 63.200 -0.248 0.000 0.891 47 S HN 0.135 nan 8.310 nan 0.000 0.442 48 K N 1.638 121.943 120.400 -0.160 0.000 2.355 48 K HA 0.184 4.505 4.320 0.002 0.000 0.270 48 K C 0.721 177.319 176.600 -0.004 0.000 1.003 48 K CA 0.836 57.081 56.287 -0.070 0.000 0.957 48 K CB 0.869 33.338 32.500 -0.052 0.000 0.939 48 K HN 0.608 nan 8.250 nan 0.000 0.482 49 T N -2.864 111.719 114.554 0.048 0.000 3.087 49 T HA 0.133 4.484 4.350 0.002 0.000 0.283 49 T C 0.697 175.454 174.700 0.095 0.000 0.956 49 T CA -0.498 61.633 62.100 0.052 0.000 0.894 49 T CB -0.591 68.256 68.868 -0.035 0.000 1.160 49 T HN 0.697 nan 8.240 nan 0.000 0.532 50 c N 0.879 119.569 118.600 0.150 0.000 3.213 50 c HA 0.959 5.530 4.570 0.002 0.000 0.319 50 c C -1.250 172.981 174.090 0.235 0.000 1.386 50 c CA -1.973 54.441 56.329 0.142 0.000 1.494 50 c CB 0.519 43.048 42.510 0.032 0.000 1.905 50 c HN 0.537 nan 8.230 nan 0.000 0.456 51 Y N -0.058 120.268 120.300 0.044 0.000 2.429 51 Y HA 0.721 5.272 4.550 0.001 0.000 0.342 51 Y C 0.152 176.098 175.900 0.078 0.000 1.004 51 Y CA -0.840 57.307 58.100 0.079 0.000 1.075 51 Y CB 0.767 39.147 38.460 -0.133 0.000 1.214 51 Y HN 0.867 nan 8.280 nan 0.000 0.455 52 E N 2.009 122.306 120.200 0.161 0.000 2.404 52 E HA 0.254 4.605 4.350 0.002 0.000 0.261 52 E C 0.391 177.122 176.600 0.219 0.000 1.074 52 E CA -0.124 56.337 56.400 0.102 0.000 0.917 52 E CB 0.388 30.173 29.700 0.142 0.000 0.965 52 E HN 1.093 nan 8.360 nan 0.000 0.433 53 G N 2.208 111.083 108.800 0.125 0.000 2.168 53 G HA2 -0.100 3.861 3.960 0.002 0.000 0.240 53 G HA3 -0.100 3.861 3.960 0.002 0.000 0.240 53 G C 0.625 175.698 174.900 0.288 0.000 1.080 53 G CA 0.800 46.012 45.100 0.185 0.000 0.877 53 G HN 0.947 nan 8.290 nan 0.000 0.446 54 N N 0.148 119.039 118.700 0.319 0.000 1.980 54 N HA -0.220 4.520 4.740 0.002 0.000 0.214 54 N C 1.743 177.336 175.510 0.138 0.000 0.464 54 N CA 3.931 57.106 53.050 0.209 0.000 4.270 54 N CB -1.410 37.182 38.487 0.175 0.000 0.738 54 N HN 2.184 nan 8.380 nan 0.000 0.226 55 G N -2.060 106.876 108.800 0.228 0.000 2.201 55 G HA2 -0.294 3.667 3.960 0.002 0.000 0.212 55 G HA3 -0.294 3.667 3.960 0.002 0.000 0.212 55 G C 0.657 175.640 174.900 0.138 0.000 0.994 55 G CA 1.117 46.271 45.100 0.090 0.000 0.644 55 G HN 0.827 nan 8.290 nan 0.000 0.508 56 H N -0.407 118.680 119.070 0.028 0.000 2.426 56 H HA 0.010 4.567 4.556 0.002 0.000 0.298 56 H C 1.724 176.939 175.328 -0.189 0.000 1.107 56 H CA 1.519 57.493 56.048 -0.123 0.000 1.298 56 H CB -0.009 29.637 29.762 -0.193 0.000 1.377 56 H HN 0.502 nan 8.280 nan 0.000 0.519 57 F N -0.325 119.651 119.950 0.043 0.000 2.693 57 F HA 0.044 4.572 4.527 0.001 0.000 0.303 57 F C 0.112 175.945 175.800 0.055 0.000 1.097 57 F CA -0.475 57.516 58.000 -0.016 0.000 1.330 57 F CB 0.102 39.125 39.000 0.038 0.000 1.067 57 F HN 0.081 nan 8.300 nan 0.000 0.565 58 Y N 3.060 123.426 120.300 0.110 0.000 2.605 58 Y HA 0.213 4.764 4.550 0.002 0.000 0.336 58 Y C 0.666 176.560 175.900 -0.009 0.000 1.111 58 Y CA -0.709 57.433 58.100 0.071 0.000 1.422 58 Y CB 0.128 38.632 38.460 0.072 0.000 1.193 58 Y HN -0.067 nan 8.280 nan 0.000 0.526 59 R N 3.779 123.992 120.500 -0.479 0.000 2.884 59 R HA 0.680 5.021 4.340 0.002 0.000 0.199 59 R C 0.411 176.119 176.300 -0.987 0.000 1.508 59 R CA -0.299 55.462 56.100 -0.565 0.000 0.952 59 R CB -0.712 29.450 30.300 -0.229 0.000 2.325 59 R HN 0.959 nan 8.270 nan 0.000 0.514 60 G N 1.133 109.561 108.800 -0.620 0.000 2.888 60 G HA2 -0.274 3.687 3.960 0.002 0.000 0.441 60 G HA3 -0.274 3.687 3.960 0.002 0.000 0.441 60 G C -0.608 173.897 174.900 -0.659 0.000 1.461 60 G CA -0.130 44.600 45.100 -0.617 0.000 0.897 60 G HN 0.372 nan 8.290 nan 0.000 0.547 61 K N 0.076 120.169 120.400 -0.512 0.000 2.520 61 K HA 0.790 5.111 4.320 0.002 0.000 0.256 61 K C 0.366 176.965 176.600 -0.000 0.000 1.033 61 K CA 0.070 56.023 56.287 -0.556 0.000 1.007 61 K CB 1.118 33.335 32.500 -0.472 0.000 1.330 61 K HN 2.446 nan 8.250 nan 0.000 0.507 62 A N 0.101 123.028 122.820 0.178 0.000 2.408 62 A HA 0.036 4.357 4.320 0.002 0.000 0.679 62 A C -0.332 177.417 177.584 0.275 0.000 0.138 62 A CA -0.484 51.681 52.037 0.214 0.000 0.062 62 A CB -1.265 17.878 19.000 0.239 0.000 3.928 62 A HN 0.440 nan 8.150 nan 0.000 0.544 63 S N 0.448 116.274 115.700 0.210 0.000 2.937 63 S HA 0.485 4.956 4.470 0.002 0.000 0.252 63 S C 0.180 174.845 174.600 0.108 0.000 1.022 63 S CA 0.650 58.958 58.200 0.181 0.000 1.079 63 S CB 0.752 64.051 63.200 0.165 0.000 1.035 63 S HN 1.915 nan 8.310 nan 0.000 0.594 64 T N 2.059 116.674 114.554 0.103 0.000 2.933 64 T HA 0.504 4.855 4.350 0.002 0.000 0.305 64 T C -1.173 173.573 174.700 0.075 0.000 1.092 64 T CA -0.715 61.431 62.100 0.076 0.000 1.008 64 T CB 1.446 70.356 68.868 0.071 0.000 1.102 64 T HN 0.176 nan 8.240 nan 0.000 0.469 65 D N 2.071 122.510 120.400 0.064 0.000 2.475 65 D HA 0.306 4.947 4.640 0.002 0.000 0.286 65 D C 1.349 177.683 176.300 0.056 0.000 1.205 65 D CA -0.053 53.986 54.000 0.065 0.000 1.092 65 D CB -0.488 40.351 40.800 0.065 0.000 1.147 65 D HN 0.429 nan 8.370 nan 0.000 0.575 66 T N -0.714 113.868 114.554 0.047 0.000 2.821 66 T HA -0.038 4.313 4.350 0.002 0.000 0.267 66 T C 1.558 176.279 174.700 0.035 0.000 1.046 66 T CA 1.050 63.173 62.100 0.039 0.000 1.139 66 T CB -0.187 68.697 68.868 0.027 0.000 0.871 66 T HN 0.317 nan 8.240 nan 0.000 0.454 67 M N 0.216 119.836 119.600 0.032 0.000 2.618 67 M HA 0.218 4.699 4.480 0.002 0.000 0.240 67 M C 2.009 178.326 176.300 0.030 0.000 1.123 67 M CA 0.743 56.059 55.300 0.027 0.000 1.060 67 M CB -0.412 32.202 32.600 0.023 0.000 1.535 67 M HN 0.493 nan 8.290 nan 0.000 0.507 68 G N 1.446 110.268 108.800 0.036 0.000 2.195 68 G HA2 -0.257 3.704 3.960 0.002 0.000 0.246 68 G HA3 -0.257 3.704 3.960 0.002 0.000 0.246 68 G C 0.171 175.091 174.900 0.034 0.000 0.984 68 G CA -0.173 44.949 45.100 0.038 0.000 0.633 68 G HN 0.433 nan 8.290 nan 0.000 0.525 69 R N 1.815 122.334 120.500 0.032 0.000 2.570 69 R HA 0.358 4.699 4.340 0.002 0.000 0.277 69 R C -2.061 174.257 176.300 0.030 0.000 1.039 69 R CA -0.559 55.558 56.100 0.027 0.000 1.065 69 R CB 0.386 30.702 30.300 0.027 0.000 0.964 69 R HN 0.249 nan 8.270 nan 0.000 0.428 70 P HA 0.058 nan 4.420 nan 0.000 0.278 70 P C -0.341 176.961 177.300 0.003 0.000 1.238 70 P CA -0.458 62.653 63.100 0.018 0.000 0.794 70 P CB 0.779 32.484 31.700 0.009 0.000 0.955 71 c N 3.051 121.650 118.600 -0.003 0.000 2.676 71 c HA 0.183 4.754 4.570 0.002 0.000 0.416 71 c C 1.274 175.301 174.090 -0.104 0.000 1.299 71 c CA -0.248 56.052 56.329 -0.049 0.000 2.048 71 c CB -1.018 41.462 42.510 -0.049 0.000 2.713 71 c HN 0.462 nan 8.230 nan 0.000 0.624 72 L N 4.617 125.754 121.223 -0.145 0.000 2.426 72 L HA 0.245 4.586 4.340 0.002 0.000 0.271 72 L C -1.995 174.679 176.870 -0.326 0.000 1.169 72 L CA -1.202 53.530 54.840 -0.180 0.000 0.836 72 L CB 0.162 42.137 42.059 -0.141 0.000 1.112 72 L HN 0.398 nan 8.230 nan 0.000 0.465 73 P HA -0.031 nan 4.420 nan 0.000 0.271 73 P C -0.294 176.835 177.300 -0.286 0.000 1.216 73 P CA -0.034 62.916 63.100 -0.250 0.000 0.771 73 P CB 0.377 31.999 31.700 -0.130 0.000 0.864 74 W N 1.909 123.169 121.300 -0.068 0.000 2.424 74 W HA -0.139 4.522 4.660 0.001 0.000 0.264 74 W C 1.782 178.254 176.519 -0.077 0.000 1.229 74 W CA 0.889 58.214 57.345 -0.033 0.000 1.208 74 W CB -0.740 28.664 29.460 -0.093 0.000 1.127 74 W HN 0.425 nan 8.180 nan 0.000 0.588 75 N N 0.423 119.132 118.700 0.015 0.000 2.236 75 N HA -0.023 4.718 4.740 0.002 0.000 0.196 75 N C 0.482 175.885 175.510 -0.179 0.000 1.114 75 N CA 0.657 53.616 53.050 -0.151 0.000 0.859 75 N CB -0.747 37.697 38.487 -0.071 0.000 0.982 75 N HN -0.019 nan 8.380 nan 0.000 0.493 76 S N -0.352 115.269 115.700 -0.131 0.000 2.576 76 S HA 0.430 4.901 4.470 0.002 0.000 0.272 76 S C 1.522 176.034 174.600 -0.146 0.000 1.352 76 S CA -0.133 57.993 58.200 -0.123 0.000 1.021 76 S CB 1.226 64.355 63.200 -0.119 0.000 0.887 76 S HN 0.350 nan 8.310 nan 0.000 0.542 77 A N 2.445 125.194 122.820 -0.117 0.000 1.940 77 A HA -0.065 4.256 4.320 0.002 0.000 0.219 77 A C 2.269 179.773 177.584 -0.132 0.000 1.176 77 A CA 2.148 54.114 52.037 -0.118 0.000 0.631 77 A CB -1.930 17.022 19.000 -0.080 0.000 0.814 77 A HN 0.972 nan 8.150 nan 0.000 0.446 78 T N -0.413 114.066 114.554 -0.125 0.000 2.668 78 T HA -0.111 4.240 4.350 0.002 0.000 0.262 78 T C 1.806 176.391 174.700 -0.192 0.000 1.045 78 T CA 1.524 63.543 62.100 -0.135 0.000 1.152 78 T CB -0.851 67.947 68.868 -0.117 0.000 0.864 78 T HN 0.146 nan 8.240 nan 0.000 0.419 79 V N 1.954 121.740 119.914 -0.213 0.000 2.469 79 V HA -0.092 4.029 4.120 0.002 0.000 0.251 79 V C 2.483 178.459 176.094 -0.196 0.000 1.064 79 V CA 1.225 63.360 62.300 -0.275 0.000 1.066 79 V CB -1.000 30.701 31.823 -0.204 0.000 0.667 79 V HN 0.419 nan 8.190 nan 0.000 0.461 80 L N -0.149 120.935 121.223 -0.232 0.000 2.450 80 L HA -0.151 4.190 4.340 0.002 0.000 0.224 80 L C 2.477 179.138 176.870 -0.347 0.000 1.149 80 L CA 0.959 55.555 54.840 -0.405 0.000 0.816 80 L CB -0.355 41.478 42.059 -0.376 0.000 0.932 80 L HN 0.405 nan 8.230 nan 0.000 0.449 81 Q N -0.899 118.778 119.800 -0.205 0.000 2.402 81 Q HA 0.060 4.401 4.340 0.002 0.000 0.206 81 Q C 0.726 176.674 176.000 -0.086 0.000 0.919 81 Q CA 0.338 56.061 55.803 -0.134 0.000 0.923 81 Q CB 0.322 28.992 28.738 -0.114 0.000 1.048 81 Q HN 0.477 nan 8.270 nan 0.000 0.515 82 Q N -0.003 119.727 119.800 -0.116 0.000 2.397 82 Q HA 0.124 4.464 4.340 0.002 0.000 0.193 82 Q C 1.536 177.587 176.000 0.085 0.000 1.083 82 Q CA 0.212 55.966 55.803 -0.081 0.000 1.108 82 Q CB -0.064 28.423 28.738 -0.419 0.000 1.172 82 Q HN 0.018 nan 8.270 nan 0.000 0.617 83 T N -0.601 113.980 114.554 0.045 0.000 2.788 83 T HA -0.098 4.253 4.350 0.002 0.000 0.268 83 T C 0.132 174.616 174.700 -0.360 0.000 1.044 83 T CA 1.466 63.444 62.100 -0.204 0.000 1.139 83 T CB -0.166 68.468 68.868 -0.390 0.000 0.867 83 T HN 0.347 nan 8.240 nan 0.000 0.454 84 Y N 3.018 123.575 120.300 0.428 0.000 2.356 84 Y HA 0.432 4.983 4.550 0.001 0.000 0.334 84 Y C 0.632 176.840 175.900 0.513 0.000 0.958 84 Y CA -1.185 57.146 58.100 0.385 0.000 1.196 84 Y CB 0.668 39.458 38.460 0.551 0.000 1.137 84 Y HN 0.302 nan 8.280 nan 0.000 0.485 85 H N -0.315 119.010 119.070 0.426 0.000 2.981 85 H HA 0.579 5.136 4.556 0.001 0.000 0.327 85 H C -0.408 175.036 175.328 0.194 0.000 1.342 85 H CA -0.731 55.527 56.048 0.350 0.000 1.123 85 H CB 1.457 31.307 29.762 0.146 0.000 1.851 85 H HN 0.546 nan 8.280 nan 0.000 0.531 86 A N 0.062 123.084 122.820 0.336 0.000 2.119 86 A HA -0.049 4.272 4.320 0.002 0.000 0.217 86 A C 0.523 178.331 177.584 0.373 0.000 1.153 86 A CA 0.528 52.705 52.037 0.233 0.000 0.692 86 A CB -0.989 18.123 19.000 0.187 0.000 0.799 86 A HN 0.694 nan 8.150 nan 0.000 0.458 87 H N -0.522 118.755 119.070 0.346 0.000 2.588 87 H HA 0.376 4.933 4.556 0.002 0.000 0.223 87 H C 0.164 175.649 175.328 0.261 0.000 1.804 87 H CA -0.310 55.893 56.048 0.259 0.000 1.269 87 H CB 0.036 29.911 29.762 0.188 0.000 1.670 87 H HN 0.299 nan 8.280 nan 0.000 0.539 88 R N 2.115 122.744 120.500 0.215 0.000 2.470 88 R HA 0.017 4.358 4.340 0.002 0.000 0.296 88 R C 0.327 176.649 176.300 0.036 0.000 1.187 88 R CA 0.636 56.775 56.100 0.064 0.000 1.310 88 R CB 0.001 30.205 30.300 -0.160 0.000 1.369 88 R HN 0.712 nan 8.270 nan 0.000 0.733 89 S N 0.290 116.021 115.700 0.051 0.000 4.159 89 S HA -0.392 4.079 4.470 0.002 0.000 0.538 89 S C 1.039 175.644 174.600 0.008 0.000 1.709 89 S CA 2.214 60.430 58.200 0.026 0.000 4.084 89 S CB -1.594 61.620 63.200 0.024 0.000 1.097 89 S HN 0.672 nan 8.310 nan 0.000 0.454 90 D N 3.793 124.195 120.400 0.004 0.000 2.411 90 D HA 0.284 4.925 4.640 0.002 0.000 0.226 90 D C 1.731 178.013 176.300 -0.030 0.000 0.988 90 D CA 1.449 55.443 54.000 -0.010 0.000 0.938 90 D CB -0.835 39.968 40.800 0.004 0.000 0.883 90 D HN 0.986 nan 8.370 nan 0.000 0.525 91 A N 0.882 123.691 122.820 -0.019 0.000 1.940 91 A HA -0.243 4.078 4.320 0.002 0.000 0.221 91 A C 2.030 179.577 177.584 -0.061 0.000 1.190 91 A CA 1.765 53.782 52.037 -0.034 0.000 0.647 91 A CB -0.598 18.418 19.000 0.026 0.000 0.821 91 A HN 0.310 nan 8.150 nan 0.000 0.457 92 L N -0.937 120.257 121.223 -0.048 0.000 2.027 92 L HA -0.138 4.203 4.340 0.002 0.000 0.206 92 L C 2.520 179.342 176.870 -0.081 0.000 1.074 92 L CA 2.137 56.942 54.840 -0.059 0.000 0.745 92 L CB -1.932 40.057 42.059 -0.116 0.000 0.898 92 L HN 0.535 nan 8.230 nan 0.000 0.433 93 Q N 0.196 119.945 119.800 -0.086 0.000 2.364 93 Q HA -0.073 4.268 4.340 0.002 0.000 0.207 93 Q C 1.851 177.741 176.000 -0.184 0.000 0.970 93 Q CA 1.204 56.947 55.803 -0.100 0.000 0.888 93 Q CB -0.177 28.522 28.738 -0.065 0.000 0.951 93 Q HN 0.549 nan 8.270 nan 0.000 0.469 94 L N -1.775 119.333 121.223 -0.192 0.000 2.607 94 L HA 0.328 4.669 4.340 0.002 0.000 0.228 94 L C 1.122 177.793 176.870 -0.331 0.000 1.123 94 L CA 0.329 54.991 54.840 -0.296 0.000 0.890 94 L CB 0.095 42.012 42.059 -0.236 0.000 1.103 94 L HN 0.385 nan 8.230 nan 0.000 0.468 95 G N 0.901 109.567 108.800 -0.222 0.000 2.148 95 G HA2 -0.280 3.681 3.960 0.002 0.000 0.254 95 G HA3 -0.280 3.681 3.960 0.002 0.000 0.254 95 G C 0.117 174.911 174.900 -0.176 0.000 0.981 95 G CA -0.113 44.890 45.100 -0.160 0.000 0.670 95 G HN 0.242 nan 8.290 nan 0.000 0.528 96 L N 0.709 121.752 121.223 -0.301 0.000 2.262 96 L HA 0.685 5.026 4.340 0.002 0.000 0.288 96 L C 1.054 177.788 176.870 -0.226 0.000 1.035 96 L CA 0.047 54.584 54.840 -0.504 0.000 0.820 96 L CB 1.140 42.871 42.059 -0.546 0.000 1.204 96 L HN 0.274 nan 8.230 nan 0.000 0.424 97 G N 2.286 110.858 108.800 -0.380 0.000 3.107 97 G HA2 0.292 4.253 3.960 0.002 0.000 0.233 97 G HA3 0.292 4.253 3.960 0.002 0.000 0.233 97 G C -1.041 173.685 174.900 -0.289 0.000 1.168 97 G CA -0.512 44.458 45.100 -0.217 0.000 0.801 97 G HN 0.406 nan 8.290 nan 0.000 0.605 98 K N 1.217 121.536 120.400 -0.136 0.000 2.363 98 K HA 0.354 4.675 4.320 0.002 0.000 0.240 98 K C -0.354 176.224 176.600 -0.037 0.000 1.169 98 K CA -0.499 55.765 56.287 -0.039 0.000 1.131 98 K CB -0.747 31.782 32.500 0.049 0.000 1.771 98 K HN 0.800 nan 8.250 nan 0.000 0.380 99 H N -0.263 118.828 119.070 0.034 0.000 2.904 99 H HA 0.090 4.647 4.556 0.001 0.000 0.290 99 H C -1.302 173.958 175.328 -0.112 0.000 1.437 99 H CA -0.983 54.943 56.048 -0.203 0.000 1.147 99 H CB 0.314 29.780 29.762 -0.494 0.000 1.824 99 H HN 0.285 nan 8.280 nan 0.000 0.505 100 N N 0.203 118.866 118.700 -0.061 0.000 2.467 100 N HA 0.068 4.809 4.740 0.002 0.000 0.278 100 N C -1.212 174.416 175.510 0.196 0.000 1.306 100 N CA -0.385 52.678 53.050 0.021 0.000 0.905 100 N CB -0.419 38.000 38.487 -0.112 0.000 1.236 100 N HN 0.308 nan 8.380 nan 0.000 0.509 101 Y N 0.507 121.116 120.300 0.515 0.000 2.411 101 Y HA 0.168 4.719 4.550 0.001 0.000 0.333 101 Y C 1.427 177.560 175.900 0.389 0.000 1.186 101 Y CA -1.374 56.860 58.100 0.223 0.000 1.381 101 Y CB 0.277 38.605 38.460 -0.219 0.000 1.273 101 Y HN 0.083 nan 8.280 nan 0.000 0.546 102 c N 5.328 124.187 118.600 0.431 0.000 2.665 102 c HA 0.304 4.875 4.570 0.002 0.000 0.416 102 c C 0.633 174.848 174.090 0.209 0.000 1.305 102 c CA -0.350 56.152 56.329 0.288 0.000 1.903 102 c CB -0.737 41.875 42.510 0.170 0.000 2.704 102 c HN 0.694 nan 8.230 nan 0.000 0.629 103 R N 1.786 122.234 120.500 -0.086 0.000 2.752 103 R HA 0.372 4.713 4.340 0.002 0.000 0.271 103 R C -1.143 174.763 176.300 -0.657 0.000 1.026 103 R CA -0.708 55.207 56.100 -0.309 0.000 0.901 103 R CB 1.132 31.118 30.300 -0.524 0.000 1.243 103 R HN 0.659 nan 8.270 nan 0.000 0.463 104 N N 1.350 119.780 118.700 -0.450 0.000 2.711 104 N HA 0.209 4.950 4.740 0.002 0.000 0.263 104 N C -2.122 173.359 175.510 -0.049 0.000 1.667 104 N CA -1.503 51.399 53.050 -0.247 0.000 0.785 104 N CB 0.841 39.328 38.487 0.000 0.000 1.231 104 N HN 0.158 nan 8.380 nan 0.000 0.503 105 P HA 0.037 nan 4.420 nan 0.000 0.229 105 P C -0.226 176.980 177.300 -0.157 0.000 1.160 105 P CA 0.914 63.879 63.100 -0.225 0.000 0.777 105 P CB 0.210 31.530 31.700 -0.633 0.000 0.814 106 D N -0.905 119.423 120.400 -0.121 0.000 2.892 106 D HA 0.007 4.648 4.640 0.002 0.000 0.291 106 D C -0.266 176.050 176.300 0.026 0.000 1.341 106 D CA -0.973 53.013 54.000 -0.022 0.000 0.844 106 D CB -1.575 39.287 40.800 0.103 0.000 1.093 106 D HN -0.068 nan 8.370 nan 0.000 0.480 107 N N 1.944 120.630 118.700 -0.024 0.000 2.698 107 N HA -0.197 4.544 4.740 0.002 0.000 0.258 107 N C -0.128 175.388 175.510 0.010 0.000 0.978 107 N CA 0.515 53.542 53.050 -0.039 0.000 0.777 107 N CB -0.343 38.063 38.487 -0.135 0.000 0.907 107 N HN 0.433 nan 8.380 nan 0.000 0.543 108 R N 0.970 121.506 120.500 0.061 0.000 2.747 108 R HA 0.153 4.494 4.340 0.002 0.000 0.278 108 R C 1.735 178.050 176.300 0.025 0.000 1.153 108 R CA -0.384 55.717 56.100 0.002 0.000 1.206 108 R CB 0.332 30.597 30.300 -0.058 0.000 1.161 108 R HN 0.309 nan 8.270 nan 0.000 0.589 109 R N 0.669 121.174 120.500 0.007 0.000 2.152 109 R HA -0.111 4.230 4.340 0.002 0.000 0.232 109 R C 0.495 176.813 176.300 0.029 0.000 1.117 109 R CA 1.364 57.480 56.100 0.028 0.000 0.981 109 R CB -0.088 30.226 30.300 0.024 0.000 0.870 109 R HN 0.557 nan 8.270 nan 0.000 0.451 110 R N -0.711 119.779 120.500 -0.017 0.000 2.752 110 R HA 0.397 4.738 4.340 0.002 0.000 0.271 110 R C -3.196 173.016 176.300 -0.147 0.000 1.026 110 R CA -2.360 53.622 56.100 -0.197 0.000 0.901 110 R CB 0.395 30.572 30.300 -0.205 0.000 1.243 110 R HN -0.295 nan 8.270 nan 0.000 0.463 111 P HA -0.095 nan 4.420 nan 0.000 0.261 111 P C -0.825 176.447 177.300 -0.047 0.000 1.173 111 P CA 0.430 63.344 63.100 -0.310 0.000 0.760 111 P CB 0.246 31.575 31.700 -0.619 0.000 0.783 112 W N 2.528 123.776 121.300 -0.086 0.000 3.069 112 W HA 0.678 5.339 4.660 0.002 0.000 0.390 112 W C -1.394 175.159 176.519 0.058 0.000 1.130 112 W CA -0.853 56.468 57.345 -0.040 0.000 1.138 112 W CB 0.494 29.909 29.460 -0.075 0.000 1.497 112 W HN 0.643 nan 8.180 nan 0.000 0.600 113 c N -1.061 117.808 118.600 0.449 0.000 3.231 113 c HA 0.602 5.173 4.570 0.002 0.000 0.343 113 c C -1.442 172.748 174.090 0.165 0.000 1.349 113 c CA -1.018 55.392 56.329 0.135 0.000 1.209 113 c CB 0.567 43.084 42.510 0.013 0.000 1.475 113 c HN 0.655 nan 8.230 nan 0.000 0.460 114 Y N 1.109 121.445 120.300 0.061 0.000 2.335 114 Y HA 0.595 5.146 4.550 0.001 0.000 0.331 114 Y C 0.674 176.548 175.900 -0.044 0.000 1.094 114 Y CA 0.004 58.126 58.100 0.036 0.000 1.253 114 Y CB 1.000 39.420 38.460 -0.067 0.000 1.203 114 Y HN 0.656 nan 8.280 nan 0.000 0.508 115 V N 2.534 122.540 119.914 0.154 0.000 2.760 115 V HA 0.279 4.400 4.120 0.002 0.000 0.309 115 V C -0.726 175.402 176.094 0.056 0.000 1.077 115 V CA -1.282 61.060 62.300 0.069 0.000 0.910 115 V CB 1.908 33.767 31.823 0.059 0.000 1.008 115 V HN 0.449 nan 8.190 nan 0.000 0.424 116 Q N 2.547 122.362 119.800 0.025 0.000 2.402 116 Q HA 0.481 4.822 4.340 0.002 0.000 0.238 116 Q C -0.873 175.136 176.000 0.015 0.000 1.126 116 Q CA 0.242 56.053 55.803 0.013 0.000 0.904 116 Q CB 1.026 29.761 28.738 -0.005 0.000 1.357 116 Q HN 0.757 nan 8.270 nan 0.000 0.491 117 V N 4.368 124.294 119.914 0.021 0.000 2.447 117 V HA 0.863 4.984 4.120 0.002 0.000 0.292 117 V C 0.115 176.217 176.094 0.013 0.000 1.021 117 V CA 0.754 63.063 62.300 0.017 0.000 0.850 117 V CB 0.666 32.501 31.823 0.020 0.000 1.005 117 V HN 0.955 nan 8.190 nan 0.000 0.426 118 G N 5.221 114.025 108.800 0.007 0.000 2.542 118 G HA2 -0.201 3.760 3.960 0.002 0.000 0.235 118 G HA3 -0.201 3.760 3.960 0.002 0.000 0.235 118 G C -0.057 174.844 174.900 0.001 0.000 1.286 118 G CA 0.112 45.215 45.100 0.004 0.000 0.904 118 G HN 0.992 nan 8.290 nan 0.000 0.577 119 L N 0.471 121.693 121.223 -0.001 0.000 2.452 119 L HA 0.316 4.657 4.340 0.002 0.000 0.194 119 L C 1.208 178.073 176.870 -0.008 0.000 1.251 119 L CA 0.295 55.131 54.840 -0.007 0.000 2.559 119 L CB -0.824 41.230 42.059 -0.008 0.000 2.362 119 L HN 0.683 nan 8.230 nan 0.000 1.086 120 K N 2.504 122.898 120.400 -0.010 0.000 2.378 120 K HA -0.121 4.200 4.320 0.002 0.000 0.250 120 K C -2.358 174.247 176.600 0.009 0.000 1.125 120 K CA -0.282 56.001 56.287 -0.007 0.000 1.192 120 K CB -1.095 31.404 32.500 -0.001 0.000 0.751 120 K HN 0.178 nan 8.250 nan 0.000 0.502 121 P HA 0.192 nan 4.420 nan 0.000 0.281 121 P C -0.828 176.540 177.300 0.114 0.000 1.249 121 P CA -0.675 62.454 63.100 0.048 0.000 0.810 121 P CB 0.955 32.675 31.700 0.033 0.000 1.008 122 L N 2.461 123.758 121.223 0.124 0.000 2.331 122 L HA 0.415 4.756 4.340 0.002 0.000 0.275 122 L C -0.056 176.906 176.870 0.153 0.000 1.022 122 L CA -0.942 53.970 54.840 0.119 0.000 0.812 122 L CB 1.999 44.091 42.059 0.056 0.000 1.257 122 L HN 0.179 nan 8.230 nan 0.000 0.435 123 V N 4.255 124.218 119.914 0.081 0.000 2.614 123 V HA 0.416 4.537 4.120 0.002 0.000 0.291 123 V C -0.795 175.280 176.094 -0.032 0.000 1.049 123 V CA -0.115 62.154 62.300 -0.053 0.000 1.038 123 V CB 1.043 32.585 31.823 -0.468 0.000 0.980 123 V HN 0.790 nan 8.190 nan 0.000 0.481 124 Q N 4.453 124.295 119.800 0.071 0.000 2.274 124 Q HA 0.418 4.759 4.340 0.002 0.000 0.268 124 Q C -0.615 175.464 176.000 0.132 0.000 1.015 124 Q CA -0.442 55.403 55.803 0.069 0.000 0.775 124 Q CB 2.165 30.948 28.738 0.074 0.000 1.256 124 Q HN 0.920 nan 8.270 nan 0.000 0.442 125 E N 0.839 121.085 120.200 0.077 0.000 2.534 125 E HA -0.028 4.323 4.350 0.002 0.000 0.264 125 E C -0.122 176.531 176.600 0.088 0.000 0.981 125 E CA 0.423 56.881 56.400 0.095 0.000 0.948 125 E CB 0.627 30.348 29.700 0.035 0.000 0.934 125 E HN 0.546 nan 8.360 nan 0.000 0.459 126 c N 4.025 122.670 118.600 0.074 0.000 2.435 126 c HA 0.417 4.988 4.570 0.002 0.000 0.333 126 c C 0.566 174.683 174.090 0.046 0.000 1.202 126 c CA -0.983 55.383 56.329 0.060 0.000 1.830 126 c CB 0.480 43.024 42.510 0.056 0.000 2.326 126 c HN 0.914 nan 8.230 nan 0.000 0.507 127 M N 5.114 124.757 119.600 0.072 0.000 3.413 127 M HA 0.264 4.745 4.480 0.002 0.000 0.252 127 M C -0.551 175.837 176.300 0.146 0.000 1.804 127 M CA 0.739 56.102 55.300 0.105 0.000 1.716 127 M CB -1.394 31.268 32.600 0.103 0.000 1.572 127 M HN 0.690 nan 8.290 nan 0.000 0.496 128 V N 3.028 123.052 119.914 0.183 0.000 3.147 128 V HA 0.432 4.553 4.120 0.002 0.000 0.299 128 V C -1.411 174.933 176.094 0.415 0.000 1.302 128 V CA -0.902 61.557 62.300 0.265 0.000 1.015 128 V CB 2.348 34.187 31.823 0.027 0.000 1.086 128 V HN 0.640 nan 8.190 nan 0.000 0.437 129 H N 2.215 121.355 119.070 0.116 0.000 2.463 129 H HA 0.556 5.113 4.556 0.002 0.000 0.332 129 H C -0.578 174.676 175.328 -0.123 0.000 1.127 129 H CA -0.579 55.496 56.048 0.045 0.000 1.238 129 H CB 1.271 31.036 29.762 0.004 0.000 1.478 129 H HN 0.646 nan 8.280 nan 0.000 0.499 130 D N 1.047 121.303 120.400 -0.240 0.000 2.308 130 D HA 0.026 4.667 4.640 0.002 0.000 0.251 130 D C 0.428 176.555 176.300 -0.287 0.000 1.127 130 D CA -0.430 53.163 54.000 -0.677 0.000 0.876 130 D CB 0.888 41.368 40.800 -0.533 0.000 1.176 130 D HN 0.522 nan 8.370 nan 0.000 0.446 131 c N 3.481 121.917 118.600 -0.273 0.000 2.460 131 c HA 0.237 4.808 4.570 0.002 0.000 0.291 131 c C 1.459 175.497 174.090 -0.086 0.000 1.493 131 c CA -0.065 56.194 56.329 -0.116 0.000 1.748 131 c CB -2.048 40.413 42.510 -0.081 0.000 1.656 131 c HN 0.607 nan 8.230 nan 0.000 0.576 132 A N 0.000 122.754 122.820 -0.110 0.000 2.254 132 A HA 0.000 4.321 4.320 0.002 0.000 0.244 132 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 132 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486