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 2j1u_1_A DATA FIRST_RESID 10 DATA SEQUENCE KFNDGNLNIA YAKPTTQSSV DYNGDPNRAV DGNRNGNFNS GSVTHTRADN DATA SEQUENCE PSWWEVDLKK MDKVGLVKIY NRTDAETQRL SNFDVILYDN NRNEVAKKHV DATA SEQUENCE NNLSGESVSL DFKEKGARYI KVKLLTSGVP LSLAEVEVFR E 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.054 176.600 -0.911 0.000 0.988 10 K CA 0.000 55.652 56.287 -1.058 0.000 0.838 10 K CB 0.000 31.985 32.500 -0.859 0.000 1.064 11 F N 1.667 121.546 119.950 -0.119 0.000 2.532 11 F HA 0.579 5.102 4.527 -0.006 0.000 0.321 11 F C -0.257 175.579 175.800 0.060 0.000 1.089 11 F CA -0.755 57.253 58.000 0.013 0.000 0.926 11 F CB 1.642 40.640 39.000 -0.003 0.000 1.168 11 F HN -0.022 nan 8.300 nan 0.000 0.459 12 N N 2.026 120.943 118.700 0.363 0.000 2.616 12 N HA 0.180 4.916 4.740 -0.007 0.000 0.281 12 N C -1.514 174.054 175.510 0.097 0.000 1.145 12 N CA -0.658 52.540 53.050 0.247 0.000 0.919 12 N CB 1.748 40.479 38.487 0.407 0.000 1.509 12 N HN 0.628 nan 8.380 nan 0.000 0.537 13 D N 0.999 121.426 120.400 0.045 0.000 2.911 13 D HA -0.160 4.476 4.640 -0.007 0.000 0.227 13 D C 1.011 177.294 176.300 -0.028 0.000 1.164 13 D CA 1.673 55.659 54.000 -0.023 0.000 0.782 13 D CB -1.180 39.566 40.800 -0.089 0.000 1.094 13 D HN 0.996 nan 8.370 nan 0.000 0.425 14 G N -0.989 107.825 108.800 0.023 0.000 2.179 14 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.260 14 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.260 14 G C -0.026 174.914 174.900 0.066 0.000 0.977 14 G CA 0.200 45.300 45.100 0.000 0.000 0.641 14 G HN 0.580 nan 8.290 nan 0.000 0.533 15 N N -0.299 118.491 118.700 0.151 0.000 2.361 15 N HA 0.590 5.326 4.740 -0.007 0.000 0.302 15 N C -0.400 175.456 175.510 0.578 0.000 1.074 15 N CA -0.899 52.303 53.050 0.253 0.000 0.850 15 N CB 1.998 40.483 38.487 -0.005 0.000 1.228 15 N HN 0.187 nan 8.380 nan 0.000 0.491 16 L N 2.457 124.004 121.223 0.539 0.000 2.418 16 L HA 0.164 4.500 4.340 -0.007 0.000 0.274 16 L C -0.097 176.912 176.870 0.232 0.000 1.135 16 L CA -0.116 54.946 54.840 0.370 0.000 0.870 16 L CB -0.125 42.104 42.059 0.284 0.000 1.154 16 L HN 0.528 nan 8.230 nan 0.000 0.462 17 N N 5.206 123.894 118.700 -0.021 0.000 2.482 17 N HA 0.058 4.794 4.740 -0.007 0.000 0.242 17 N C 1.030 176.419 175.510 -0.202 0.000 1.100 17 N CA -0.169 52.661 53.050 -0.366 0.000 0.946 17 N CB 0.186 38.501 38.487 -0.286 0.000 1.227 17 N HN 0.718 nan 8.380 nan 0.000 0.508 18 I N 0.530 120.994 120.570 -0.176 0.000 3.176 18 I HA 0.043 4.209 4.170 -0.007 0.000 0.275 18 I C 1.266 177.350 176.117 -0.055 0.000 1.298 18 I CA 0.664 61.917 61.300 -0.077 0.000 1.445 18 I CB -0.073 37.899 38.000 -0.047 0.000 1.075 18 I HN 0.355 nan 8.210 nan 0.000 0.482 19 A N 0.566 123.347 122.820 -0.066 0.000 2.123 19 A HA -0.014 4.302 4.320 -0.007 0.000 0.214 19 A C 1.127 178.736 177.584 0.041 0.000 1.152 19 A CA -0.148 51.891 52.037 0.003 0.000 0.728 19 A CB -0.636 18.393 19.000 0.049 0.000 0.814 19 A HN 0.621 nan 8.150 nan 0.000 0.464 20 Y N 0.659 120.906 120.300 -0.088 0.000 2.721 20 Y HA 0.202 4.748 4.550 -0.005 0.000 0.329 20 Y C 1.118 176.988 175.900 -0.050 0.000 1.211 20 Y CA 0.175 58.232 58.100 -0.072 0.000 1.512 20 Y CB 0.196 38.581 38.460 -0.125 0.000 1.249 20 Y HN 0.721 nan 8.280 nan 0.000 0.549 21 A N 3.225 125.648 122.820 -0.662 0.000 2.979 21 A HA -0.239 4.077 4.320 -0.007 0.000 0.260 21 A C 0.555 177.988 177.584 -0.252 0.000 1.282 21 A CA 0.996 52.678 52.037 -0.591 0.000 0.971 21 A CB -1.951 16.540 19.000 -0.847 0.000 1.124 21 A HN 0.606 nan 8.150 nan 0.000 0.826 22 K N -0.268 120.044 120.400 -0.147 0.000 2.168 22 K HA 0.458 4.774 4.320 -0.007 0.000 0.258 22 K C -2.596 173.962 176.600 -0.069 0.000 1.010 22 K CA -1.893 54.342 56.287 -0.088 0.000 0.929 22 K CB -0.114 32.349 32.500 -0.061 0.000 0.998 22 K HN 0.213 nan 8.250 nan 0.000 0.479 23 P HA 0.009 nan 4.420 nan 0.000 0.265 23 P C -0.456 176.800 177.300 -0.073 0.000 1.193 23 P CA 0.203 63.272 63.100 -0.052 0.000 0.765 23 P CB 0.354 32.031 31.700 -0.038 0.000 0.823 24 T N -0.766 113.741 114.554 -0.079 0.000 2.916 24 T HA 0.835 5.181 4.350 -0.007 0.000 0.292 24 T C -0.421 174.189 174.700 -0.150 0.000 1.055 24 T CA -0.687 61.302 62.100 -0.186 0.000 1.009 24 T CB 1.712 70.505 68.868 -0.125 0.000 1.118 24 T HN 0.454 nan 8.240 nan 0.000 0.497 25 T N -1.006 113.405 114.554 -0.238 0.000 2.864 25 T HA 0.798 5.144 4.350 -0.007 0.000 0.299 25 T C -1.187 173.417 174.700 -0.160 0.000 1.166 25 T CA -0.945 61.099 62.100 -0.093 0.000 1.007 25 T CB 2.140 71.052 68.868 0.074 0.000 1.219 25 T HN 1.122 nan 8.240 nan 0.000 0.506 26 Q N -0.289 119.358 119.800 -0.255 0.000 2.707 26 Q HA 0.579 4.915 4.340 -0.007 0.000 0.307 26 Q C 0.678 175.941 176.000 -1.228 0.000 0.934 26 Q CA -0.602 54.805 55.803 -0.660 0.000 0.753 26 Q CB 0.964 29.590 28.738 -0.186 0.000 1.478 26 Q HN 0.651 nan 8.270 nan 0.000 0.458 27 S N -0.068 114.660 115.700 -1.619 0.000 2.399 27 S HA -0.002 4.464 4.470 -0.007 0.000 0.231 27 S C 0.731 175.031 174.600 -0.501 0.000 1.022 27 S CA 0.976 58.394 58.200 -1.303 0.000 0.983 27 S CB -0.486 61.995 63.200 -1.198 0.000 0.803 27 S HN 0.996 nan 8.310 nan 0.000 0.480 28 S N -1.465 114.019 115.700 -0.360 0.000 2.663 28 S HA 0.594 5.060 4.470 -0.007 0.000 0.264 28 S C -1.519 173.014 174.600 -0.112 0.000 1.112 28 S CA -0.843 57.250 58.200 -0.178 0.000 0.823 28 S CB 1.164 64.286 63.200 -0.130 0.000 1.111 28 S HN 0.395 nan 8.310 nan 0.000 0.476 29 V N 1.209 121.085 119.914 -0.063 0.000 2.656 29 V HA 0.792 4.908 4.120 -0.007 0.000 0.307 29 V C -1.134 174.936 176.094 -0.040 0.000 1.051 29 V CA -0.392 61.900 62.300 -0.013 0.000 0.893 29 V CB 1.789 33.613 31.823 0.002 0.000 0.999 29 V HN 0.985 nan 8.190 nan 0.000 0.426 30 D N 1.017 121.408 120.400 -0.015 0.000 2.547 30 D HA 0.495 5.131 4.640 -0.007 0.000 0.231 30 D C -0.418 175.813 176.300 -0.115 0.000 1.099 30 D CA -0.449 53.422 54.000 -0.214 0.000 0.901 30 D CB 1.473 42.074 40.800 -0.332 0.000 1.478 30 D HN 0.563 nan 8.370 nan 0.000 0.471 31 Y N 1.256 121.498 120.300 -0.095 0.000 3.396 31 Y HA -0.341 4.208 4.550 -0.001 0.000 0.214 31 Y C 0.822 176.795 175.900 0.122 0.000 1.203 31 Y CA 0.495 58.589 58.100 -0.011 0.000 1.401 31 Y CB -1.887 36.505 38.460 -0.112 0.000 1.409 31 Y HN 0.456 nan 8.280 nan 0.000 0.594 32 N N -2.564 116.225 118.700 0.148 0.000 2.714 32 N HA -0.178 4.558 4.740 -0.007 0.000 0.250 32 N C 0.671 176.273 175.510 0.153 0.000 1.117 32 N CA 1.249 54.367 53.050 0.114 0.000 0.719 32 N CB -1.209 37.322 38.487 0.074 0.000 1.081 32 N HN 0.805 nan 8.380 nan 0.000 0.557 33 G N 0.449 109.407 108.800 0.264 0.000 3.316 33 G HA2 0.126 4.082 3.960 -0.007 0.000 0.255 33 G HA3 0.126 4.082 3.960 -0.007 0.000 0.255 33 G C 0.144 175.169 174.900 0.207 0.000 0.880 33 G CA -0.323 44.974 45.100 0.328 0.000 1.956 33 G HN 0.166 nan 8.290 nan 0.000 0.634 34 D N 1.740 122.217 120.400 0.129 0.000 2.400 34 D HA 0.025 4.661 4.640 -0.007 0.000 0.238 34 D C -1.086 175.306 176.300 0.153 0.000 1.157 34 D CA -1.137 52.927 54.000 0.107 0.000 0.889 34 D CB 1.768 42.607 40.800 0.065 0.000 1.199 34 D HN 0.131 nan 8.370 nan 0.000 0.436 35 P HA -0.151 nan 4.420 nan 0.000 0.220 35 P C 0.797 178.332 177.300 0.391 0.000 1.148 35 P CA 1.091 64.410 63.100 0.365 0.000 0.803 35 P CB -0.087 31.738 31.700 0.208 0.000 0.782 36 N N -0.063 118.753 118.700 0.193 0.000 2.520 36 N HA -0.091 4.645 4.740 -0.007 0.000 0.185 36 N C 1.765 177.342 175.510 0.111 0.000 1.068 36 N CA 0.072 53.205 53.050 0.138 0.000 0.911 36 N CB -0.420 38.096 38.487 0.049 0.000 0.961 36 N HN 0.045 nan 8.380 nan 0.000 0.446 37 R N 0.056 120.620 120.500 0.107 0.000 2.189 37 R HA 0.027 4.363 4.340 -0.007 0.000 0.223 37 R C 1.716 178.038 176.300 0.037 0.000 1.092 37 R CA 1.095 57.228 56.100 0.054 0.000 0.989 37 R CB -0.090 30.232 30.300 0.035 0.000 0.876 37 R HN 0.361 nan 8.270 nan 0.000 0.457 38 A N 0.608 123.464 122.820 0.059 0.000 2.251 38 A HA 0.040 4.356 4.320 -0.007 0.000 0.209 38 A C 1.398 179.023 177.584 0.068 0.000 1.187 38 A CA 0.401 52.411 52.037 -0.046 0.000 0.823 38 A CB 0.359 19.107 19.000 -0.420 0.000 0.846 38 A HN 0.188 nan 8.150 nan 0.000 0.486 39 V N -2.711 117.283 119.914 0.133 0.000 2.991 39 V HA 0.216 4.332 4.120 -0.007 0.000 0.355 39 V C 0.170 176.295 176.094 0.052 0.000 1.384 39 V CA 0.315 62.685 62.300 0.116 0.000 1.171 39 V CB -0.051 31.845 31.823 0.121 0.000 1.190 39 V HN 0.359 nan 8.190 nan 0.000 0.540 40 D N 0.473 120.921 120.400 0.079 0.000 2.328 40 D HA 0.271 4.907 4.640 -0.007 0.000 0.221 40 D C 1.663 178.129 176.300 0.277 0.000 1.072 40 D CA 0.582 54.643 54.000 0.103 0.000 0.850 40 D CB 0.382 41.212 40.800 0.049 0.000 0.922 40 D HN 0.940 nan 8.370 nan 0.000 0.516 41 G N 0.379 109.349 108.800 0.283 0.000 2.179 41 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.260 41 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.260 41 G C 0.027 174.929 174.900 0.004 0.000 0.977 41 G CA 0.088 45.267 45.100 0.133 0.000 0.641 41 G HN 0.597 nan 8.290 nan 0.000 0.533 42 N N 0.010 118.710 118.700 -0.001 0.000 2.476 42 N HA 0.481 5.217 4.740 -0.007 0.000 0.257 42 N C 1.191 176.640 175.510 -0.101 0.000 0.970 42 N CA -0.850 52.171 53.050 -0.048 0.000 0.938 42 N CB 0.626 39.099 38.487 -0.023 0.000 1.144 42 N HN 0.314 nan 8.380 nan 0.000 0.500 43 R N 1.934 122.331 120.500 -0.172 0.000 2.310 43 R HA 0.094 4.430 4.340 -0.007 0.000 0.202 43 R C 0.221 176.445 176.300 -0.126 0.000 0.933 43 R CA -0.086 55.852 56.100 -0.271 0.000 1.054 43 R CB -0.225 29.745 30.300 -0.549 0.000 0.985 43 R HN 0.577 nan 8.270 nan 0.000 0.489 44 N N 0.564 119.219 118.700 -0.075 0.000 2.414 44 N HA -0.064 4.672 4.740 -0.007 0.000 0.268 44 N C 0.853 176.354 175.510 -0.014 0.000 1.286 44 N CA -0.244 52.785 53.050 -0.035 0.000 0.896 44 N CB 0.732 39.198 38.487 -0.035 0.000 1.093 44 N HN 0.200 nan 8.380 nan 0.000 0.480 45 G N 2.820 111.628 108.800 0.014 0.000 3.141 45 G HA2 -0.129 3.827 3.960 -0.007 0.000 0.218 45 G HA3 -0.129 3.827 3.960 -0.007 0.000 0.218 45 G C 0.454 175.384 174.900 0.051 0.000 1.170 45 G CA -0.270 44.853 45.100 0.038 0.000 0.769 45 G HN 0.588 nan 8.290 nan 0.000 0.546 46 N N 0.719 119.438 118.700 0.032 0.000 2.405 46 N HA 0.044 4.780 4.740 -0.007 0.000 0.260 46 N C 0.826 176.366 175.510 0.049 0.000 1.152 46 N CA -0.776 52.301 53.050 0.046 0.000 0.948 46 N CB 0.319 38.817 38.487 0.018 0.000 1.111 46 N HN 0.097 nan 8.380 nan 0.000 0.485 47 F N 4.637 124.580 119.950 -0.011 0.000 2.161 47 F HA -0.158 4.364 4.527 -0.008 0.000 0.300 47 F C 1.579 177.372 175.800 -0.012 0.000 1.089 47 F CA 1.408 59.406 58.000 -0.003 0.000 1.282 47 F CB 0.166 39.169 39.000 0.005 0.000 1.010 47 F HN 0.544 nan 8.300 nan 0.000 0.485 48 N N -0.151 118.525 118.700 -0.041 0.000 2.512 48 N HA -0.097 4.639 4.740 -0.007 0.000 0.183 48 N C 1.523 176.944 175.510 -0.148 0.000 1.073 48 N CA 1.183 54.177 53.050 -0.093 0.000 0.911 48 N CB -0.159 38.338 38.487 0.018 0.000 0.964 48 N HN 0.269 nan 8.380 nan 0.000 0.447 49 S N -0.747 114.869 115.700 -0.140 0.000 2.548 49 S HA 0.222 4.688 4.470 -0.007 0.000 0.215 49 S C 1.495 176.006 174.600 -0.148 0.000 0.976 49 S CA 0.480 58.612 58.200 -0.112 0.000 0.908 49 S CB 0.694 63.855 63.200 -0.066 0.000 0.781 49 S HN 0.545 nan 8.310 nan 0.000 0.519 50 G N 1.029 109.678 108.800 -0.251 0.000 2.179 50 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.220 50 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.220 50 G C 0.585 175.379 174.900 -0.177 0.000 0.990 50 G CA 0.281 45.233 45.100 -0.247 0.000 0.646 50 G HN 0.441 nan 8.290 nan 0.000 0.517 51 S N -0.250 115.365 115.700 -0.141 0.000 2.601 51 S HA 0.589 5.055 4.470 -0.007 0.000 0.244 51 S C 0.242 174.812 174.600 -0.049 0.000 1.001 51 S CA 0.385 58.541 58.200 -0.074 0.000 0.984 51 S CB 0.260 63.429 63.200 -0.053 0.000 0.842 51 S HN 0.630 nan 8.310 nan 0.000 0.474 52 V N 2.521 122.402 119.914 -0.055 0.000 2.604 52 V HA 0.470 4.586 4.120 -0.007 0.000 0.305 52 V C 0.608 176.805 176.094 0.171 0.000 1.043 52 V CA -0.912 61.427 62.300 0.065 0.000 0.888 52 V CB 1.661 33.595 31.823 0.185 0.000 0.995 52 V HN 0.522 nan 8.190 nan 0.000 0.429 53 T N 0.481 115.112 114.554 0.128 0.000 2.788 53 T HA 0.423 4.769 4.350 -0.007 0.000 0.287 53 T C -0.388 174.492 174.700 0.301 0.000 1.007 53 T CA -0.245 61.965 62.100 0.183 0.000 1.005 53 T CB 0.948 69.855 68.868 0.065 0.000 1.012 53 T HN 0.783 nan 8.240 nan 0.000 0.530 54 H N 0.414 119.587 119.070 0.172 0.000 3.188 54 H HA 0.300 4.851 4.556 -0.008 0.000 0.325 54 H C -0.457 174.904 175.328 0.054 0.000 1.033 54 H CA -0.311 55.798 56.048 0.102 0.000 1.443 54 H CB 1.587 31.434 29.762 0.143 0.000 1.968 54 H HN 1.109 nan 8.280 nan 0.000 0.449 55 T N 1.766 116.383 114.554 0.104 0.000 2.862 55 T HA 0.589 4.935 4.350 -0.007 0.000 0.276 55 T C 0.820 175.597 174.700 0.128 0.000 0.974 55 T CA -0.918 61.212 62.100 0.051 0.000 0.966 55 T CB 1.697 70.516 68.868 -0.083 0.000 1.072 55 T HN 0.509 nan 8.240 nan 0.000 0.538 56 R N -0.045 120.467 120.500 0.019 0.000 2.747 56 R HA 0.536 4.872 4.340 -0.007 0.000 0.278 56 R C 0.332 176.632 176.300 -0.000 0.000 1.153 56 R CA -0.483 55.620 56.100 0.004 0.000 1.206 56 R CB 0.072 30.344 30.300 -0.047 0.000 1.161 56 R HN 0.797 nan 8.270 nan 0.000 0.589 57 A N 1.921 124.743 122.820 0.004 0.000 2.922 57 A HA 0.121 4.437 4.320 -0.007 0.000 0.298 57 A C -0.686 176.899 177.584 0.002 0.000 1.588 57 A CA -0.460 51.581 52.037 0.007 0.000 1.288 57 A CB -0.452 18.559 19.000 0.018 0.000 1.130 57 A HN 0.493 nan 8.150 nan 0.000 0.557 58 D N 0.443 120.839 120.400 -0.006 0.000 2.466 58 D HA 0.173 4.809 4.640 -0.007 0.000 0.262 58 D C -0.117 176.207 176.300 0.040 0.000 1.177 58 D CA -0.224 53.778 54.000 0.004 0.000 1.035 58 D CB 0.663 41.442 40.800 -0.035 0.000 1.105 58 D HN 0.414 nan 8.370 nan 0.000 0.551 59 N N 0.886 119.624 118.700 0.064 0.000 2.918 59 N HA 0.254 4.990 4.740 -0.007 0.000 0.270 59 N C -2.646 172.939 175.510 0.124 0.000 1.536 59 N CA -1.264 51.835 53.050 0.081 0.000 0.877 59 N CB 0.288 38.811 38.487 0.060 0.000 1.190 59 N HN 0.133 nan 8.380 nan 0.000 0.492 60 P HA 0.457 nan 4.420 nan 0.000 0.286 60 P C -0.499 176.912 177.300 0.184 0.000 1.292 60 P CA -0.514 62.680 63.100 0.157 0.000 0.842 60 P CB 1.020 32.823 31.700 0.171 0.000 1.207 61 S N 0.643 116.404 115.700 0.101 0.000 2.562 61 S HA 0.380 4.846 4.470 -0.007 0.000 0.281 61 S C -0.197 174.500 174.600 0.161 0.000 1.333 61 S CA -0.232 57.978 58.200 0.017 0.000 1.052 61 S CB -0.262 62.928 63.200 -0.017 0.000 0.884 61 S HN 0.535 nan 8.310 nan 0.000 0.506 62 W N 1.188 122.546 121.300 0.096 0.000 3.066 62 W HA 0.622 5.276 4.660 -0.011 0.000 0.330 62 W C -2.125 174.518 176.519 0.206 0.000 1.253 62 W CA -1.293 56.137 57.345 0.141 0.000 1.187 62 W CB 0.764 30.290 29.460 0.110 0.000 1.434 62 W HN 0.730 nan 8.180 nan 0.000 0.572 63 W N 2.104 123.685 121.300 0.468 0.000 3.217 63 W HA 0.587 5.243 4.660 -0.007 0.000 0.323 63 W C -1.877 174.899 176.519 0.429 0.000 1.216 63 W CA -0.563 56.971 57.345 0.315 0.000 1.194 63 W CB 2.178 31.703 29.460 0.108 0.000 1.397 63 W HN 0.571 nan 8.180 nan 0.000 0.537 64 E N 3.713 123.549 120.200 -0.607 0.000 2.343 64 E HA 0.516 4.862 4.350 -0.007 0.000 0.278 64 E C -2.199 173.736 176.600 -1.108 0.000 0.910 64 E CA -0.849 55.194 56.400 -0.595 0.000 0.757 64 E CB 2.615 32.235 29.700 -0.133 0.000 1.218 64 E HN 0.360 nan 8.360 nan 0.000 0.435 65 V N 2.728 122.211 119.914 -0.718 0.000 2.581 65 V HA 0.475 4.591 4.120 -0.007 0.000 0.303 65 V C -1.394 174.654 176.094 -0.076 0.000 1.041 65 V CA -0.391 61.692 62.300 -0.361 0.000 0.907 65 V CB 1.905 33.663 31.823 -0.108 0.000 0.994 65 V HN 0.754 nan 8.190 nan 0.000 0.442 66 D N 4.567 124.934 120.400 -0.056 0.000 2.440 66 D HA 0.326 4.962 4.640 -0.007 0.000 0.239 66 D C 0.712 176.922 176.300 -0.150 0.000 1.084 66 D CA -0.287 53.667 54.000 -0.076 0.000 0.843 66 D CB 1.572 42.408 40.800 0.060 0.000 1.097 66 D HN 0.490 nan 8.370 nan 0.000 0.531 67 L N 3.300 124.391 121.223 -0.219 0.000 2.551 67 L HA 0.030 4.366 4.340 -0.007 0.000 0.228 67 L C 1.470 178.249 176.870 -0.153 0.000 1.153 67 L CA 0.242 54.987 54.840 -0.158 0.000 0.851 67 L CB -0.379 41.592 42.059 -0.148 0.000 0.959 67 L HN 0.561 nan 8.230 nan 0.000 0.451 68 K N -1.359 118.922 120.400 -0.198 0.000 3.263 68 K HA -0.175 4.141 4.320 -0.007 0.000 0.334 68 K C 0.027 176.544 176.600 -0.139 0.000 0.718 68 K CA 1.489 57.691 56.287 -0.142 0.000 1.468 68 K CB -0.864 31.586 32.500 -0.084 0.000 1.215 68 K HN 0.278 nan 8.250 nan 0.000 0.478 69 K N 0.319 120.633 120.400 -0.143 0.000 2.482 69 K HA 0.466 4.782 4.320 -0.007 0.000 0.257 69 K C -0.287 176.235 176.600 -0.131 0.000 0.969 69 K CA -1.027 55.191 56.287 -0.114 0.000 0.842 69 K CB 1.435 33.894 32.500 -0.068 0.000 1.359 69 K HN -0.144 nan 8.250 nan 0.000 0.441 70 M N 1.585 121.125 119.600 -0.100 0.000 2.252 70 M HA 0.079 4.555 4.480 -0.007 0.000 0.329 70 M C -0.289 175.976 176.300 -0.058 0.000 1.101 70 M CA 0.973 56.223 55.300 -0.082 0.000 1.117 70 M CB -0.146 32.425 32.600 -0.048 0.000 1.563 70 M HN 0.630 nan 8.290 nan 0.000 0.445 71 D N 0.962 121.331 120.400 -0.051 0.000 2.615 71 D HA 0.350 4.986 4.640 -0.007 0.000 0.267 71 D C -1.338 174.955 176.300 -0.010 0.000 1.236 71 D CA -0.581 53.403 54.000 -0.025 0.000 0.839 71 D CB 2.017 42.801 40.800 -0.027 0.000 1.380 71 D HN 0.387 nan 8.370 nan 0.000 0.433 72 K N 0.683 121.091 120.400 0.013 0.000 2.276 72 K HA 0.479 4.795 4.320 -0.007 0.000 0.283 72 K C -0.859 175.768 176.600 0.046 0.000 1.044 72 K CA -0.511 55.794 56.287 0.031 0.000 0.944 72 K CB 1.102 33.630 32.500 0.046 0.000 1.012 72 K HN 0.098 nan 8.250 nan 0.000 0.472 73 V N 3.734 123.679 119.914 0.052 0.000 2.357 73 V HA 0.311 4.427 4.120 -0.007 0.000 0.284 73 V C 0.737 176.929 176.094 0.163 0.000 1.018 73 V CA -0.463 61.884 62.300 0.079 0.000 0.841 73 V CB 1.209 33.027 31.823 -0.008 0.000 0.991 73 V HN 1.079 nan 8.190 nan 0.000 0.437 74 G N 4.426 113.345 108.800 0.198 0.000 2.766 74 G HA2 0.343 4.299 3.960 -0.007 0.000 0.206 74 G HA3 0.343 4.299 3.960 -0.007 0.000 0.206 74 G C 0.230 175.303 174.900 0.289 0.000 2.072 74 G CA -0.568 44.663 45.100 0.218 0.000 0.798 74 G HN 0.478 nan 8.290 nan 0.000 0.703 75 L N 1.362 122.758 121.223 0.288 0.000 2.410 75 L HA 0.372 4.708 4.340 -0.007 0.000 0.273 75 L C -0.565 176.569 176.870 0.440 0.000 1.152 75 L CA -0.336 54.696 54.840 0.320 0.000 0.855 75 L CB 1.431 43.635 42.059 0.241 0.000 1.129 75 L HN -0.044 nan 8.230 nan 0.000 0.463 76 V N 4.334 124.487 119.914 0.398 0.000 2.448 76 V HA 0.355 4.471 4.120 -0.007 0.000 0.295 76 V C -0.049 176.219 176.094 0.290 0.000 1.025 76 V CA -0.806 61.709 62.300 0.358 0.000 0.859 76 V CB 1.775 33.845 31.823 0.412 0.000 0.988 76 V HN 0.652 nan 8.190 nan 0.000 0.431 77 K N 5.768 126.340 120.400 0.286 0.000 2.358 77 K HA 0.649 4.965 4.320 -0.007 0.000 0.260 77 K C -1.251 175.418 176.600 0.115 0.000 0.956 77 K CA -0.498 55.893 56.287 0.174 0.000 0.834 77 K CB 2.434 35.108 32.500 0.290 0.000 1.102 77 K HN 0.530 nan 8.250 nan 0.000 0.431 78 I N 3.775 124.327 120.570 -0.031 0.000 2.382 78 I HA 0.258 4.424 4.170 -0.007 0.000 0.286 78 I C -0.911 175.117 176.117 -0.149 0.000 1.002 78 I CA -0.915 60.378 61.300 -0.011 0.000 1.135 78 I CB 0.855 38.876 38.000 0.035 0.000 1.288 78 I HN 0.454 nan 8.210 nan 0.000 0.448 79 Y N 4.861 125.143 120.300 -0.029 0.000 2.341 79 Y HA 0.269 4.815 4.550 -0.007 0.000 0.340 79 Y C 0.647 176.504 175.900 -0.072 0.000 0.997 79 Y CA -0.425 57.658 58.100 -0.029 0.000 1.149 79 Y CB 0.740 39.191 38.460 -0.014 0.000 1.171 79 Y HN 0.517 nan 8.280 nan 0.000 0.494 80 N N 2.550 121.274 118.700 0.040 0.000 2.424 80 N HA 0.118 4.854 4.740 -0.007 0.000 0.257 80 N C -0.200 175.318 175.510 0.014 0.000 1.250 80 N CA -0.494 52.545 53.050 -0.019 0.000 0.946 80 N CB 0.623 39.093 38.487 -0.028 0.000 1.175 80 N HN 0.658 nan 8.380 nan 0.000 0.477 81 R N -0.513 119.978 120.500 -0.014 0.000 2.698 81 R HA 0.000 4.336 4.340 -0.007 0.000 0.266 81 R C 0.687 176.999 176.300 0.020 0.000 1.026 81 R CA 0.868 56.978 56.100 0.018 0.000 1.102 81 R CB 0.262 30.562 30.300 0.000 0.000 0.978 81 R HN 0.821 nan 8.270 nan 0.000 0.436 82 T N -1.888 112.688 114.554 0.037 0.000 2.966 82 T HA -0.025 4.321 4.350 -0.007 0.000 0.254 82 T C 1.043 175.760 174.700 0.028 0.000 0.961 82 T CA 0.160 62.278 62.100 0.031 0.000 0.915 82 T CB 0.097 68.989 68.868 0.040 0.000 1.186 82 T HN 0.756 nan 8.240 nan 0.000 0.505 83 D N 2.395 122.819 120.400 0.039 0.000 2.234 83 D HA 0.277 4.913 4.640 -0.007 0.000 0.205 83 D C 0.779 177.090 176.300 0.018 0.000 0.962 83 D CA 0.570 54.590 54.000 0.034 0.000 0.855 83 D CB 0.143 40.974 40.800 0.051 0.000 0.951 83 D HN 0.653 nan 8.370 nan 0.000 0.500 84 A N -0.489 122.337 122.820 0.010 0.000 2.597 84 A HA 0.371 4.687 4.320 -0.007 0.000 0.292 84 A C -0.653 176.916 177.584 -0.025 0.000 1.057 84 A CA -0.455 51.576 52.037 -0.010 0.000 0.674 84 A CB 1.006 19.994 19.000 -0.021 0.000 1.278 84 A HN -0.025 nan 8.150 nan 0.000 0.416 85 E N 0.025 120.208 120.200 -0.030 0.000 2.476 85 E HA -0.239 4.107 4.350 -0.007 0.000 0.251 85 E C 1.132 177.705 176.600 -0.044 0.000 1.130 85 E CA 1.313 57.689 56.400 -0.041 0.000 0.736 85 E CB -2.354 27.308 29.700 -0.062 0.000 1.298 85 E HN 1.306 nan 8.360 nan 0.000 0.400 86 T N -1.873 112.665 114.554 -0.027 0.000 2.881 86 T HA -0.246 4.100 4.350 -0.007 0.000 0.270 86 T C 1.697 176.383 174.700 -0.023 0.000 1.068 86 T CA 1.484 63.569 62.100 -0.025 0.000 1.131 86 T CB -0.047 68.815 68.868 -0.009 0.000 0.871 86 T HN 0.296 nan 8.240 nan 0.000 0.479 87 Q N 1.644 121.436 119.800 -0.013 0.000 2.500 87 Q HA -0.015 4.321 4.340 -0.007 0.000 0.213 87 Q C 2.021 178.018 176.000 -0.005 0.000 0.974 87 Q CA 0.799 56.602 55.803 0.001 0.000 0.918 87 Q CB -0.606 28.136 28.738 0.007 0.000 0.980 87 Q HN 0.573 nan 8.270 nan 0.000 0.505 88 R N -0.069 120.410 120.500 -0.036 0.000 2.120 88 R HA -0.012 4.324 4.340 -0.007 0.000 0.234 88 R C 0.541 176.802 176.300 -0.065 0.000 1.123 88 R CA 0.615 56.684 56.100 -0.052 0.000 0.975 88 R CB -0.179 30.063 30.300 -0.096 0.000 0.866 88 R HN 0.147 nan 8.270 nan 0.000 0.446 89 L N 1.826 122.992 121.223 -0.096 0.000 2.395 89 L HA 0.100 4.436 4.340 -0.007 0.000 0.268 89 L C -0.589 176.317 176.870 0.060 0.000 1.223 89 L CA 0.316 55.044 54.840 -0.187 0.000 1.093 89 L CB 0.063 41.944 42.059 -0.297 0.000 1.349 89 L HN 0.060 nan 8.230 nan 0.000 0.427 90 S N 1.455 117.277 115.700 0.204 0.000 2.588 90 S HA 0.417 4.883 4.470 -0.007 0.000 0.269 90 S C -0.120 174.660 174.600 0.299 0.000 1.157 90 S CA -0.857 57.520 58.200 0.296 0.000 0.824 90 S CB 1.042 64.322 63.200 0.134 0.000 1.126 90 S HN 0.426 nan 8.310 nan 0.000 0.464 91 N N 0.202 118.990 118.700 0.147 0.000 2.686 91 N HA -0.176 4.560 4.740 -0.007 0.000 0.261 91 N C -0.659 174.939 175.510 0.147 0.000 1.001 91 N CA 1.255 54.375 53.050 0.117 0.000 0.764 91 N CB -1.828 36.767 38.487 0.180 0.000 0.898 91 N HN 0.901 nan 8.380 nan 0.000 0.544 92 F N -1.358 118.459 119.950 -0.223 0.000 2.577 92 F HA 0.755 5.278 4.527 -0.006 0.000 0.318 92 F C -0.223 175.488 175.800 -0.148 0.000 1.065 92 F CA -1.431 56.510 58.000 -0.099 0.000 0.929 92 F CB 1.273 40.257 39.000 -0.026 0.000 1.237 92 F HN -0.167 nan 8.300 nan 0.000 0.468 93 D N 1.747 122.259 120.400 0.187 0.000 2.163 93 D HA 0.521 5.157 4.640 -0.007 0.000 0.248 93 D C -0.836 175.631 176.300 0.278 0.000 1.035 93 D CA -0.245 53.849 54.000 0.157 0.000 0.872 93 D CB 2.398 43.317 40.800 0.199 0.000 1.183 93 D HN 0.457 nan 8.370 nan 0.000 0.445 94 V N 3.423 123.479 119.914 0.237 0.000 2.384 94 V HA 0.474 4.590 4.120 -0.007 0.000 0.287 94 V C 0.129 176.361 176.094 0.231 0.000 1.020 94 V CA -0.620 61.869 62.300 0.316 0.000 0.850 94 V CB 1.084 33.157 31.823 0.417 0.000 0.987 94 V HN 0.364 nan 8.190 nan 0.000 0.436 95 I N 5.598 126.223 120.570 0.092 0.000 2.498 95 I HA 0.458 4.624 4.170 -0.007 0.000 0.290 95 I C -1.139 174.787 176.117 -0.319 0.000 1.032 95 I CA -0.771 60.450 61.300 -0.132 0.000 1.073 95 I CB 2.165 40.053 38.000 -0.185 0.000 1.251 95 I HN 0.322 nan 8.210 nan 0.000 0.426 96 L N 6.591 127.540 121.223 -0.458 0.000 2.309 96 L HA 0.504 4.840 4.340 -0.007 0.000 0.282 96 L C -0.946 175.641 176.870 -0.472 0.000 1.036 96 L CA -0.264 54.341 54.840 -0.391 0.000 0.806 96 L CB 0.790 42.606 42.059 -0.404 0.000 1.220 96 L HN 0.309 nan 8.230 nan 0.000 0.429 97 Y N 0.331 120.645 120.300 0.024 0.000 2.512 97 Y HA 0.443 4.991 4.550 -0.004 0.000 0.348 97 Y C 0.070 176.042 175.900 0.119 0.000 0.990 97 Y CA -1.360 56.787 58.100 0.078 0.000 1.033 97 Y CB 1.541 40.061 38.460 0.100 0.000 1.259 97 Y HN 0.684 nan 8.280 nan 0.000 0.461 98 D N -0.562 119.996 120.400 0.262 0.000 2.469 98 D HA 0.057 4.693 4.640 -0.007 0.000 0.278 98 D C 0.485 176.905 176.300 0.200 0.000 1.231 98 D CA -0.333 53.758 54.000 0.151 0.000 1.075 98 D CB 0.249 41.102 40.800 0.089 0.000 1.121 98 D HN 0.514 nan 8.370 nan 0.000 0.571 99 N N -1.557 117.204 118.700 0.102 0.000 2.453 99 N HA -0.076 4.660 4.740 -0.007 0.000 0.183 99 N C 0.157 175.757 175.510 0.149 0.000 1.041 99 N CA 0.728 53.839 53.050 0.101 0.000 0.900 99 N CB -0.204 38.298 38.487 0.026 0.000 0.961 99 N HN 0.392 nan 8.380 nan 0.000 0.443 100 N N -0.391 118.381 118.700 0.120 0.000 2.204 100 N HA 0.262 4.998 4.740 -0.007 0.000 0.219 100 N C -0.606 174.925 175.510 0.035 0.000 1.151 100 N CA -0.176 52.913 53.050 0.065 0.000 0.867 100 N CB 0.503 39.014 38.487 0.039 0.000 1.043 100 N HN 0.007 nan 8.380 nan 0.000 0.516 101 R N 0.360 120.906 120.500 0.076 0.000 3.651 101 R HA -0.139 4.197 4.340 -0.007 0.000 0.292 101 R C -1.068 175.279 176.300 0.079 0.000 1.161 101 R CA 0.290 56.357 56.100 -0.054 0.000 0.787 101 R CB -1.779 28.318 30.300 -0.337 0.000 1.249 101 R HN 0.368 nan 8.270 nan 0.000 0.476 102 N N 1.631 120.428 118.700 0.162 0.000 2.514 102 N HA 0.032 4.768 4.740 -0.007 0.000 0.277 102 N C 0.033 175.697 175.510 0.256 0.000 1.126 102 N CA -0.142 53.012 53.050 0.173 0.000 0.978 102 N CB 1.010 39.551 38.487 0.090 0.000 1.106 102 N HN 0.221 nan 8.380 nan 0.000 0.461 103 E N 1.249 121.571 120.200 0.204 0.000 2.366 103 E HA 0.036 4.382 4.350 -0.007 0.000 0.266 103 E C 0.838 177.399 176.600 -0.065 0.000 1.015 103 E CA -0.249 56.112 56.400 -0.065 0.000 0.906 103 E CB 0.603 30.255 29.700 -0.079 0.000 0.979 103 E HN 0.478 nan 8.360 nan 0.000 0.443 104 V N 1.449 121.289 119.914 -0.122 0.000 3.570 104 V HA 0.606 4.722 4.120 -0.007 0.000 0.257 104 V C 0.290 176.365 176.094 -0.033 0.000 1.272 104 V CA 0.586 62.857 62.300 -0.049 0.000 1.079 104 V CB 0.196 32.003 31.823 -0.026 0.000 0.829 104 V HN 0.597 nan 8.190 nan 0.000 0.454 105 A N 0.123 122.903 122.820 -0.068 0.000 2.597 105 A HA 0.776 5.093 4.320 -0.007 0.000 0.292 105 A C -1.068 176.554 177.584 0.063 0.000 1.057 105 A CA -0.408 51.663 52.037 0.055 0.000 0.674 105 A CB 1.665 20.794 19.000 0.214 0.000 1.278 105 A HN 0.432 nan 8.150 nan 0.000 0.416 106 K N 1.002 121.505 120.400 0.171 0.000 2.550 106 K HA 0.583 4.899 4.320 -0.007 0.000 0.252 106 K C -1.668 175.042 176.600 0.182 0.000 0.943 106 K CA -0.483 55.904 56.287 0.168 0.000 0.806 106 K CB 1.585 34.119 32.500 0.056 0.000 1.289 106 K HN 0.661 nan 8.250 nan 0.000 0.435 107 K N 2.134 122.655 120.400 0.201 0.000 2.316 107 K HA 0.259 4.575 4.320 -0.007 0.000 0.251 107 K C -1.361 175.258 176.600 0.031 0.000 0.934 107 K CA -1.056 55.253 56.287 0.038 0.000 0.802 107 K CB 1.648 34.066 32.500 -0.137 0.000 1.171 107 K HN 0.515 nan 8.250 nan 0.000 0.426 108 H N 0.861 119.867 119.070 -0.107 0.000 2.458 108 H HA 0.407 4.959 4.556 -0.007 0.000 0.330 108 H C -1.250 173.905 175.328 -0.287 0.000 1.111 108 H CA -0.532 55.412 56.048 -0.172 0.000 1.245 108 H CB 0.972 30.667 29.762 -0.112 0.000 1.456 108 H HN 0.173 nan 8.280 nan 0.000 0.488 109 V N 5.789 125.063 119.914 -1.066 0.000 2.409 109 V HA 0.106 4.222 4.120 -0.007 0.000 0.291 109 V C 0.279 175.871 176.094 -0.837 0.000 1.020 109 V CA -0.780 60.972 62.300 -0.914 0.000 0.848 109 V CB 1.525 32.570 31.823 -1.297 0.000 0.990 109 V HN 0.870 nan 8.190 nan 0.000 0.430 110 N N 3.186 121.697 118.700 -0.316 0.000 2.207 110 N HA 0.005 4.741 4.740 -0.007 0.000 0.182 110 N C 0.447 175.940 175.510 -0.028 0.000 1.020 110 N CA 0.993 53.986 53.050 -0.095 0.000 0.858 110 N CB 0.039 38.539 38.487 0.023 0.000 0.991 110 N HN 0.935 nan 8.380 nan 0.000 0.427 111 N N -1.718 116.975 118.700 -0.011 0.000 3.355 111 N HA 0.222 4.958 4.740 -0.007 0.000 0.238 111 N C -1.882 173.667 175.510 0.065 0.000 1.466 111 N CA -0.674 52.420 53.050 0.074 0.000 0.882 111 N CB 1.004 39.523 38.487 0.053 0.000 1.406 111 N HN -0.236 nan 8.380 nan 0.000 0.500 112 L N 1.046 122.315 121.223 0.077 0.000 2.334 112 L HA 0.423 4.759 4.340 -0.007 0.000 0.276 112 L C 1.328 178.212 176.870 0.024 0.000 1.014 112 L CA -0.201 54.669 54.840 0.050 0.000 0.815 112 L CB 1.793 43.883 42.059 0.052 0.000 1.268 112 L HN 0.898 nan 8.230 nan 0.000 0.428 113 S N -0.465 115.241 115.700 0.010 0.000 2.470 113 S HA 0.293 4.759 4.470 -0.007 0.000 0.222 113 S C 0.788 175.391 174.600 0.004 0.000 1.024 113 S CA 0.266 58.470 58.200 0.006 0.000 0.931 113 S CB 0.114 63.315 63.200 0.000 0.000 0.791 113 S HN 0.691 nan 8.310 nan 0.000 0.513 114 G N 0.933 109.733 108.800 0.000 0.000 3.211 114 G HA2 0.476 4.432 3.960 -0.007 0.000 0.167 114 G HA3 0.476 4.432 3.960 -0.007 0.000 0.167 114 G C -0.045 174.855 174.900 0.001 0.000 1.212 114 G CA -0.502 44.599 45.100 0.002 0.000 0.928 114 G HN 0.234 nan 8.290 nan 0.000 0.607 115 E N -0.587 119.616 120.200 0.005 0.000 2.435 115 E HA 0.142 4.488 4.350 -0.007 0.000 0.195 115 E C 0.640 177.226 176.600 -0.024 0.000 1.029 115 E CA 0.618 57.030 56.400 0.020 0.000 0.865 115 E CB 0.318 30.059 29.700 0.068 0.000 0.833 115 E HN 0.338 nan 8.360 nan 0.000 0.510 116 S N -0.807 114.833 115.700 -0.099 0.000 2.651 116 S HA 0.572 5.038 4.470 -0.007 0.000 0.279 116 S C -0.966 173.553 174.600 -0.136 0.000 1.148 116 S CA -0.979 57.084 58.200 -0.228 0.000 0.837 116 S CB 2.383 65.224 63.200 -0.599 0.000 1.138 116 S HN -0.052 nan 8.310 nan 0.000 0.478 117 V N 0.640 120.485 119.914 -0.115 0.000 2.735 117 V HA 0.834 4.950 4.120 -0.007 0.000 0.310 117 V C -0.786 175.280 176.094 -0.047 0.000 1.061 117 V CA -0.295 61.980 62.300 -0.042 0.000 0.913 117 V CB 2.060 33.914 31.823 0.051 0.000 1.005 117 V HN 1.141 nan 8.190 nan 0.000 0.428 118 S N 6.423 122.103 115.700 -0.033 0.000 2.498 118 S HA 0.766 5.232 4.470 -0.007 0.000 0.317 118 S C -1.016 173.582 174.600 -0.003 0.000 1.090 118 S CA -0.570 57.629 58.200 -0.002 0.000 1.089 118 S CB 0.521 63.712 63.200 -0.015 0.000 0.997 118 S HN 0.645 nan 8.310 nan 0.000 0.470 119 L N 3.467 124.710 121.223 0.033 0.000 2.346 119 L HA 0.600 4.936 4.340 -0.007 0.000 0.274 119 L C -0.746 176.093 176.870 -0.052 0.000 1.007 119 L CA -0.951 53.846 54.840 -0.072 0.000 0.818 119 L CB 1.828 43.809 42.059 -0.129 0.000 1.284 119 L HN 0.519 nan 8.230 nan 0.000 0.424 120 D N 0.983 121.280 120.400 -0.172 0.000 2.441 120 D HA 0.282 4.918 4.640 -0.007 0.000 0.231 120 D C -0.020 176.176 176.300 -0.173 0.000 1.073 120 D CA -0.277 53.679 54.000 -0.073 0.000 0.850 120 D CB 0.817 41.595 40.800 -0.037 0.000 1.062 120 D HN 0.266 nan 8.370 nan 0.000 0.524 121 F N 2.545 122.523 119.950 0.046 0.000 2.797 121 F HA 0.185 4.709 4.527 -0.006 0.000 0.302 121 F C 1.145 176.962 175.800 0.030 0.000 1.130 121 F CA -0.145 57.876 58.000 0.034 0.000 1.387 121 F CB 0.019 39.043 39.000 0.039 0.000 1.107 121 F HN 0.300 nan 8.300 nan 0.000 0.577 122 K N 1.207 121.698 120.400 0.151 0.000 3.244 122 K HA -0.280 4.036 4.320 -0.007 0.000 0.270 122 K C -0.179 176.483 176.600 0.103 0.000 1.016 122 K CA 0.878 57.221 56.287 0.094 0.000 0.754 122 K CB -2.089 30.442 32.500 0.052 0.000 1.326 122 K HN 0.566 nan 8.250 nan 0.000 0.465 123 E N -1.559 118.713 120.200 0.119 0.000 2.416 123 E HA -0.225 4.121 4.350 -0.007 0.000 0.249 123 E C -0.239 176.409 176.600 0.080 0.000 1.124 123 E CA 0.986 57.441 56.400 0.092 0.000 0.732 123 E CB -0.513 29.227 29.700 0.067 0.000 1.286 123 E HN 0.411 nan 8.360 nan 0.000 0.394 124 K N 0.433 120.891 120.400 0.096 0.000 2.174 124 K HA 0.403 4.719 4.320 -0.007 0.000 0.275 124 K C 0.335 176.951 176.600 0.027 0.000 1.015 124 K CA 0.250 56.576 56.287 0.065 0.000 0.933 124 K CB 1.173 33.727 32.500 0.088 0.000 1.025 124 K HN 0.176 nan 8.250 nan 0.000 0.463 125 G N 1.860 110.670 108.800 0.015 0.000 2.349 125 G HA2 0.540 4.496 3.960 -0.007 0.000 0.281 125 G HA3 0.540 4.496 3.960 -0.007 0.000 0.281 125 G C -1.007 173.883 174.900 -0.017 0.000 1.182 125 G CA -0.085 45.015 45.100 0.000 0.000 0.899 125 G HN 0.678 nan 8.290 nan 0.000 0.455 126 A N 2.585 125.382 122.820 -0.038 0.000 2.594 126 A HA 0.748 5.064 4.320 -0.007 0.000 0.295 126 A C 0.613 178.138 177.584 -0.098 0.000 1.071 126 A CA -0.729 51.276 52.037 -0.052 0.000 0.685 126 A CB 1.537 20.489 19.000 -0.079 0.000 1.285 126 A HN 0.717 nan 8.150 nan 0.000 0.405 127 R N -0.548 119.861 120.500 -0.153 0.000 2.195 127 R HA 0.275 4.611 4.340 -0.007 0.000 0.197 127 R C -0.882 175.106 176.300 -0.521 0.000 0.990 127 R CA 0.721 56.585 56.100 -0.393 0.000 1.048 127 R CB 0.185 30.110 30.300 -0.625 0.000 0.997 127 R HN 0.695 nan 8.270 nan 0.000 0.502 128 Y N -0.005 120.301 120.300 0.009 0.000 2.409 128 Y HA 0.463 5.010 4.550 -0.005 0.000 0.343 128 Y C -0.744 175.178 175.900 0.036 0.000 0.973 128 Y CA -1.192 56.919 58.100 0.018 0.000 1.064 128 Y CB 1.822 40.312 38.460 0.048 0.000 1.207 128 Y HN -0.134 nan 8.280 nan 0.000 0.452 129 I N 3.441 124.105 120.570 0.157 0.000 2.389 129 I HA 0.348 4.514 4.170 -0.007 0.000 0.288 129 I C -0.549 175.697 176.117 0.214 0.000 0.999 129 I CA -0.618 60.758 61.300 0.128 0.000 1.129 129 I CB 1.615 39.667 38.000 0.086 0.000 1.288 129 I HN 0.443 nan 8.210 nan 0.000 0.444 130 K N 5.570 126.123 120.400 0.254 0.000 2.270 130 K HA 0.795 5.111 4.320 -0.007 0.000 0.255 130 K C -1.573 175.254 176.600 0.378 0.000 0.936 130 K CA -0.613 55.862 56.287 0.313 0.000 0.809 130 K CB 1.844 34.521 32.500 0.296 0.000 1.131 130 K HN 0.386 nan 8.250 nan 0.000 0.427 131 V N 4.378 124.589 119.914 0.496 0.000 2.378 131 V HA 0.361 4.477 4.120 -0.007 0.000 0.288 131 V C -0.728 175.618 176.094 0.420 0.000 1.016 131 V CA -0.725 61.839 62.300 0.439 0.000 0.840 131 V CB 1.339 33.377 31.823 0.357 0.000 0.994 131 V HN 0.742 nan 8.190 nan 0.000 0.431 132 K N 5.551 126.180 120.400 0.380 0.000 2.502 132 K HA 0.578 4.894 4.320 -0.007 0.000 0.254 132 K C -0.910 175.880 176.600 0.316 0.000 0.947 132 K CA -0.677 55.822 56.287 0.354 0.000 0.834 132 K CB 1.342 34.020 32.500 0.296 0.000 1.112 132 K HN 0.611 nan 8.250 nan 0.000 0.427 133 L N 5.842 127.216 121.223 0.251 0.000 2.453 133 L HA 0.069 4.405 4.340 -0.007 0.000 0.272 133 L C 1.114 178.108 176.870 0.206 0.000 1.182 133 L CA -0.093 54.873 54.840 0.211 0.000 0.858 133 L CB 0.510 42.642 42.059 0.122 0.000 1.120 133 L HN 0.719 nan 8.230 nan 0.000 0.474 134 L N 1.244 122.588 121.223 0.202 0.000 2.513 134 L HA 0.096 4.432 4.340 -0.007 0.000 0.222 134 L C 0.663 177.612 176.870 0.131 0.000 1.096 134 L CA 0.298 55.242 54.840 0.172 0.000 0.857 134 L CB -0.024 42.154 42.059 0.198 0.000 1.026 134 L HN 0.619 nan 8.230 nan 0.000 0.469 135 T N 0.846 115.473 114.554 0.121 0.000 2.723 135 T HA 0.213 4.559 4.350 -0.007 0.000 0.297 135 T C 0.540 175.287 174.700 0.078 0.000 0.925 135 T CA -0.048 62.106 62.100 0.089 0.000 1.030 135 T CB 1.091 70.006 68.868 0.078 0.000 0.905 135 T HN 0.013 nan 8.240 nan 0.000 0.502 136 S N 2.059 117.802 115.700 0.071 0.000 2.584 136 S HA 0.463 4.929 4.470 -0.007 0.000 0.270 136 S C 1.543 176.170 174.600 0.044 0.000 1.346 136 S CA 0.275 58.512 58.200 0.062 0.000 1.018 136 S CB 0.576 63.812 63.200 0.060 0.000 0.899 136 S HN 1.147 nan 8.310 nan 0.000 0.542 137 G N 0.116 108.937 108.800 0.036 0.000 2.143 137 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.248 137 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.248 137 G C -0.205 174.708 174.900 0.020 0.000 0.991 137 G CA 0.044 45.160 45.100 0.026 0.000 0.689 137 G HN 0.713 nan 8.290 nan 0.000 0.522 138 V N 0.854 120.778 119.914 0.017 0.000 2.487 138 V HA 0.511 4.627 4.120 -0.007 0.000 0.298 138 V C -2.023 174.055 176.094 -0.026 0.000 1.028 138 V CA -1.906 60.394 62.300 -0.001 0.000 0.860 138 V CB 2.255 34.080 31.823 0.004 0.000 0.991 138 V HN 0.076 nan 8.190 nan 0.000 0.427 139 P HA 0.195 nan 4.420 nan 0.000 0.271 139 P C -0.799 176.386 177.300 -0.192 0.000 1.216 139 P CA -0.287 62.739 63.100 -0.123 0.000 0.776 139 P CB 0.632 32.223 31.700 -0.182 0.000 0.881 140 L N 3.315 124.431 121.223 -0.178 0.000 2.264 140 L HA 0.445 4.781 4.340 -0.007 0.000 0.289 140 L C -0.549 176.181 176.870 -0.234 0.000 1.044 140 L CA 0.419 55.153 54.840 -0.177 0.000 0.807 140 L CB 0.424 42.436 42.059 -0.079 0.000 1.192 140 L HN 0.197 nan 8.230 nan 0.000 0.425 141 S N 6.102 121.644 115.700 -0.264 0.000 2.502 141 S HA 0.763 5.229 4.470 -0.007 0.000 0.304 141 S C -0.831 173.657 174.600 -0.187 0.000 1.097 141 S CA -0.511 57.564 58.200 -0.208 0.000 1.045 141 S CB 1.280 64.343 63.200 -0.229 0.000 1.019 141 S HN 0.533 nan 8.310 nan 0.000 0.481 142 L N 2.133 123.242 121.223 -0.189 0.000 2.409 142 L HA 0.567 4.903 4.340 -0.007 0.000 0.272 142 L C 0.989 177.770 176.870 -0.149 0.000 0.980 142 L CA -0.757 53.937 54.840 -0.244 0.000 0.826 142 L CB 1.755 43.520 42.059 -0.490 0.000 1.268 142 L HN 0.793 nan 8.230 nan 0.000 0.407 143 A N 2.312 125.091 122.820 -0.069 0.000 1.929 143 A HA 0.054 4.370 4.320 -0.007 0.000 0.216 143 A C 0.571 178.124 177.584 -0.052 0.000 1.176 143 A CA 1.355 53.377 52.037 -0.024 0.000 0.628 143 A CB 0.050 19.069 19.000 0.031 0.000 0.816 143 A HN 0.735 nan 8.150 nan 0.000 0.444 144 E N -2.480 117.696 120.200 -0.040 0.000 2.400 144 E HA 0.490 4.836 4.350 -0.007 0.000 0.285 144 E C -1.998 174.609 176.600 0.012 0.000 1.005 144 E CA -0.311 56.069 56.400 -0.034 0.000 0.816 144 E CB 1.809 31.468 29.700 -0.068 0.000 1.220 144 E HN 0.003 nan 8.360 nan 0.000 0.426 145 V N 3.672 123.555 119.914 -0.051 0.000 2.407 145 V HA 0.464 4.580 4.120 -0.007 0.000 0.291 145 V C -0.631 175.522 176.094 0.097 0.000 1.018 145 V CA -0.669 61.634 62.300 0.005 0.000 0.842 145 V CB 1.589 33.309 31.823 -0.172 0.000 0.996 145 V HN 0.609 nan 8.190 nan 0.000 0.426 146 E N 3.431 123.711 120.200 0.133 0.000 2.179 146 E HA 0.717 5.063 4.350 -0.007 0.000 0.275 146 E C -1.329 175.160 176.600 -0.186 0.000 0.945 146 E CA -0.660 55.721 56.400 -0.032 0.000 0.792 146 E CB 2.772 32.550 29.700 0.130 0.000 1.125 146 E HN 0.425 nan 8.360 nan 0.000 0.397 147 V N 3.934 123.550 119.914 -0.496 0.000 2.577 147 V HA 0.461 4.577 4.120 -0.007 0.000 0.303 147 V C -1.047 174.672 176.094 -0.625 0.000 1.042 147 V CA -0.774 61.332 62.300 -0.324 0.000 0.872 147 V CB 0.757 32.522 31.823 -0.098 0.000 0.998 147 V HN 0.529 nan 8.190 nan 0.000 0.423 148 F N 2.698 122.714 119.950 0.109 0.000 2.579 148 F HA 0.604 5.127 4.527 -0.006 0.000 0.324 148 F C 1.289 177.140 175.800 0.086 0.000 1.058 148 F CA -1.018 57.040 58.000 0.096 0.000 0.944 148 F CB 1.949 41.010 39.000 0.103 0.000 1.245 148 F HN 0.290 nan 8.300 nan 0.000 0.477 149 R N 0.197 120.853 120.500 0.259 0.000 2.240 149 R HA 0.161 4.497 4.340 -0.007 0.000 0.203 149 R C 0.537 176.931 176.300 0.157 0.000 1.011 149 R CA 0.792 56.990 56.100 0.163 0.000 1.007 149 R CB -0.171 30.203 30.300 0.123 0.000 0.911 149 R HN 0.814 nan 8.270 nan 0.000 0.468 150 E N 0.000 120.311 120.200 0.185 0.000 2.725 150 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 150 E CA 0.000 56.474 56.400 0.123 0.000 0.976 150 E CB 0.000 29.750 29.700 0.083 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440