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 3nba_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTGAVCPGSF DPVTLGHVDI FERAAAQFDE VVVAILVNPA KTGMFDLDER DATA SEQUENCE IAMVKESTTH LPNLRVQVGH GLVVDFVRSC GMTAIVKGLR TGTDFEYELQ DATA SEQUENCE MAQMNKHIAG VDTFFVATAP RYSFVSSSLA KEVAMLGGDV SELLPEPVNR DATA SEQUENCE RLRDRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 T N 0.218 114.802 114.554 0.051 0.000 2.728 2 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 2 T C 0.071 174.877 174.700 0.177 0.000 0.940 2 T CA 0.029 62.193 62.100 0.107 0.000 1.013 2 T CB 1.254 70.171 68.868 0.082 0.000 0.912 2 T HN 0.341 nan 8.240 nan 0.000 0.484 3 G N 1.359 110.242 108.800 0.138 0.000 2.690 3 G HA2 0.812 4.772 3.960 -0.000 0.000 0.291 3 G HA3 0.812 4.772 3.960 -0.000 0.000 0.291 3 G C -1.507 173.248 174.900 -0.242 0.000 1.403 3 G CA -0.694 44.415 45.100 0.016 0.000 0.864 3 G HN 1.175 nan 8.290 nan 0.000 0.480 4 A N -0.301 122.275 122.820 -0.407 0.000 2.549 4 A HA 0.764 5.084 4.320 -0.000 0.000 0.297 4 A C -1.120 176.312 177.584 -0.253 0.000 1.061 4 A CA -0.500 51.230 52.037 -0.511 0.000 0.690 4 A CB 1.853 20.151 19.000 -1.170 0.000 1.287 4 A HN 1.273 nan 8.150 nan 0.000 0.402 5 V N 0.451 120.281 119.914 -0.139 0.000 2.481 5 V HA 0.402 4.521 4.120 -0.000 0.000 0.286 5 V C -0.088 175.975 176.094 -0.053 0.000 1.042 5 V CA -0.516 61.760 62.300 -0.041 0.000 0.928 5 V CB 1.354 33.213 31.823 0.060 0.000 0.986 5 V HN 0.986 nan 8.190 nan 0.000 0.462 6 C N 8.650 127.941 119.300 -0.014 0.000 2.242 6 C HA 0.560 5.020 4.460 -0.000 0.000 0.317 6 C C -2.209 172.865 174.990 0.140 0.000 1.087 6 C CA -1.894 57.182 59.018 0.097 0.000 1.535 6 C CB -0.020 27.859 27.740 0.232 0.000 1.893 6 C HN 0.728 nan 8.230 nan 0.000 0.426 7 P HA 0.628 nan 4.420 nan 0.000 0.276 7 P C -0.074 177.237 177.300 0.018 0.000 1.244 7 P CA 0.571 63.675 63.100 0.006 0.000 0.801 7 P CB 1.388 33.038 31.700 -0.084 0.000 1.006 8 G N -0.499 108.241 108.800 -0.101 0.000 2.316 8 G HA2 0.273 4.233 3.960 -0.000 0.000 0.296 8 G HA3 0.273 4.233 3.960 -0.000 0.000 0.296 8 G C 0.179 174.757 174.900 -0.537 0.000 1.399 8 G CA -0.314 44.400 45.100 -0.644 0.000 0.833 8 G HN 0.257 nan 8.290 nan 0.000 0.565 9 S N -0.778 114.561 115.700 -0.601 0.000 2.456 9 S HA 0.224 4.694 4.470 -0.000 0.000 0.224 9 S C 0.692 175.227 174.600 -0.109 0.000 1.035 9 S CA 0.586 58.648 58.200 -0.230 0.000 0.940 9 S CB -0.219 62.901 63.200 -0.134 0.000 0.799 9 S HN 1.222 nan 8.310 nan 0.000 0.508 10 F N 2.002 121.873 119.950 -0.132 0.000 2.773 10 F HA -0.165 4.362 4.527 -0.000 0.000 0.251 10 F C 0.036 175.816 175.800 -0.032 0.000 1.020 10 F CA 0.207 58.106 58.000 -0.169 0.000 0.924 10 F CB -1.896 36.989 39.000 -0.193 0.000 0.919 10 F HN 0.203 nan 8.300 nan 0.000 0.846 11 D N 1.307 121.785 120.400 0.130 0.000 2.502 11 D HA 0.347 4.987 4.640 -0.000 0.000 0.301 11 D C -2.501 173.962 176.300 0.272 0.000 1.202 11 D CA -1.733 52.397 54.000 0.216 0.000 0.878 11 D CB 1.248 42.162 40.800 0.190 0.000 1.062 11 D HN 0.097 nan 8.370 nan 0.000 0.499 12 P HA 0.323 nan 4.420 nan 0.000 0.307 12 P C -0.382 177.015 177.300 0.162 0.000 1.307 12 P CA -0.679 62.444 63.100 0.038 0.000 0.814 12 P CB 1.200 32.805 31.700 -0.159 0.000 1.311 13 V N 0.059 120.057 119.914 0.140 0.000 2.715 13 V HA 0.343 4.463 4.120 -0.000 0.000 0.299 13 V C 1.096 177.317 176.094 0.212 0.000 1.054 13 V CA 0.412 62.907 62.300 0.326 0.000 1.077 13 V CB 0.110 32.039 31.823 0.176 0.000 0.972 13 V HN 0.856 nan 8.190 nan 0.000 0.484 14 T N 1.129 115.805 114.554 0.202 0.000 2.926 14 T HA 0.570 4.920 4.350 -0.000 0.000 0.289 14 T C 0.790 175.326 174.700 -0.273 0.000 1.054 14 T CA -0.851 61.161 62.100 -0.146 0.000 1.015 14 T CB 1.362 70.017 68.868 -0.355 0.000 1.167 14 T HN 0.268 nan 8.240 nan 0.000 0.526 15 L N 0.873 121.849 121.223 -0.411 0.000 2.187 15 L HA 0.043 4.383 4.340 -0.000 0.000 0.213 15 L C 2.902 179.251 176.870 -0.869 0.000 1.100 15 L CA 1.601 56.049 54.840 -0.652 0.000 0.765 15 L CB -1.009 40.522 42.059 -0.879 0.000 0.904 15 L HN 1.026 nan 8.230 nan 0.000 0.437 16 G N -0.703 107.622 108.800 -0.792 0.000 2.446 16 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 16 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 16 G C 1.197 175.849 174.900 -0.414 0.000 1.168 16 G CA 0.984 45.764 45.100 -0.534 0.000 0.771 16 G HN 0.469 nan 8.290 nan 0.000 0.551 17 H N -0.608 118.249 119.070 -0.355 0.000 2.357 17 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 17 H C 2.768 177.544 175.328 -0.920 0.000 1.082 17 H CA 0.778 56.473 56.048 -0.590 0.000 1.342 17 H CB 0.057 29.572 29.762 -0.412 0.000 1.389 17 H HN 0.211 nan 8.280 nan 0.000 0.511 18 V N 0.908 120.608 119.914 -0.358 0.000 2.287 18 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 18 V C 2.018 178.081 176.094 -0.051 0.000 1.053 18 V CA 2.206 64.443 62.300 -0.106 0.000 1.027 18 V CB -0.439 31.398 31.823 0.023 0.000 0.646 18 V HN 0.467 nan 8.190 nan 0.000 0.447 19 D N -0.092 120.250 120.400 -0.096 0.000 2.116 19 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 19 D C 1.971 178.291 176.300 0.032 0.000 0.998 19 D CA 1.454 55.466 54.000 0.019 0.000 0.836 19 D CB -0.097 40.744 40.800 0.068 0.000 0.951 19 D HN 0.274 nan 8.370 nan 0.000 0.449 20 I N 0.078 120.617 120.570 -0.051 0.000 2.208 20 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 20 I C 2.279 178.481 176.117 0.142 0.000 1.097 20 I CA 1.152 62.462 61.300 0.017 0.000 1.363 20 I CB -1.395 36.582 38.000 -0.039 0.000 1.051 20 I HN 0.194 nan 8.210 nan 0.000 0.413 21 F N 1.319 121.314 119.950 0.075 0.000 2.102 21 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 21 F C 2.631 178.443 175.800 0.019 0.000 1.105 21 F CA 0.822 58.836 58.000 0.022 0.000 1.239 21 F CB -0.283 38.702 39.000 -0.026 0.000 0.991 21 F HN 0.139 nan 8.300 nan 0.000 0.474 22 E N 0.314 120.655 120.200 0.236 0.000 2.051 22 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 22 E C 2.174 178.853 176.600 0.132 0.000 0.991 22 E CA 1.100 57.593 56.400 0.156 0.000 0.799 22 E CB -0.152 29.653 29.700 0.175 0.000 0.748 22 E HN 0.366 nan 8.360 nan 0.000 0.449 23 R N 0.489 121.070 120.500 0.136 0.000 2.081 23 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 23 R C 2.363 178.751 176.300 0.146 0.000 1.131 23 R CA 1.159 57.331 56.100 0.120 0.000 0.960 23 R CB -0.311 30.057 30.300 0.113 0.000 0.856 23 R HN 0.113 nan 8.270 nan 0.000 0.436 24 A N 1.198 124.134 122.820 0.194 0.000 1.902 24 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 24 A C 2.331 180.072 177.584 0.261 0.000 1.181 24 A CA 1.664 53.862 52.037 0.268 0.000 0.623 24 A CB -0.635 18.496 19.000 0.219 0.000 0.818 24 A HN 0.394 nan 8.150 nan 0.000 0.443 25 A N -0.401 122.514 122.820 0.157 0.000 2.015 25 A HA 0.285 4.605 4.320 -0.000 0.000 0.219 25 A C 2.298 179.924 177.584 0.071 0.000 1.163 25 A CA 1.541 53.637 52.037 0.098 0.000 0.646 25 A CB -0.716 18.302 19.000 0.030 0.000 0.806 25 A HN 1.025 nan 8.150 nan 0.000 0.448 26 A N -1.346 121.510 122.820 0.061 0.000 2.172 26 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 26 A C 1.867 179.426 177.584 -0.042 0.000 1.154 26 A CA 1.357 53.404 52.037 0.016 0.000 0.701 26 A CB -0.109 18.904 19.000 0.022 0.000 0.789 26 A HN 0.505 nan 8.150 nan 0.000 0.465 27 Q N -2.213 117.542 119.800 -0.074 0.000 2.179 27 Q HA 0.306 4.646 4.340 -0.000 0.000 0.244 27 Q C -0.901 174.755 176.000 -0.573 0.000 0.808 27 Q CA 0.151 55.760 55.803 -0.324 0.000 0.955 27 Q CB 0.639 29.113 28.738 -0.440 0.000 1.141 27 Q HN 0.599 nan 8.270 nan 0.000 0.485 28 F N 1.043 120.951 119.950 -0.070 0.000 2.532 28 F HA 0.312 4.839 4.527 -0.000 0.000 0.321 28 F C 1.220 176.987 175.800 -0.055 0.000 1.089 28 F CA -0.885 57.069 58.000 -0.076 0.000 0.926 28 F CB 1.552 40.503 39.000 -0.082 0.000 1.168 28 F HN -0.236 nan 8.300 nan 0.000 0.459 29 D N 0.878 121.350 120.400 0.120 0.000 2.104 29 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 29 D C 0.151 176.485 176.300 0.055 0.000 0.994 29 D CA 1.607 55.640 54.000 0.055 0.000 0.830 29 D CB 0.265 41.084 40.800 0.032 0.000 0.959 29 D HN 0.588 nan 8.370 nan 0.000 0.452 30 E N -0.251 119.992 120.200 0.070 0.000 2.277 30 E HA 0.519 4.869 4.350 -0.000 0.000 0.266 30 E C -1.021 175.586 176.600 0.012 0.000 0.901 30 E CA -0.660 55.755 56.400 0.025 0.000 0.782 30 E CB 3.301 32.999 29.700 -0.003 0.000 1.228 30 E HN -0.245 nan 8.360 nan 0.000 0.424 31 V N 1.984 121.882 119.914 -0.028 0.000 2.638 31 V HA 0.305 4.425 4.120 -0.000 0.000 0.306 31 V C -0.717 175.324 176.094 -0.088 0.000 1.052 31 V CA -0.816 61.441 62.300 -0.070 0.000 0.885 31 V CB 2.003 33.792 31.823 -0.055 0.000 0.999 31 V HN 0.397 nan 8.190 nan 0.000 0.424 32 V N 5.186 125.061 119.914 -0.065 0.000 2.350 32 V HA 0.351 4.471 4.120 -0.000 0.000 0.285 32 V C -0.037 176.008 176.094 -0.081 0.000 1.014 32 V CA -0.680 61.602 62.300 -0.030 0.000 0.831 32 V CB 1.788 33.687 31.823 0.127 0.000 1.000 32 V HN 0.632 nan 8.190 nan 0.000 0.433 33 V N 4.503 124.288 119.914 -0.216 0.000 2.479 33 V HA 0.457 4.577 4.120 -0.000 0.000 0.281 33 V C 0.801 176.749 176.094 -0.242 0.000 1.031 33 V CA -0.006 62.112 62.300 -0.303 0.000 1.038 33 V CB 1.112 32.545 31.823 -0.651 0.000 0.981 33 V HN 0.955 nan 8.190 nan 0.000 0.478 34 A N 6.939 129.610 122.820 -0.248 0.000 2.256 34 A HA 0.711 5.031 4.320 -0.000 0.000 0.317 34 A C -0.360 177.121 177.584 -0.172 0.000 1.318 34 A CA -0.497 51.257 52.037 -0.472 0.000 0.894 34 A CB 0.060 18.474 19.000 -0.977 0.000 1.165 34 A HN 0.805 nan 8.150 nan 0.000 0.525 35 I N 3.708 124.197 120.570 -0.136 0.000 2.308 35 I HA 0.125 4.295 4.170 -0.000 0.000 0.293 35 I C -0.361 175.707 176.117 -0.081 0.000 1.078 35 I CA 0.175 61.492 61.300 0.028 0.000 1.292 35 I CB 0.654 38.659 38.000 0.008 0.000 1.423 35 I HN 0.495 nan 8.210 nan 0.000 0.493 36 L N 7.391 128.574 121.223 -0.067 0.000 2.278 36 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 36 L C 0.136 176.967 176.870 -0.065 0.000 1.072 36 L CA -0.769 54.005 54.840 -0.110 0.000 0.819 36 L CB 0.817 42.813 42.059 -0.105 0.000 1.176 36 L HN 0.287 nan 8.230 nan 0.000 0.435 37 V N 2.865 122.733 119.914 -0.076 0.000 2.928 37 V HA -0.147 3.973 4.120 -0.000 0.000 0.307 37 V C 0.422 176.520 176.094 0.007 0.000 1.105 37 V CA 0.254 62.544 62.300 -0.016 0.000 1.223 37 V CB 0.593 32.428 31.823 0.021 0.000 0.930 37 V HN 0.791 nan 8.190 nan 0.000 0.499 38 N N 3.613 122.327 118.700 0.022 0.000 2.400 38 N HA 0.520 5.260 4.740 -0.000 0.000 0.288 38 N C -2.770 172.760 175.510 0.034 0.000 1.024 38 N CA -1.604 51.461 53.050 0.024 0.000 0.894 38 N CB 1.684 40.184 38.487 0.020 0.000 1.173 38 N HN 0.406 nan 8.380 nan 0.000 0.487 39 P HA 0.401 nan 4.420 nan 0.000 0.287 39 P C -0.656 176.658 177.300 0.024 0.000 1.294 39 P CA -0.177 62.942 63.100 0.032 0.000 0.776 39 P CB 1.452 33.171 31.700 0.032 0.000 0.889 40 A N 3.299 126.132 122.820 0.022 0.000 3.444 40 A HA -0.039 4.280 4.320 -0.000 0.000 0.195 40 A C 0.823 178.416 177.584 0.015 0.000 0.793 40 A CA 0.383 52.430 52.037 0.016 0.000 2.271 40 A CB -1.805 17.203 19.000 0.013 0.000 0.456 40 A HN 0.478 nan 8.150 nan 0.000 0.577 41 K N -0.098 120.313 120.400 0.019 0.000 3.192 41 K HA -0.149 4.171 4.320 -0.000 0.000 0.278 41 K C 0.494 177.100 176.600 0.010 0.000 1.164 41 K CA 1.834 58.131 56.287 0.017 0.000 0.816 41 K CB -2.535 29.973 32.500 0.014 0.000 1.256 41 K HN 0.943 nan 8.250 nan 0.000 0.497 42 T N -0.988 113.573 114.554 0.012 0.000 2.946 42 T HA -0.030 4.320 4.350 -0.000 0.000 0.271 42 T C 1.048 175.751 174.700 0.007 0.000 1.104 42 T CA 1.196 63.301 62.100 0.008 0.000 1.114 42 T CB -0.059 68.815 68.868 0.011 0.000 0.867 42 T HN 0.589 nan 8.240 nan 0.000 0.513 43 G N -0.617 108.191 108.800 0.013 0.000 2.537 43 G HA2 0.579 4.539 3.960 -0.000 0.000 0.323 43 G HA3 0.579 4.539 3.960 -0.000 0.000 0.323 43 G C 0.594 175.485 174.900 -0.015 0.000 1.207 43 G CA -0.715 44.397 45.100 0.020 0.000 0.976 43 G HN 0.163 nan 8.290 nan 0.000 0.487 44 M N -0.646 118.930 119.600 -0.040 0.000 2.123 44 M HA 0.269 4.749 4.480 -0.000 0.000 0.263 44 M C -0.194 175.877 176.300 -0.382 0.000 1.069 44 M CA 1.104 56.247 55.300 -0.261 0.000 1.133 44 M CB 0.028 32.390 32.600 -0.397 0.000 1.356 44 M HN 0.335 nan 8.290 nan 0.000 0.415 45 F N 1.124 121.091 119.950 0.027 0.000 2.458 45 F HA 0.292 4.819 4.527 -0.000 0.000 0.330 45 F C 0.146 175.962 175.800 0.026 0.000 1.082 45 F CA -1.738 56.279 58.000 0.027 0.000 0.995 45 F CB 0.508 39.528 39.000 0.034 0.000 1.170 45 F HN 0.177 nan 8.300 nan 0.000 0.478 46 D N 0.914 121.438 120.400 0.207 0.000 2.358 46 D HA 0.118 4.758 4.640 -0.000 0.000 0.244 46 D C 1.133 177.503 176.300 0.117 0.000 1.163 46 D CA -0.548 53.527 54.000 0.124 0.000 0.945 46 D CB 0.657 41.509 40.800 0.086 0.000 1.152 46 D HN 0.447 nan 8.370 nan 0.000 0.451 47 L N 0.533 121.804 121.223 0.080 0.000 2.051 47 L HA -0.232 4.108 4.340 -0.000 0.000 0.214 47 L C 1.262 178.158 176.870 0.045 0.000 1.076 47 L CA 2.137 57.012 54.840 0.058 0.000 0.758 47 L CB -0.764 41.323 42.059 0.046 0.000 0.890 47 L HN 0.423 nan 8.230 nan 0.000 0.433 48 D N -0.591 119.837 120.400 0.047 0.000 2.117 48 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 48 D C 2.168 178.483 176.300 0.025 0.000 0.987 48 D CA 1.347 55.366 54.000 0.032 0.000 0.829 48 D CB -0.056 40.765 40.800 0.036 0.000 0.961 48 D HN 0.529 nan 8.370 nan 0.000 0.460 49 E N 0.208 120.440 120.200 0.053 0.000 2.150 49 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 49 E C 2.172 178.746 176.600 -0.044 0.000 0.985 49 E CA 0.479 56.898 56.400 0.033 0.000 0.814 49 E CB 0.113 29.895 29.700 0.136 0.000 0.752 49 E HN 0.250 nan 8.360 nan 0.000 0.466 50 R N 0.390 120.885 120.500 -0.007 0.000 2.075 50 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 50 R C 2.453 178.719 176.300 -0.056 0.000 1.126 50 R CA 0.961 57.042 56.100 -0.033 0.000 0.963 50 R CB -0.294 30.033 30.300 0.044 0.000 0.858 50 R HN 0.144 nan 8.270 nan 0.000 0.435 51 I N 0.942 121.485 120.570 -0.044 0.000 2.118 51 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 51 I C 2.678 178.746 176.117 -0.082 0.000 1.070 51 I CA 1.532 62.788 61.300 -0.073 0.000 1.327 51 I CB -0.573 37.397 38.000 -0.050 0.000 1.034 51 I HN 0.207 nan 8.210 nan 0.000 0.405 52 A N 0.494 123.279 122.820 -0.058 0.000 1.917 52 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 52 A C 2.375 179.915 177.584 -0.074 0.000 1.182 52 A CA 2.125 54.128 52.037 -0.057 0.000 0.633 52 A CB -0.698 18.279 19.000 -0.038 0.000 0.819 52 A HN 0.400 nan 8.150 nan 0.000 0.448 53 M N -1.088 118.454 119.600 -0.097 0.000 2.132 53 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 53 M C 2.107 178.361 176.300 -0.077 0.000 1.065 53 M CA 1.247 56.485 55.300 -0.103 0.000 1.122 53 M CB -0.291 32.210 32.600 -0.166 0.000 1.365 53 M HN 0.269 nan 8.290 nan 0.000 0.411 54 V N 0.474 120.321 119.914 -0.112 0.000 2.343 54 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 54 V C 2.199 178.203 176.094 -0.149 0.000 1.051 54 V CA 1.730 63.935 62.300 -0.157 0.000 1.036 54 V CB -0.617 31.005 31.823 -0.335 0.000 0.654 54 V HN 0.434 nan 8.190 nan 0.000 0.451 55 K N -0.116 120.205 120.400 -0.132 0.000 2.026 55 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 55 K C 2.146 178.711 176.600 -0.059 0.000 1.048 55 K CA 1.802 58.026 56.287 -0.106 0.000 0.929 55 K CB -0.229 32.220 32.500 -0.085 0.000 0.713 55 K HN 0.544 nan 8.250 nan 0.000 0.439 56 E N 0.211 120.386 120.200 -0.042 0.000 2.160 56 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 56 E C 1.480 178.090 176.600 0.018 0.000 0.991 56 E CA 1.187 57.579 56.400 -0.014 0.000 0.810 56 E CB 0.075 29.762 29.700 -0.020 0.000 0.742 56 E HN 0.139 nan 8.360 nan 0.000 0.466 57 S N -0.312 115.404 115.700 0.027 0.000 2.556 57 S HA -0.006 4.464 4.470 -0.000 0.000 0.216 57 S C 1.114 175.812 174.600 0.162 0.000 0.970 57 S CA 0.602 58.858 58.200 0.094 0.000 0.912 57 S CB 0.613 63.874 63.200 0.102 0.000 0.790 57 S HN 0.317 nan 8.310 nan 0.000 0.504 58 T N -0.893 113.692 114.554 0.052 0.000 3.380 58 T HA 0.119 4.469 4.350 -0.000 0.000 0.289 58 T C 1.312 175.961 174.700 -0.084 0.000 1.012 58 T CA 0.115 62.180 62.100 -0.059 0.000 0.944 58 T CB -0.107 68.631 68.868 -0.216 0.000 1.172 58 T HN 0.240 nan 8.240 nan 0.000 0.502 59 T N -0.251 114.344 114.554 0.070 0.000 2.904 59 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 59 T C 1.813 176.543 174.700 0.050 0.000 1.059 59 T CA 1.163 63.287 62.100 0.040 0.000 1.137 59 T CB -0.760 68.144 68.868 0.058 0.000 0.879 59 T HN 0.717 nan 8.240 nan 0.000 0.467 60 H N 1.084 120.147 119.070 -0.012 0.000 2.556 60 H HA 0.288 4.844 4.556 -0.000 0.000 0.268 60 H C 0.330 175.656 175.328 -0.004 0.000 0.996 60 H CA -0.201 55.844 56.048 -0.004 0.000 1.157 60 H CB -0.586 29.180 29.762 0.007 0.000 1.355 60 H HN 0.368 nan 8.280 nan 0.000 0.597 61 L N 3.560 124.582 121.223 -0.334 0.000 2.356 61 L HA 0.228 4.568 4.340 -0.000 0.000 0.264 61 L C -1.419 175.361 176.870 -0.149 0.000 1.029 61 L CA -1.820 52.854 54.840 -0.276 0.000 0.897 61 L CB 1.957 43.791 42.059 -0.375 0.000 1.256 61 L HN -0.033 nan 8.230 nan 0.000 0.444 62 P HA -0.142 nan 4.420 nan 0.000 0.218 62 P C 0.501 177.765 177.300 -0.060 0.000 1.149 62 P CA 1.168 64.233 63.100 -0.059 0.000 0.817 62 P CB 0.106 31.786 31.700 -0.033 0.000 0.785 63 N N -0.072 118.593 118.700 -0.057 0.000 2.295 63 N HA 0.077 4.816 4.740 -0.000 0.000 0.221 63 N C -0.017 175.455 175.510 -0.064 0.000 1.129 63 N CA -0.215 52.808 53.050 -0.045 0.000 0.836 63 N CB -0.490 37.986 38.487 -0.018 0.000 1.040 63 N HN 0.241 nan 8.380 nan 0.000 0.494 64 L N 0.602 121.764 121.223 -0.102 0.000 2.362 64 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 64 L C -0.813 175.965 176.870 -0.153 0.000 0.998 64 L CA -0.752 54.000 54.840 -0.147 0.000 0.820 64 L CB 1.415 43.345 42.059 -0.214 0.000 1.270 64 L HN 0.018 nan 8.230 nan 0.000 0.415 65 R N 4.048 124.461 120.500 -0.145 0.000 2.711 65 R HA 0.710 5.050 4.340 -0.000 0.000 0.284 65 R C -1.420 174.783 176.300 -0.163 0.000 0.968 65 R CA -1.029 54.994 56.100 -0.128 0.000 0.924 65 R CB 2.069 32.325 30.300 -0.073 0.000 1.162 65 R HN 0.332 nan 8.270 nan 0.000 0.465 66 V N 2.433 122.255 119.914 -0.153 0.000 2.398 66 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 66 V C -0.197 175.854 176.094 -0.070 0.000 1.026 66 V CA -0.559 61.638 62.300 -0.171 0.000 0.868 66 V CB 1.351 33.048 31.823 -0.210 0.000 0.982 66 V HN 0.702 nan 8.190 nan 0.000 0.443 67 Q N 2.609 122.392 119.800 -0.027 0.000 2.462 67 Q HA 0.584 4.924 4.340 -0.000 0.000 0.285 67 Q C -1.590 174.423 176.000 0.022 0.000 1.035 67 Q CA -0.906 54.945 55.803 0.081 0.000 0.799 67 Q CB 3.045 31.960 28.738 0.296 0.000 1.452 67 Q HN 0.484 nan 8.270 nan 0.000 0.404 68 V N 0.956 120.894 119.914 0.041 0.000 2.498 68 V HA 0.499 4.619 4.120 -0.000 0.000 0.279 68 V C 0.438 176.469 176.094 -0.105 0.000 1.048 68 V CA -0.275 61.970 62.300 -0.091 0.000 0.967 68 V CB 1.157 32.916 31.823 -0.107 0.000 0.988 68 V HN 0.835 nan 8.190 nan 0.000 0.473 69 G N 3.412 112.024 108.800 -0.313 0.000 2.367 69 G HA2 0.576 4.536 3.960 -0.000 0.000 0.314 69 G HA3 0.576 4.536 3.960 -0.000 0.000 0.314 69 G C -0.718 173.967 174.900 -0.358 0.000 1.130 69 G CA -0.365 44.580 45.100 -0.259 0.000 0.864 69 G HN 0.719 nan 8.290 nan 0.000 0.486 70 H N 0.500 119.643 119.070 0.120 0.000 2.538 70 H HA 0.542 5.098 4.556 -0.000 0.000 0.353 70 H C 0.931 176.302 175.328 0.071 0.000 1.109 70 H CA 0.307 56.400 56.048 0.075 0.000 1.192 70 H CB 1.635 31.441 29.762 0.073 0.000 1.555 70 H HN 1.083 nan 8.280 nan 0.000 0.518 71 G N 2.207 111.098 108.800 0.152 0.000 2.574 71 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.286 71 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.286 71 G C -0.159 174.787 174.900 0.077 0.000 1.212 71 G CA -0.177 44.983 45.100 0.101 0.000 0.979 71 G HN 0.573 nan 8.290 nan 0.000 0.557 72 L N 1.391 122.661 121.223 0.079 0.000 2.418 72 L HA 0.141 4.481 4.340 -0.000 0.000 0.274 72 L C 2.231 179.150 176.870 0.082 0.000 1.135 72 L CA -0.309 54.570 54.840 0.064 0.000 0.870 72 L CB 1.059 43.153 42.059 0.058 0.000 1.154 72 L HN 0.464 nan 8.230 nan 0.000 0.462 73 V N 4.573 124.514 119.914 0.045 0.000 2.250 73 V HA -0.312 3.808 4.120 -0.000 0.000 0.250 73 V C 2.283 178.434 176.094 0.095 0.000 1.060 73 V CA 2.252 64.578 62.300 0.043 0.000 1.030 73 V CB -0.640 31.175 31.823 -0.013 0.000 0.643 73 V HN 0.863 nan 8.190 nan 0.000 0.445 74 V N -1.468 118.484 119.914 0.063 0.000 2.469 74 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 74 V C 2.081 178.220 176.094 0.076 0.000 1.064 74 V CA 2.393 64.729 62.300 0.060 0.000 1.066 74 V CB -0.909 30.936 31.823 0.036 0.000 0.667 74 V HN 0.469 nan 8.190 nan 0.000 0.461 75 D N 0.071 120.525 120.400 0.091 0.000 2.084 75 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 75 D C 1.844 178.207 176.300 0.105 0.000 0.985 75 D CA 1.806 55.855 54.000 0.082 0.000 0.826 75 D CB -0.431 40.419 40.800 0.083 0.000 0.978 75 D HN 0.545 nan 8.370 nan 0.000 0.456 76 F N 1.719 121.672 119.950 0.004 0.000 2.091 76 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 76 F C 2.289 178.080 175.800 -0.015 0.000 1.103 76 F CA 1.276 59.274 58.000 -0.003 0.000 1.228 76 F CB -0.259 38.735 39.000 -0.010 0.000 0.984 76 F HN -0.219 nan 8.300 nan 0.000 0.477 77 V N 1.228 121.324 119.914 0.303 0.000 2.231 77 V HA -0.401 3.719 4.120 -0.000 0.000 0.250 77 V C 2.479 178.584 176.094 0.020 0.000 1.058 77 V CA 2.598 64.995 62.300 0.163 0.000 1.022 77 V CB -0.767 31.118 31.823 0.103 0.000 0.640 77 V HN 0.347 nan 8.190 nan 0.000 0.445 78 R N 0.526 121.030 120.500 0.007 0.000 2.115 78 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 78 R C 2.478 178.739 176.300 -0.066 0.000 1.111 78 R CA 1.507 57.594 56.100 -0.022 0.000 0.976 78 R CB -0.626 29.668 30.300 -0.009 0.000 0.870 78 R HN 0.685 nan 8.270 nan 0.000 0.445 79 S N -0.024 115.611 115.700 -0.108 0.000 2.507 79 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 79 S C 1.734 176.205 174.600 -0.215 0.000 0.988 79 S CA 0.731 58.835 58.200 -0.159 0.000 0.944 79 S CB -0.243 62.847 63.200 -0.182 0.000 0.762 79 S HN 0.358 nan 8.310 nan 0.000 0.526 80 C N 1.032 120.195 119.300 -0.228 0.000 2.697 80 C HA 0.591 5.051 4.460 -0.000 0.000 0.267 80 C C 2.049 176.979 174.990 -0.099 0.000 1.278 80 C CA -0.306 58.596 59.018 -0.192 0.000 1.708 80 C CB -1.289 26.339 27.740 -0.187 0.000 1.860 80 C HN 0.842 nan 8.230 nan 0.000 0.589 81 G N 0.859 109.614 108.800 -0.075 0.000 2.155 81 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 81 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 81 G C -0.023 174.862 174.900 -0.025 0.000 0.983 81 G CA 0.534 45.608 45.100 -0.044 0.000 0.676 81 G HN 0.515 nan 8.290 nan 0.000 0.528 82 M N -0.418 119.167 119.600 -0.024 0.000 2.513 82 M HA 0.607 5.087 4.480 -0.000 0.000 0.291 82 M C 1.303 177.605 176.300 0.005 0.000 1.190 82 M CA 0.374 55.668 55.300 -0.009 0.000 0.960 82 M CB 1.650 34.237 32.600 -0.021 0.000 1.517 82 M HN 0.329 nan 8.290 nan 0.000 0.499 83 T N -2.337 112.228 114.554 0.019 0.000 3.460 83 T HA 0.712 5.062 4.350 -0.000 0.000 0.304 83 T C -0.466 174.266 174.700 0.054 0.000 0.991 83 T CA -0.522 61.599 62.100 0.035 0.000 0.975 83 T CB 0.011 68.908 68.868 0.049 0.000 1.196 83 T HN 0.688 nan 8.240 nan 0.000 0.490 84 A N 0.990 123.825 122.820 0.025 0.000 2.486 84 A HA 0.854 5.174 4.320 -0.000 0.000 0.300 84 A C -1.276 176.278 177.584 -0.050 0.000 1.048 84 A CA -0.864 51.197 52.037 0.041 0.000 0.696 84 A CB 1.376 20.420 19.000 0.074 0.000 1.278 84 A HN 0.447 nan 8.150 nan 0.000 0.405 85 I N 1.059 121.612 120.570 -0.027 0.000 2.603 85 I HA 0.585 4.755 4.170 -0.000 0.000 0.300 85 I C -0.854 175.208 176.117 -0.092 0.000 1.017 85 I CA -1.019 60.234 61.300 -0.079 0.000 1.098 85 I CB 2.316 40.267 38.000 -0.081 0.000 1.279 85 I HN 0.341 nan 8.210 nan 0.000 0.437 86 V N 5.397 125.251 119.914 -0.100 0.000 2.531 86 V HA 0.488 4.608 4.120 -0.000 0.000 0.301 86 V C -0.427 175.673 176.094 0.010 0.000 1.034 86 V CA -0.710 61.563 62.300 -0.046 0.000 0.865 86 V CB 1.775 33.577 31.823 -0.035 0.000 0.995 86 V HN 0.652 nan 8.190 nan 0.000 0.424 87 K N 2.094 122.504 120.400 0.016 0.000 2.435 87 K HA 0.757 5.077 4.320 -0.000 0.000 0.251 87 K C 0.018 176.763 176.600 0.241 0.000 0.954 87 K CA -0.626 55.739 56.287 0.131 0.000 0.820 87 K CB 2.561 35.157 32.500 0.160 0.000 1.292 87 K HN 0.840 nan 8.250 nan 0.000 0.436 88 G N 1.287 110.212 108.800 0.208 0.000 2.425 88 G HA2 0.608 4.568 3.960 -0.000 0.000 0.302 88 G HA3 0.608 4.568 3.960 -0.000 0.000 0.302 88 G C -0.938 174.082 174.900 0.200 0.000 1.159 88 G CA -0.610 44.604 45.100 0.190 0.000 0.865 88 G HN 0.343 nan 8.290 nan 0.000 0.515 89 L N 1.313 122.634 121.223 0.162 0.000 2.381 89 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 89 L C 1.178 178.089 176.870 0.068 0.000 0.988 89 L CA -0.806 54.097 54.840 0.104 0.000 0.824 89 L CB 2.701 44.801 42.059 0.070 0.000 1.263 89 L HN 0.659 nan 8.230 nan 0.000 0.410 90 R N 0.309 120.842 120.500 0.055 0.000 2.075 90 R HA 0.094 4.434 4.340 -0.000 0.000 0.220 90 R C 0.430 176.756 176.300 0.044 0.000 1.118 90 R CA 0.975 57.103 56.100 0.046 0.000 0.986 90 R CB 0.287 30.612 30.300 0.042 0.000 0.884 90 R HN 0.731 nan 8.270 nan 0.000 0.439 91 T N -4.234 110.348 114.554 0.048 0.000 2.901 91 T HA 0.400 4.750 4.350 -0.000 0.000 0.293 91 T C 1.129 175.864 174.700 0.058 0.000 1.084 91 T CA -0.504 61.623 62.100 0.045 0.000 1.008 91 T CB 2.019 70.915 68.868 0.047 0.000 1.170 91 T HN 0.097 nan 8.240 nan 0.000 0.509 92 G N 0.045 108.877 108.800 0.054 0.000 2.462 92 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 92 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 92 G C 1.436 176.413 174.900 0.128 0.000 1.121 92 G CA 1.488 46.642 45.100 0.090 0.000 0.758 92 G HN 0.981 nan 8.290 nan 0.000 0.559 93 T N -0.853 113.749 114.554 0.080 0.000 2.978 93 T HA -0.032 4.318 4.350 -0.000 0.000 0.262 93 T C 1.885 176.625 174.700 0.066 0.000 1.063 93 T CA 1.455 63.593 62.100 0.063 0.000 1.140 93 T CB -0.273 68.619 68.868 0.040 0.000 0.886 93 T HN 0.153 nan 8.240 nan 0.000 0.470 94 D N 0.376 120.819 120.400 0.073 0.000 2.123 94 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 94 D C 1.640 177.952 176.300 0.019 0.000 0.992 94 D CA 1.042 55.083 54.000 0.068 0.000 0.833 94 D CB -0.422 40.416 40.800 0.062 0.000 0.954 94 D HN 0.463 nan 8.370 nan 0.000 0.455 95 F N 2.068 121.942 119.950 -0.127 0.000 2.095 95 F HA -0.167 4.360 4.527 0.000 0.000 0.298 95 F C 2.277 177.982 175.800 -0.157 0.000 1.104 95 F CA 1.503 59.357 58.000 -0.244 0.000 1.232 95 F CB -0.284 38.577 39.000 -0.233 0.000 0.987 95 F HN -0.122 nan 8.300 nan 0.000 0.475 96 E N -1.218 118.858 120.200 -0.207 0.000 2.085 96 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 96 E C 2.078 178.596 176.600 -0.137 0.000 0.994 96 E CA 1.558 57.816 56.400 -0.236 0.000 0.801 96 E CB -0.508 29.158 29.700 -0.057 0.000 0.743 96 E HN 0.553 nan 8.360 nan 0.000 0.453 97 Y N 1.820 122.008 120.300 -0.187 0.000 2.163 97 Y HA -0.169 4.380 4.550 -0.000 0.000 0.288 97 Y C 1.943 177.748 175.900 -0.160 0.000 1.136 97 Y CA 1.329 59.346 58.100 -0.138 0.000 1.147 97 Y CB -0.103 38.311 38.460 -0.076 0.000 0.987 97 Y HN -0.045 nan 8.280 nan 0.000 0.509 98 E N 0.475 120.497 120.200 -0.297 0.000 2.153 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 98 E C 2.374 178.820 176.600 -0.258 0.000 0.988 98 E CA 1.147 57.349 56.400 -0.330 0.000 0.811 98 E CB -0.688 28.908 29.700 -0.174 0.000 0.746 98 E HN 0.601 nan 8.360 nan 0.000 0.466 99 L N 0.888 121.814 121.223 -0.495 0.000 2.046 99 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 99 L C 2.346 179.108 176.870 -0.180 0.000 1.077 99 L CA 1.546 56.129 54.840 -0.427 0.000 0.747 99 L CB -0.137 41.426 42.059 -0.827 0.000 0.896 99 L HN 0.036 nan 8.230 nan 0.000 0.432 100 Q N -0.487 119.216 119.800 -0.163 0.000 2.061 100 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 100 Q C 2.296 178.263 176.000 -0.055 0.000 0.984 100 Q CA 2.445 58.208 55.803 -0.067 0.000 0.846 100 Q CB -0.276 28.466 28.738 0.008 0.000 0.902 100 Q HN 0.571 nan 8.270 nan 0.000 0.421 101 M N -0.154 119.377 119.600 -0.115 0.000 2.080 101 M HA -0.242 4.238 4.480 -0.000 0.000 0.260 101 M C 2.358 178.636 176.300 -0.037 0.000 1.068 101 M CA 1.589 56.826 55.300 -0.105 0.000 1.109 101 M CB -0.407 32.057 32.600 -0.226 0.000 1.342 101 M HN 0.318 nan 8.290 nan 0.000 0.405 102 A N -0.090 122.729 122.820 -0.000 0.000 1.883 102 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 102 A C 1.938 179.536 177.584 0.022 0.000 1.186 102 A CA 1.850 53.909 52.037 0.037 0.000 0.624 102 A CB -0.852 18.246 19.000 0.163 0.000 0.822 102 A HN 0.584 nan 8.150 nan 0.000 0.444 103 Q N -1.851 117.960 119.800 0.018 0.000 2.084 103 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 103 Q C 2.143 178.173 176.000 0.049 0.000 0.978 103 Q CA 1.785 57.604 55.803 0.026 0.000 0.844 103 Q CB -0.284 28.458 28.738 0.006 0.000 0.898 103 Q HN 0.714 nan 8.270 nan 0.000 0.426 104 M N 1.097 120.717 119.600 0.033 0.000 2.067 104 M HA -0.158 4.321 4.480 -0.000 0.000 0.260 104 M C 1.349 177.698 176.300 0.080 0.000 1.069 104 M CA 1.655 56.988 55.300 0.056 0.000 1.117 104 M CB -0.284 32.332 32.600 0.026 0.000 1.334 104 M HN 0.032 nan 8.290 nan 0.000 0.407 105 N N 0.397 119.121 118.700 0.041 0.000 2.149 105 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 105 N C 1.727 177.257 175.510 0.034 0.000 1.019 105 N CA 1.186 54.254 53.050 0.030 0.000 0.857 105 N CB -0.463 38.027 38.487 0.005 0.000 0.997 105 N HN 0.417 nan 8.380 nan 0.000 0.426 106 K N 0.232 120.655 120.400 0.038 0.000 2.097 106 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 106 K C 1.877 178.505 176.600 0.046 0.000 1.050 106 K CA 0.905 57.212 56.287 0.032 0.000 0.938 106 K CB -0.262 32.255 32.500 0.029 0.000 0.718 106 K HN 0.338 nan 8.250 nan 0.000 0.442 107 H N 1.304 120.375 119.070 0.001 0.000 2.321 107 H HA -0.061 4.495 4.556 -0.000 0.000 0.300 107 H C 1.911 177.243 175.328 0.006 0.000 1.087 107 H CA 2.249 58.299 56.048 0.004 0.000 1.319 107 H CB -0.109 29.656 29.762 0.004 0.000 1.379 107 H HN 0.277 nan 8.280 nan 0.000 0.501 108 I N -3.022 117.561 120.570 0.021 0.000 3.251 108 I HA 0.288 4.458 4.170 -0.000 0.000 0.277 108 I C 1.551 177.639 176.117 -0.049 0.000 1.268 108 I CA 1.140 62.428 61.300 -0.020 0.000 1.449 108 I CB 0.315 38.355 38.000 0.067 0.000 1.083 108 I HN 0.319 nan 8.210 nan 0.000 0.464 109 A N 0.515 123.311 122.820 -0.039 0.000 2.732 109 A HA 0.514 4.834 4.320 -0.000 0.000 0.201 109 A C 1.566 179.137 177.584 -0.020 0.000 1.390 109 A CA 0.444 52.468 52.037 -0.023 0.000 1.064 109 A CB -0.070 18.931 19.000 0.002 0.000 1.348 109 A HN 0.703 nan 8.150 nan 0.000 0.565 110 G N -0.438 108.346 108.800 -0.025 0.000 2.168 110 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.263 110 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.263 110 G C 0.258 175.162 174.900 0.006 0.000 0.977 110 G CA 0.367 45.460 45.100 -0.011 0.000 0.659 110 G HN 1.100 nan 8.290 nan 0.000 0.533 111 V N 1.129 121.047 119.914 0.007 0.000 2.530 111 V HA 0.447 4.567 4.120 -0.000 0.000 0.282 111 V C 0.519 176.615 176.094 0.002 0.000 1.048 111 V CA -0.470 61.839 62.300 0.014 0.000 0.997 111 V CB 1.649 33.480 31.823 0.013 0.000 0.987 111 V HN 0.336 nan 8.190 nan 0.000 0.477 112 D N 2.564 122.972 120.400 0.014 0.000 2.332 112 D HA 0.482 5.122 4.640 -0.000 0.000 0.252 112 D C -0.353 175.890 176.300 -0.095 0.000 1.050 112 D CA -0.134 53.837 54.000 -0.047 0.000 0.970 112 D CB 1.989 42.771 40.800 -0.029 0.000 1.141 112 D HN 0.569 nan 8.370 nan 0.000 0.485 113 T N 1.609 116.001 114.554 -0.271 0.000 2.824 113 T HA 0.484 4.834 4.350 -0.000 0.000 0.282 113 T C -0.691 173.608 174.700 -0.668 0.000 0.993 113 T CA -0.450 61.416 62.100 -0.390 0.000 0.967 113 T CB 0.495 69.075 68.868 -0.480 0.000 0.960 113 T HN 0.106 nan 8.240 nan 0.000 0.441 114 F N 2.299 122.016 119.950 -0.389 0.000 2.482 114 F HA 0.668 5.195 4.527 -0.000 0.000 0.331 114 F C -0.460 175.140 175.800 -0.334 0.000 1.115 114 F CA -1.238 56.628 58.000 -0.224 0.000 0.955 114 F CB 1.108 40.138 39.000 0.050 0.000 1.136 114 F HN 0.442 nan 8.300 nan 0.000 0.452 115 F N 2.022 122.117 119.950 0.242 0.000 2.450 115 F HA 0.688 5.215 4.527 -0.000 0.000 0.332 115 F C -0.267 175.633 175.800 0.167 0.000 1.093 115 F CA -1.194 56.913 58.000 0.179 0.000 1.003 115 F CB 1.660 40.752 39.000 0.153 0.000 1.151 115 F HN 0.025 nan 8.300 nan 0.000 0.474 116 V N 2.625 122.741 119.914 0.337 0.000 2.487 116 V HA 0.681 4.801 4.120 -0.000 0.000 0.298 116 V C -0.209 175.988 176.094 0.172 0.000 1.028 116 V CA -1.039 61.394 62.300 0.222 0.000 0.860 116 V CB 1.574 33.511 31.823 0.189 0.000 0.991 116 V HN 0.938 nan 8.190 nan 0.000 0.427 117 A N 3.709 126.601 122.820 0.120 0.000 2.477 117 A HA 0.458 4.778 4.320 -0.000 0.000 0.246 117 A C 0.668 178.297 177.584 0.075 0.000 1.078 117 A CA 0.372 52.457 52.037 0.079 0.000 0.770 117 A CB 0.346 19.373 19.000 0.045 0.000 1.011 117 A HN 0.886 nan 8.150 nan 0.000 0.494 118 T N 1.424 116.017 114.554 0.065 0.000 2.939 118 T HA 0.345 4.695 4.350 -0.000 0.000 0.319 118 T C 0.652 175.384 174.700 0.054 0.000 1.082 118 T CA 0.358 62.495 62.100 0.062 0.000 1.133 118 T CB -0.103 68.795 68.868 0.050 0.000 1.019 118 T HN 1.406 nan 8.240 nan 0.000 0.548 119 A N 6.302 129.164 122.820 0.070 0.000 2.440 119 A HA 0.454 4.774 4.320 -0.000 0.000 0.251 119 A C -1.098 176.467 177.584 -0.032 0.000 1.089 119 A CA -1.332 50.719 52.037 0.024 0.000 0.779 119 A CB -0.047 18.978 19.000 0.043 0.000 1.022 119 A HN 0.720 nan 8.150 nan 0.000 0.492 120 P HA -0.270 nan 4.420 nan 0.000 0.217 120 P C 1.459 178.716 177.300 -0.072 0.000 1.158 120 P CA 2.099 65.177 63.100 -0.037 0.000 0.887 120 P CB -0.018 31.660 31.700 -0.037 0.000 0.792 121 R N -1.464 118.897 120.500 -0.231 0.000 2.237 121 R HA -0.096 4.244 4.340 -0.000 0.000 0.219 121 R C 1.114 177.151 176.300 -0.439 0.000 1.080 121 R CA 1.413 57.312 56.100 -0.335 0.000 0.995 121 R CB -1.133 28.860 30.300 -0.512 0.000 0.875 121 R HN 0.297 nan 8.270 nan 0.000 0.462 122 Y N 1.408 121.639 120.300 -0.116 0.000 2.555 122 Y HA 0.174 4.724 4.550 0.000 0.000 0.259 122 Y C 2.097 177.832 175.900 -0.275 0.000 1.179 122 Y CA -0.183 57.739 58.100 -0.297 0.000 1.230 122 Y CB 0.756 39.075 38.460 -0.235 0.000 1.146 122 Y HN 0.180 nan 8.280 nan 0.000 0.526 123 S N 0.713 116.412 115.700 -0.002 0.000 2.400 123 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 123 S C 1.364 176.021 174.600 0.095 0.000 1.025 123 S CA 1.474 59.716 58.200 0.069 0.000 0.993 123 S CB -1.099 62.175 63.200 0.123 0.000 0.808 123 S HN 0.624 nan 8.310 nan 0.000 0.478 124 F N 0.844 120.817 119.950 0.039 0.000 2.693 124 F HA 0.616 5.143 4.527 -0.000 0.000 0.303 124 F C -0.072 175.745 175.800 0.028 0.000 1.097 124 F CA -1.007 57.010 58.000 0.028 0.000 1.330 124 F CB -0.229 38.784 39.000 0.022 0.000 1.067 124 F HN -0.103 nan 8.300 nan 0.000 0.565 125 V N 2.151 121.827 119.914 -0.397 0.000 2.465 125 V HA 0.538 4.658 4.120 -0.000 0.000 0.279 125 V C 0.107 176.094 176.094 -0.179 0.000 1.045 125 V CA -0.314 61.783 62.300 -0.337 0.000 0.938 125 V CB 0.917 32.484 31.823 -0.426 0.000 0.986 125 V HN 0.481 nan 8.190 nan 0.000 0.467 126 S N 2.131 117.768 115.700 -0.105 0.000 2.556 126 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 126 S C 0.571 175.149 174.600 -0.037 0.000 1.135 126 S CA -0.229 57.922 58.200 -0.080 0.000 0.858 126 S CB 1.859 65.049 63.200 -0.018 0.000 1.114 126 S HN 0.441 nan 8.310 nan 0.000 0.468 127 S N 1.939 117.637 115.700 -0.004 0.000 2.353 127 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 127 S C 2.247 176.884 174.600 0.061 0.000 1.035 127 S CA 2.012 60.248 58.200 0.061 0.000 1.025 127 S CB -0.846 62.428 63.200 0.122 0.000 0.902 127 S HN 1.014 nan 8.310 nan 0.000 0.440 128 S N 2.182 117.911 115.700 0.049 0.000 2.356 128 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 128 S C 1.843 176.471 174.600 0.046 0.000 1.032 128 S CA 1.091 59.319 58.200 0.047 0.000 1.005 128 S CB -0.816 62.405 63.200 0.036 0.000 0.867 128 S HN 0.277 nan 8.310 nan 0.000 0.449 129 L N 2.553 123.803 121.223 0.045 0.000 1.989 129 L HA 0.047 4.387 4.340 -0.000 0.000 0.211 129 L C 2.778 179.687 176.870 0.064 0.000 1.071 129 L CA 1.845 56.720 54.840 0.057 0.000 0.749 129 L CB -1.504 40.600 42.059 0.074 0.000 0.890 129 L HN 0.371 nan 8.230 nan 0.000 0.431 130 A N -0.898 121.957 122.820 0.058 0.000 1.917 130 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 130 A C 2.378 180.004 177.584 0.071 0.000 1.182 130 A CA 2.155 54.230 52.037 0.063 0.000 0.633 130 A CB -0.547 18.481 19.000 0.045 0.000 0.819 130 A HN 0.518 nan 8.150 nan 0.000 0.448 131 K N -0.858 119.587 120.400 0.075 0.000 1.985 131 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 131 K C 2.191 178.820 176.600 0.048 0.000 1.047 131 K CA 1.502 57.832 56.287 0.073 0.000 0.932 131 K CB -0.251 32.294 32.500 0.073 0.000 0.716 131 K HN 0.697 nan 8.250 nan 0.000 0.439 132 E N 0.736 120.961 120.200 0.041 0.000 2.136 132 E HA -0.244 4.105 4.350 -0.000 0.000 0.202 132 E C 1.826 178.447 176.600 0.034 0.000 1.019 132 E CA 1.730 58.149 56.400 0.032 0.000 0.819 132 E CB 0.069 29.788 29.700 0.032 0.000 0.739 132 E HN 0.058 nan 8.360 nan 0.000 0.458 133 V N 0.648 120.589 119.914 0.045 0.000 2.407 133 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 133 V C 2.395 178.515 176.094 0.044 0.000 1.041 133 V CA 1.633 63.961 62.300 0.046 0.000 1.040 133 V CB -0.463 31.396 31.823 0.061 0.000 0.671 133 V HN 0.474 nan 8.190 nan 0.000 0.455 134 A N 0.821 123.671 122.820 0.050 0.000 1.968 134 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 134 A C 2.145 179.752 177.584 0.038 0.000 1.169 134 A CA 1.810 53.877 52.037 0.050 0.000 0.638 134 A CB -0.521 18.518 19.000 0.065 0.000 0.812 134 A HN 0.667 nan 8.150 nan 0.000 0.446 135 M N -1.644 117.974 119.600 0.030 0.000 2.691 135 M HA 0.324 4.804 4.480 -0.000 0.000 0.227 135 M C 0.127 176.435 176.300 0.013 0.000 1.120 135 M CA 1.198 56.508 55.300 0.015 0.000 1.034 135 M CB -0.172 32.429 32.600 0.002 0.000 1.675 135 M HN 0.179 nan 8.290 nan 0.000 0.514 136 L N 0.158 121.392 121.223 0.019 0.000 3.333 136 L HA 0.463 4.803 4.340 -0.000 0.000 0.299 136 L C 0.958 177.839 176.870 0.019 0.000 1.256 136 L CA 0.184 55.033 54.840 0.016 0.000 1.037 136 L CB 0.821 42.889 42.059 0.016 0.000 1.423 136 L HN 0.646 nan 8.230 nan 0.000 0.605 137 G N -0.112 108.701 108.800 0.022 0.000 2.175 137 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 137 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 137 G C 0.567 175.483 174.900 0.027 0.000 0.982 137 G CA -0.173 44.941 45.100 0.023 0.000 0.641 137 G HN 0.500 nan 8.290 nan 0.000 0.527 138 G N -0.093 108.726 108.800 0.031 0.000 2.432 138 G HA2 0.457 4.417 3.960 -0.000 0.000 0.257 138 G HA3 0.457 4.417 3.960 -0.000 0.000 0.257 138 G C -0.435 174.492 174.900 0.044 0.000 1.238 138 G CA 0.420 45.542 45.100 0.036 0.000 0.838 138 G HN 0.301 nan 8.290 nan 0.000 0.547 139 D N 1.384 121.811 120.400 0.045 0.000 2.422 139 D HA 0.161 4.801 4.640 -0.000 0.000 0.227 139 D C 1.238 177.576 176.300 0.063 0.000 1.190 139 D CA -0.563 53.466 54.000 0.049 0.000 0.905 139 D CB 0.998 41.823 40.800 0.041 0.000 1.034 139 D HN 0.156 nan 8.370 nan 0.000 0.507 140 V N 1.622 121.576 119.914 0.066 0.000 3.444 140 V HA 0.070 4.190 4.120 -0.000 0.000 0.308 140 V C 1.852 177.984 176.094 0.063 0.000 1.371 140 V CA 0.440 62.786 62.300 0.077 0.000 1.141 140 V CB -0.656 31.212 31.823 0.074 0.000 1.037 140 V HN 0.468 nan 8.190 nan 0.000 0.433 141 S N 0.846 116.579 115.700 0.056 0.000 2.402 141 S HA -0.276 4.194 4.470 -0.000 0.000 0.233 141 S C 1.596 176.225 174.600 0.047 0.000 1.030 141 S CA 1.920 60.147 58.200 0.045 0.000 1.003 141 S CB -0.595 62.629 63.200 0.040 0.000 0.813 141 S HN 0.731 nan 8.310 nan 0.000 0.477 142 E N 0.377 120.616 120.200 0.067 0.000 2.511 142 E HA 0.183 4.533 4.350 -0.000 0.000 0.196 142 E C 1.254 177.911 176.600 0.095 0.000 1.066 142 E CA 0.318 56.767 56.400 0.083 0.000 0.871 142 E CB -0.081 29.678 29.700 0.100 0.000 0.863 142 E HN 0.620 nan 8.360 nan 0.000 0.520 143 L N -0.022 121.235 121.223 0.057 0.000 2.638 143 L HA 0.259 4.599 4.340 -0.000 0.000 0.232 143 L C 0.361 177.180 176.870 -0.086 0.000 1.099 143 L CA 0.042 54.879 54.840 -0.004 0.000 0.883 143 L CB 0.417 42.468 42.059 -0.013 0.000 1.136 143 L HN -0.016 nan 8.230 nan 0.000 0.492 144 L N -0.223 120.976 121.223 -0.040 0.000 2.341 144 L HA 0.523 4.863 4.340 -0.000 0.000 0.267 144 L C -2.403 174.445 176.870 -0.037 0.000 1.009 144 L CA -2.068 52.743 54.840 -0.048 0.000 0.819 144 L CB 1.706 43.758 42.059 -0.011 0.000 1.323 144 L HN -0.305 nan 8.230 nan 0.000 0.425 145 P HA -0.026 nan 4.420 nan 0.000 0.267 145 P C 0.239 177.532 177.300 -0.010 0.000 1.200 145 P CA -0.055 63.032 63.100 -0.022 0.000 0.772 145 P CB 0.743 32.435 31.700 -0.015 0.000 0.855 146 E N 6.165 126.363 120.200 -0.004 0.000 2.065 146 E HA -0.204 4.146 4.350 -0.000 0.000 0.201 146 E C -0.819 175.782 176.600 0.003 0.000 1.016 146 E CA 2.491 58.892 56.400 0.003 0.000 0.818 146 E CB -1.993 27.709 29.700 0.003 0.000 0.749 146 E HN 0.386 nan 8.360 nan 0.000 0.453 147 P HA -0.081 nan 4.420 nan 0.000 0.223 147 P C 1.453 178.743 177.300 -0.016 0.000 1.151 147 P CA 0.905 64.001 63.100 -0.007 0.000 0.787 147 P CB 0.095 31.788 31.700 -0.012 0.000 0.788 148 V N 0.780 120.677 119.914 -0.028 0.000 2.323 148 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 148 V C 2.527 178.624 176.094 0.006 0.000 1.041 148 V CA 2.216 64.486 62.300 -0.051 0.000 1.025 148 V CB -1.699 30.087 31.823 -0.061 0.000 0.656 148 V HN 0.129 nan 8.190 nan 0.000 0.451 149 N N -0.018 118.692 118.700 0.017 0.000 2.289 149 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 149 N C 1.922 177.461 175.510 0.048 0.000 1.016 149 N CA 1.231 54.305 53.050 0.039 0.000 0.872 149 N CB -0.169 38.336 38.487 0.031 0.000 0.973 149 N HN 0.335 nan 8.380 nan 0.000 0.433 150 R N 0.260 120.782 120.500 0.037 0.000 2.073 150 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 150 R C 2.112 178.449 176.300 0.063 0.000 1.134 150 R CA 1.342 57.466 56.100 0.041 0.000 0.952 150 R CB -0.017 30.300 30.300 0.029 0.000 0.850 150 R HN 0.227 nan 8.270 nan 0.000 0.433 151 R N 0.204 120.750 120.500 0.077 0.000 2.091 151 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 151 R C 2.417 178.830 176.300 0.188 0.000 1.136 151 R CA 1.600 57.783 56.100 0.139 0.000 0.959 151 R CB -0.520 29.878 30.300 0.164 0.000 0.856 151 R HN 0.281 nan 8.270 nan 0.000 0.437 152 L N 0.397 121.737 121.223 0.196 0.000 2.012 152 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 152 L C 2.636 179.565 176.870 0.097 0.000 1.073 152 L CA 1.475 56.420 54.840 0.175 0.000 0.748 152 L CB -0.424 41.731 42.059 0.161 0.000 0.891 152 L HN 0.208 nan 8.230 nan 0.000 0.431 153 R N -0.058 120.489 120.500 0.079 0.000 2.159 153 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 153 R C 0.585 176.913 176.300 0.048 0.000 1.131 153 R CA 1.085 57.218 56.100 0.054 0.000 0.982 153 R CB -0.330 29.998 30.300 0.046 0.000 0.868 153 R HN 0.361 nan 8.270 nan 0.000 0.453 154 D N 0.360 120.796 120.400 0.060 0.000 2.504 154 D HA 0.019 4.659 4.640 -0.000 0.000 0.243 154 D C 0.298 176.623 176.300 0.041 0.000 1.203 154 D CA 0.463 54.493 54.000 0.050 0.000 0.847 154 D CB 0.163 40.998 40.800 0.058 0.000 0.973 154 D HN 0.123 nan 8.370 nan 0.000 0.490 155 R N 0.058 120.577 120.500 0.033 0.000 2.668 155 R HA 0.246 4.586 4.340 -0.000 0.000 0.435 155 R C 0.295 176.600 176.300 0.008 0.000 1.059 155 R CA -0.326 55.780 56.100 0.009 0.000 1.073 155 R CB 0.867 31.160 30.300 -0.013 0.000 1.401 155 R HN 0.074 nan 8.270 nan 0.000 0.590 156 L N 0.000 121.232 121.223 0.015 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.848 54.840 0.013 0.000 0.813 156 L CB 0.000 42.069 42.059 0.016 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502