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 3fqy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N -0.431 119.774 120.200 0.008 0.000 2.373 2 E HA 0.377 4.726 4.350 -0.001 0.000 0.263 2 E C -0.443 176.170 176.600 0.022 0.000 1.073 2 E CA -0.181 56.212 56.400 -0.012 0.000 0.894 2 E CB 0.901 30.586 29.700 -0.025 0.000 1.008 2 E HN 0.600 nan 8.360 nan 0.000 0.420 3 c N 2.182 120.744 118.600 -0.064 0.000 2.778 3 c HA 0.275 4.844 4.570 -0.001 0.000 0.252 3 c C -0.271 173.427 174.090 -0.654 0.000 1.693 3 c CA -0.453 55.828 56.329 -0.081 0.000 1.724 3 c CB -1.478 40.989 42.510 -0.071 0.000 3.153 3 c HN 0.591 nan 8.230 nan 0.000 0.493 4 S N -0.791 114.503 115.700 -0.675 0.000 2.588 4 S HA 0.828 5.297 4.470 -0.001 0.000 0.269 4 S C -1.498 172.752 174.600 -0.583 0.000 1.157 4 S CA -0.608 57.016 58.200 -0.960 0.000 0.824 4 S CB 1.898 64.750 63.200 -0.580 0.000 1.126 4 S HN 0.282 nan 8.310 nan 0.000 0.464 5 V N 0.695 120.287 119.914 -0.535 0.000 3.012 5 V HA 0.586 4.705 4.120 -0.001 0.000 0.307 5 V C -2.061 173.848 176.094 -0.308 0.000 1.166 5 V CA -0.616 61.514 62.300 -0.284 0.000 0.974 5 V CB 2.222 33.970 31.823 -0.126 0.000 1.040 5 V HN 1.050 nan 8.190 nan 0.000 0.428 6 D N 5.872 126.143 120.400 -0.216 0.000 2.233 6 D HA 0.553 5.193 4.640 -0.001 0.000 0.240 6 D C -0.583 175.613 176.300 -0.173 0.000 1.074 6 D CA 0.006 53.894 54.000 -0.187 0.000 0.838 6 D CB 1.714 42.442 40.800 -0.120 0.000 1.124 6 D HN 0.324 nan 8.370 nan 0.000 0.475 7 I N 1.844 122.299 120.570 -0.191 0.000 2.545 7 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 7 I C -0.048 176.058 176.117 -0.018 0.000 1.040 7 I CA -0.655 60.544 61.300 -0.169 0.000 1.068 7 I CB 1.898 39.668 38.000 -0.382 0.000 1.251 7 I HN 0.144 nan 8.210 nan 0.000 0.424 8 Q N 3.359 123.206 119.800 0.079 0.000 2.365 8 Q HA 0.703 5.043 4.340 -0.001 0.000 0.269 8 Q C -0.135 175.999 176.000 0.223 0.000 1.061 8 Q CA -0.812 55.070 55.803 0.131 0.000 0.816 8 Q CB 3.094 31.882 28.738 0.083 0.000 1.325 8 Q HN 0.838 nan 8.270 nan 0.000 0.446 9 G N 1.688 110.560 108.800 0.119 0.000 2.544 9 G HA2 0.463 4.422 3.960 -0.001 0.000 0.313 9 G HA3 0.463 4.422 3.960 -0.001 0.000 0.313 9 G C -0.772 174.000 174.900 -0.213 0.000 1.316 9 G CA -0.465 44.515 45.100 -0.200 0.000 0.944 9 G HN 0.639 nan 8.290 nan 0.000 0.489 10 N N 0.369 118.975 118.700 -0.158 0.000 2.671 10 N HA 0.299 5.039 4.740 -0.001 0.000 0.303 10 N C 0.166 175.742 175.510 0.110 0.000 1.277 10 N CA -0.936 52.111 53.050 -0.005 0.000 0.933 10 N CB 0.904 39.401 38.487 0.018 0.000 1.190 10 N HN 0.141 nan 8.380 nan 0.000 0.600 11 D N -1.203 119.272 120.400 0.126 0.000 2.348 11 D HA -0.045 4.594 4.640 -0.001 0.000 0.216 11 D C 0.462 176.776 176.300 0.022 0.000 0.970 11 D CA 0.946 55.006 54.000 0.101 0.000 0.889 11 D CB -0.039 40.812 40.800 0.085 0.000 0.912 11 D HN 0.479 nan 8.370 nan 0.000 0.524 12 Q N -0.483 119.313 119.800 -0.006 0.000 2.320 12 Q HA 0.259 4.598 4.340 -0.001 0.000 0.201 12 Q C 0.714 176.647 176.000 -0.112 0.000 0.910 12 Q CA -0.195 55.581 55.803 -0.045 0.000 0.946 12 Q CB 0.011 28.731 28.738 -0.030 0.000 1.062 12 Q HN 0.136 nan 8.270 nan 0.000 0.503 13 M N 0.151 119.648 119.600 -0.173 0.000 2.537 13 M HA -0.325 4.154 4.480 -0.001 0.000 0.205 13 M C -1.427 174.669 176.300 -0.340 0.000 0.450 13 M CA 0.613 55.697 55.300 -0.360 0.000 0.553 13 M CB -0.684 31.680 32.600 -0.394 0.000 2.046 13 M HN 0.216 nan 8.290 nan 0.000 0.797 14 Q N 0.038 119.663 119.800 -0.291 0.000 2.337 14 Q HA 0.637 4.976 4.340 -0.001 0.000 0.266 14 Q C -0.872 174.990 176.000 -0.229 0.000 1.023 14 Q CA -0.713 54.960 55.803 -0.218 0.000 0.829 14 Q CB 1.486 30.181 28.738 -0.071 0.000 1.306 14 Q HN 0.255 nan 8.270 nan 0.000 0.449 15 F N 1.983 121.897 119.950 -0.060 0.000 2.371 15 F HA 0.112 4.639 4.527 -0.001 0.000 0.329 15 F C 1.637 177.459 175.800 0.037 0.000 1.107 15 F CA -0.990 57.017 58.000 0.012 0.000 1.137 15 F CB 0.665 39.767 39.000 0.169 0.000 1.214 15 F HN 0.613 nan 8.300 nan 0.000 0.536 16 N N -0.362 118.500 118.700 0.270 0.000 2.512 16 N HA -0.100 4.639 4.740 -0.001 0.000 0.183 16 N C 0.226 175.825 175.510 0.147 0.000 1.073 16 N CA 0.690 53.829 53.050 0.148 0.000 0.911 16 N CB 0.050 38.590 38.487 0.089 0.000 0.964 16 N HN 0.548 nan 8.380 nan 0.000 0.447 17 T N -0.040 114.640 114.554 0.210 0.000 2.889 17 T HA 0.290 4.639 4.350 -0.001 0.000 0.315 17 T C -1.178 173.738 174.700 0.359 0.000 1.291 17 T CA -0.774 61.450 62.100 0.206 0.000 1.028 17 T CB 1.064 70.010 68.868 0.129 0.000 1.235 17 T HN 0.258 nan 8.240 nan 0.000 0.491 18 N N 1.667 120.550 118.700 0.305 0.000 2.282 18 N HA 0.522 5.261 4.740 -0.001 0.000 0.240 18 N C -0.537 175.162 175.510 0.314 0.000 1.182 18 N CA -0.220 53.019 53.050 0.314 0.000 0.874 18 N CB 0.983 39.556 38.487 0.142 0.000 1.126 18 N HN 0.740 nan 8.380 nan 0.000 0.516 19 A N 0.308 123.358 122.820 0.382 0.000 2.491 19 A HA 0.660 4.980 4.320 -0.001 0.000 0.293 19 A C -1.431 176.324 177.584 0.284 0.000 1.047 19 A CA -0.662 51.572 52.037 0.328 0.000 0.735 19 A CB 0.925 20.030 19.000 0.175 0.000 1.281 19 A HN 0.198 nan 8.150 nan 0.000 0.398 20 I N 1.985 122.736 120.570 0.302 0.000 2.509 20 I HA 0.600 4.769 4.170 -0.001 0.000 0.293 20 I C 0.199 176.374 176.117 0.097 0.000 1.020 20 I CA -0.588 60.798 61.300 0.145 0.000 1.088 20 I CB 2.722 40.776 38.000 0.089 0.000 1.267 20 I HN 0.759 nan 8.210 nan 0.000 0.430 21 T N 2.614 117.187 114.554 0.032 0.000 2.841 21 T HA 0.699 5.048 4.350 -0.001 0.000 0.283 21 T C -0.754 173.853 174.700 -0.154 0.000 1.000 21 T CA -0.704 61.382 62.100 -0.023 0.000 0.977 21 T CB 1.777 70.655 68.868 0.016 0.000 0.979 21 T HN 0.197 nan 8.240 nan 0.000 0.446 22 V N 3.647 123.412 119.914 -0.248 0.000 2.357 22 V HA 0.367 4.487 4.120 -0.001 0.000 0.284 22 V C 0.104 176.101 176.094 -0.162 0.000 1.018 22 V CA -0.874 61.169 62.300 -0.430 0.000 0.841 22 V CB 1.381 32.829 31.823 -0.625 0.000 0.991 22 V HN 1.033 nan 8.190 nan 0.000 0.437 23 D N 4.369 124.729 120.400 -0.068 0.000 2.351 23 D HA 0.126 4.766 4.640 -0.001 0.000 0.251 23 D C 1.134 177.421 176.300 -0.022 0.000 1.137 23 D CA -0.231 53.757 54.000 -0.019 0.000 0.879 23 D CB 1.242 42.050 40.800 0.013 0.000 1.181 23 D HN 0.459 nan 8.370 nan 0.000 0.448 24 K N 1.460 121.852 120.400 -0.013 0.000 2.107 24 K HA -0.188 4.131 4.320 -0.001 0.000 0.211 24 K C 1.830 178.429 176.600 -0.002 0.000 1.049 24 K CA 1.761 58.045 56.287 -0.005 0.000 0.927 24 K CB -0.238 32.265 32.500 0.006 0.000 0.714 24 K HN 0.500 nan 8.250 nan 0.000 0.452 25 S N 0.316 116.017 115.700 0.001 0.000 2.547 25 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 25 S C 1.032 175.631 174.600 -0.000 0.000 0.980 25 S CA 0.048 58.249 58.200 0.001 0.000 0.941 25 S CB -0.663 62.538 63.200 0.002 0.000 0.763 25 S HN 0.174 nan 8.310 nan 0.000 0.532 26 c N 3.315 121.917 118.600 0.003 0.000 2.629 26 c HA 0.323 4.892 4.570 -0.001 0.000 0.410 26 c C 1.798 175.880 174.090 -0.013 0.000 1.339 26 c CA -0.677 55.654 56.329 0.003 0.000 1.810 26 c CB 0.240 42.778 42.510 0.047 0.000 2.549 26 c HN 0.459 nan 8.230 nan 0.000 0.589 27 K N 1.525 121.912 120.400 -0.022 0.000 2.186 27 K HA 0.060 4.380 4.320 -0.001 0.000 0.202 27 K C 0.651 177.224 176.600 -0.045 0.000 1.052 27 K CA 1.040 57.313 56.287 -0.023 0.000 0.965 27 K CB 0.129 32.617 32.500 -0.019 0.000 0.746 27 K HN 0.743 nan 8.250 nan 0.000 0.457 28 Q N -1.069 118.685 119.800 -0.077 0.000 2.433 28 Q HA 0.471 4.810 4.340 -0.001 0.000 0.279 28 Q C -1.470 174.418 176.000 -0.187 0.000 1.105 28 Q CA -0.794 54.921 55.803 -0.147 0.000 0.815 28 Q CB 2.318 30.975 28.738 -0.135 0.000 1.403 28 Q HN -0.056 nan 8.270 nan 0.000 0.435 29 F N -0.045 119.530 119.950 -0.625 0.000 2.569 29 F HA 0.507 5.033 4.527 -0.002 0.000 0.312 29 F C -1.164 174.236 175.800 -0.667 0.000 1.109 29 F CA -0.240 57.362 58.000 -0.664 0.000 0.919 29 F CB 2.247 40.736 39.000 -0.852 0.000 1.211 29 F HN 0.347 nan 8.300 nan 0.000 0.446 30 T N 4.935 118.864 114.554 -1.042 0.000 2.841 30 T HA 0.605 4.955 4.350 -0.001 0.000 0.283 30 T C -1.230 172.998 174.700 -0.787 0.000 1.000 30 T CA -0.560 61.137 62.100 -0.673 0.000 0.977 30 T CB 1.698 70.270 68.868 -0.494 0.000 0.979 30 T HN 0.347 nan 8.240 nan 0.000 0.446 31 V N 4.075 123.668 119.914 -0.534 0.000 2.417 31 V HA 0.401 4.520 4.120 -0.001 0.000 0.291 31 V C -0.246 175.583 176.094 -0.441 0.000 1.024 31 V CA -0.978 60.938 62.300 -0.640 0.000 0.861 31 V CB 1.388 32.533 31.823 -1.129 0.000 0.985 31 V HN 0.848 nan 8.190 nan 0.000 0.436 32 N N 4.383 122.855 118.700 -0.380 0.000 2.501 32 N HA 0.545 5.284 4.740 -0.001 0.000 0.245 32 N C -0.977 174.420 175.510 -0.189 0.000 0.974 32 N CA -0.491 52.417 53.050 -0.236 0.000 0.941 32 N CB 1.627 39.996 38.487 -0.197 0.000 1.122 32 N HN 0.511 nan 8.380 nan 0.000 0.507 33 L N 2.505 123.661 121.223 -0.112 0.000 2.295 33 L HA 0.626 4.965 4.340 -0.001 0.000 0.285 33 L C -0.245 176.653 176.870 0.047 0.000 1.035 33 L CA -0.171 54.656 54.840 -0.021 0.000 0.806 33 L CB 1.114 43.217 42.059 0.072 0.000 1.214 33 L HN 0.596 nan 8.230 nan 0.000 0.426 34 S N 2.574 118.323 115.700 0.082 0.000 2.667 34 S HA 0.563 5.033 4.470 -0.001 0.000 0.292 34 S C -0.955 173.767 174.600 0.202 0.000 1.126 34 S CA -0.679 57.595 58.200 0.123 0.000 0.881 34 S CB 1.531 64.775 63.200 0.074 0.000 1.132 34 S HN 0.750 nan 8.310 nan 0.000 0.492 35 H N 1.762 120.895 119.070 0.106 0.000 2.716 35 H HA 0.490 5.045 4.556 -0.001 0.000 0.260 35 H C -3.030 172.346 175.328 0.079 0.000 1.280 35 H CA -2.011 54.117 56.048 0.133 0.000 1.506 35 H CB 0.858 30.686 29.762 0.111 0.000 1.514 35 H HN 0.425 nan 8.280 nan 0.000 0.502 36 P HA 0.358 nan 4.420 nan 0.000 0.269 36 P C 0.479 177.937 177.300 0.264 0.000 1.209 36 P CA 0.682 63.897 63.100 0.191 0.000 0.776 36 P CB 1.233 33.002 31.700 0.114 0.000 0.876 37 G N 2.199 111.090 108.800 0.152 0.000 2.334 37 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.315 37 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.315 37 G C -0.302 174.617 174.900 0.032 0.000 1.284 37 G CA -0.381 44.792 45.100 0.122 0.000 0.985 37 G HN 0.455 nan 8.290 nan 0.000 0.504 38 N N -1.069 117.630 118.700 -0.001 0.000 2.129 38 N HA 0.271 5.011 4.740 -0.001 0.000 0.222 38 N C 0.361 175.826 175.510 -0.075 0.000 1.303 38 N CA -0.313 52.714 53.050 -0.038 0.000 0.897 38 N CB 0.982 39.461 38.487 -0.014 0.000 1.093 38 N HN 0.391 nan 8.380 nan 0.000 0.501 39 L N 2.915 124.086 121.223 -0.086 0.000 2.349 39 L HA 0.400 4.740 4.340 -0.001 0.000 0.275 39 L C -2.002 174.746 176.870 -0.202 0.000 1.115 39 L CA -1.671 53.108 54.840 -0.101 0.000 0.820 39 L CB 0.615 42.643 42.059 -0.052 0.000 1.135 39 L HN -0.085 nan 8.230 nan 0.000 0.445 40 P HA 0.076 nan 4.420 nan 0.000 0.276 40 P C -0.027 177.190 177.300 -0.138 0.000 1.261 40 P CA -0.643 62.373 63.100 -0.139 0.000 0.800 40 P CB 1.038 32.701 31.700 -0.062 0.000 1.066 41 K N 1.236 121.577 120.400 -0.098 0.000 2.113 41 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 41 K C 1.613 178.245 176.600 0.053 0.000 1.047 41 K CA 1.923 58.182 56.287 -0.046 0.000 0.928 41 K CB -0.350 32.167 32.500 0.030 0.000 0.716 41 K HN 0.455 nan 8.250 nan 0.000 0.446 42 N N -0.071 118.694 118.700 0.109 0.000 2.512 42 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 42 N C 1.280 176.992 175.510 0.336 0.000 1.073 42 N CA 0.890 54.092 53.050 0.254 0.000 0.911 42 N CB 0.277 38.861 38.487 0.161 0.000 0.964 42 N HN 0.085 nan 8.380 nan 0.000 0.447 43 V N -0.656 119.336 119.914 0.130 0.000 3.484 43 V HA 0.266 4.386 4.120 -0.001 0.000 0.252 43 V C 0.680 176.700 176.094 -0.122 0.000 1.282 43 V CA 0.487 62.867 62.300 0.132 0.000 1.104 43 V CB 0.128 31.991 31.823 0.068 0.000 0.868 43 V HN 0.206 nan 8.190 nan 0.000 0.457 44 M N 0.728 120.081 119.600 -0.412 0.000 3.859 44 M HA 0.488 4.967 4.480 -0.001 0.000 0.494 44 M C 0.325 176.215 176.300 -0.684 0.000 1.804 44 M CA -0.541 54.467 55.300 -0.487 0.000 0.670 44 M CB 0.255 32.756 32.600 -0.165 0.000 1.466 44 M HN 0.133 nan 8.290 nan 0.000 0.548 45 G N 0.766 108.964 108.800 -1.003 0.000 2.398 45 G HA2 0.419 4.378 3.960 -0.001 0.000 0.246 45 G HA3 0.419 4.378 3.960 -0.001 0.000 0.246 45 G C -0.750 173.984 174.900 -0.278 0.000 1.289 45 G CA 0.046 44.893 45.100 -0.422 0.000 0.869 45 G HN 0.558 nan 8.290 nan 0.000 0.543 46 H N 0.794 119.955 119.070 0.153 0.000 2.690 46 H HA 0.451 5.006 4.556 -0.001 0.000 0.368 46 H C -0.111 175.381 175.328 0.272 0.000 1.150 46 H CA -0.859 55.294 56.048 0.176 0.000 1.174 46 H CB 2.403 32.198 29.762 0.055 0.000 1.684 46 H HN 0.700 nan 8.280 nan 0.000 0.538 47 N N 0.110 119.092 118.700 0.469 0.000 2.697 47 N HA 0.213 4.953 4.740 -0.001 0.000 0.272 47 N C -1.643 174.187 175.510 0.533 0.000 1.381 47 N CA -0.971 52.341 53.050 0.436 0.000 0.797 47 N CB 1.749 40.453 38.487 0.362 0.000 1.523 47 N HN 0.628 nan 8.380 nan 0.000 0.518 48 W N 0.950 122.392 121.300 0.238 0.000 2.475 48 W HA 0.705 5.365 4.660 -0.000 0.000 0.320 48 W C -1.849 174.690 176.519 0.034 0.000 1.022 48 W CA -0.504 56.930 57.345 0.148 0.000 1.240 48 W CB 1.104 30.562 29.460 -0.003 0.000 1.328 48 W HN 0.358 nan 8.180 nan 0.000 0.439 49 V N 7.551 127.109 119.914 -0.593 0.000 2.656 49 V HA 0.475 4.595 4.120 -0.001 0.000 0.307 49 V C -1.105 174.174 176.094 -1.358 0.000 1.051 49 V CA -1.039 60.801 62.300 -0.766 0.000 0.893 49 V CB 1.556 32.959 31.823 -0.700 0.000 0.999 49 V HN 0.399 nan 8.190 nan 0.000 0.426 50 L N 4.857 125.532 121.223 -0.914 0.000 2.313 50 L HA 0.898 5.238 4.340 -0.001 0.000 0.283 50 L C 0.060 176.786 176.870 -0.239 0.000 1.013 50 L CA 0.530 54.958 54.840 -0.686 0.000 0.816 50 L CB 1.629 43.302 42.059 -0.643 0.000 1.236 50 L HN 0.939 nan 8.230 nan 0.000 0.419 51 S N 1.192 116.928 115.700 0.060 0.000 2.720 51 S HA 0.711 5.180 4.470 -0.001 0.000 0.287 51 S C -0.264 174.501 174.600 0.275 0.000 1.168 51 S CA -0.176 58.143 58.200 0.198 0.000 0.832 51 S CB 0.945 64.307 63.200 0.271 0.000 1.166 51 S HN 0.850 nan 8.310 nan 0.000 0.493 52 T N -1.046 113.616 114.554 0.179 0.000 2.855 52 T HA 0.475 4.824 4.350 -0.001 0.000 0.314 52 T C 1.651 176.339 174.700 -0.019 0.000 1.077 52 T CA -0.128 61.956 62.100 -0.027 0.000 1.095 52 T CB 0.147 68.949 68.868 -0.110 0.000 0.987 52 T HN 1.319 nan 8.240 nan 0.000 0.546 53 A N 2.214 124.979 122.820 -0.092 0.000 1.908 53 A HA 0.100 4.419 4.320 -0.001 0.000 0.218 53 A C 2.721 180.246 177.584 -0.098 0.000 1.181 53 A CA 1.973 53.961 52.037 -0.082 0.000 0.627 53 A CB -1.575 17.369 19.000 -0.094 0.000 0.818 53 A HN 1.353 nan 8.150 nan 0.000 0.445 54 A N -0.494 122.269 122.820 -0.094 0.000 1.978 54 A HA -0.194 4.126 4.320 -0.001 0.000 0.220 54 A C 1.614 179.152 177.584 -0.077 0.000 1.170 54 A CA 1.966 53.954 52.037 -0.082 0.000 0.636 54 A CB -0.411 18.547 19.000 -0.071 0.000 0.810 54 A HN 0.464 nan 8.150 nan 0.000 0.448 55 D N -1.540 118.824 120.400 -0.061 0.000 2.360 55 D HA 0.055 4.694 4.640 -0.001 0.000 0.210 55 D C 1.680 177.921 176.300 -0.097 0.000 1.047 55 D CA 0.360 54.333 54.000 -0.046 0.000 0.854 55 D CB -0.070 40.736 40.800 0.008 0.000 0.936 55 D HN 0.559 nan 8.370 nan 0.000 0.514 56 M N 0.409 119.898 119.600 -0.186 0.000 2.080 56 M HA -0.262 4.217 4.480 -0.001 0.000 0.260 56 M C 2.135 178.159 176.300 -0.460 0.000 1.068 56 M CA 1.632 56.634 55.300 -0.497 0.000 1.109 56 M CB 0.052 32.251 32.600 -0.667 0.000 1.342 56 M HN -0.116 nan 8.290 nan 0.000 0.405 57 Q N -0.459 119.170 119.800 -0.285 0.000 2.096 57 Q HA -0.165 4.174 4.340 -0.001 0.000 0.204 57 Q C 1.899 177.806 176.000 -0.155 0.000 0.982 57 Q CA 1.972 57.647 55.803 -0.214 0.000 0.850 57 Q CB -0.450 28.201 28.738 -0.145 0.000 0.901 57 Q HN 0.728 nan 8.270 nan 0.000 0.422 58 G N -0.161 108.571 108.800 -0.114 0.000 2.422 58 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 58 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 58 G C 1.408 176.280 174.900 -0.047 0.000 1.146 58 G CA 0.946 46.007 45.100 -0.066 0.000 0.769 58 G HN 0.301 nan 8.290 nan 0.000 0.547 59 V N 0.364 120.251 119.914 -0.046 0.000 2.358 59 V HA -0.143 3.977 4.120 -0.001 0.000 0.246 59 V C 3.008 179.129 176.094 0.044 0.000 1.047 59 V CA 1.385 63.709 62.300 0.040 0.000 1.035 59 V CB -0.213 31.717 31.823 0.178 0.000 0.658 59 V HN 0.246 nan 8.190 nan 0.000 0.452 60 V N -0.198 119.686 119.914 -0.051 0.000 2.358 60 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 60 V C 2.555 178.631 176.094 -0.029 0.000 1.047 60 V CA 2.622 64.900 62.300 -0.037 0.000 1.035 60 V CB -0.897 30.827 31.823 -0.165 0.000 0.658 60 V HN 0.605 nan 8.190 nan 0.000 0.452 61 T N -0.339 114.184 114.554 -0.051 0.000 2.701 61 T HA -0.174 4.175 4.350 -0.001 0.000 0.263 61 T C 1.676 176.368 174.700 -0.014 0.000 1.040 61 T CA 1.677 63.754 62.100 -0.039 0.000 1.147 61 T CB -0.405 68.435 68.868 -0.046 0.000 0.865 61 T HN 0.453 nan 8.240 nan 0.000 0.426 62 D N 0.911 121.307 120.400 -0.007 0.000 2.149 62 D HA -0.046 4.594 4.640 -0.001 0.000 0.198 62 D C 2.313 178.631 176.300 0.030 0.000 0.990 62 D CA 1.264 55.268 54.000 0.007 0.000 0.839 62 D CB -0.808 39.994 40.800 0.005 0.000 0.948 62 D HN 0.479 nan 8.370 nan 0.000 0.460 63 G N 0.623 109.454 108.800 0.051 0.000 2.421 63 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 63 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 63 G C 1.676 176.674 174.900 0.163 0.000 1.171 63 G CA 0.683 45.844 45.100 0.101 0.000 0.775 63 G HN 0.194 nan 8.290 nan 0.000 0.543 64 M N 0.968 120.624 119.600 0.093 0.000 2.080 64 M HA -0.068 4.411 4.480 -0.001 0.000 0.260 64 M C 3.027 179.400 176.300 0.122 0.000 1.068 64 M CA 1.542 56.879 55.300 0.061 0.000 1.109 64 M CB -0.376 32.173 32.600 -0.085 0.000 1.342 64 M HN 0.302 nan 8.290 nan 0.000 0.405 65 A N -0.335 122.517 122.820 0.054 0.000 2.070 65 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 65 A C 2.240 179.841 177.584 0.027 0.000 1.159 65 A CA 1.956 54.012 52.037 0.031 0.000 0.656 65 A CB -0.652 18.353 19.000 0.009 0.000 0.800 65 A HN 0.483 nan 8.150 nan 0.000 0.453 66 S N -1.287 114.433 115.700 0.034 0.000 2.461 66 S HA 0.381 4.851 4.470 -0.001 0.000 0.228 66 S C 1.130 175.662 174.600 -0.113 0.000 1.005 66 S CA 0.772 58.957 58.200 -0.025 0.000 0.942 66 S CB -0.393 62.794 63.200 -0.023 0.000 0.776 66 S HN 1.726 nan 8.310 nan 0.000 0.514 67 G N 0.778 109.466 108.800 -0.187 0.000 2.707 67 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.686 67 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.686 67 G C 0.034 174.305 174.900 -1.048 0.000 1.315 67 G CA -0.269 44.559 45.100 -0.454 0.000 0.832 67 G HN 0.293 nan 8.290 nan 0.000 0.573 68 L N -0.353 120.303 121.223 -0.945 0.000 2.201 68 L HA 0.138 4.477 4.340 -0.001 0.000 0.212 68 L C 2.109 178.782 176.870 -0.329 0.000 1.105 68 L CA 2.881 57.278 54.840 -0.737 0.000 0.775 68 L CB -0.306 41.623 42.059 -0.218 0.000 0.913 68 L HN 0.586 nan 8.230 nan 0.000 0.440 69 D N -0.302 119.955 120.400 -0.237 0.000 2.317 69 D HA -0.084 4.556 4.640 -0.001 0.000 0.211 69 D C 1.511 177.748 176.300 -0.105 0.000 0.966 69 D CA 0.828 54.756 54.000 -0.120 0.000 0.876 69 D CB 0.076 40.826 40.800 -0.084 0.000 0.927 69 D HN 0.422 nan 8.370 nan 0.000 0.519 70 K N 0.569 120.874 120.400 -0.158 0.000 2.437 70 K HA 0.008 4.327 4.320 -0.001 0.000 0.198 70 K C -0.335 176.216 176.600 -0.082 0.000 1.024 70 K CA -0.103 56.122 56.287 -0.104 0.000 1.148 70 K CB 0.645 33.087 32.500 -0.097 0.000 0.860 70 K HN -0.199 nan 8.250 nan 0.000 0.515 71 D N 0.151 120.490 120.400 -0.102 0.000 2.882 71 D HA -0.219 4.421 4.640 -0.001 0.000 0.229 71 D C -0.975 175.385 176.300 0.100 0.000 1.167 71 D CA 0.901 54.917 54.000 0.027 0.000 0.759 71 D CB -1.356 39.521 40.800 0.127 0.000 1.088 71 D HN 0.359 nan 8.370 nan 0.000 0.425 72 Y N -2.977 117.339 120.300 0.028 0.000 3.389 72 Y HA -0.271 4.278 4.550 -0.001 0.000 0.213 72 Y C 0.368 176.275 175.900 0.011 0.000 1.272 72 Y CA 0.511 58.610 58.100 -0.001 0.000 1.444 72 Y CB -1.601 36.844 38.460 -0.025 0.000 1.445 72 Y HN 0.309 nan 8.280 nan 0.000 0.583 73 L N 0.141 121.405 121.223 0.069 0.000 2.431 73 L HA 0.362 4.701 4.340 -0.001 0.000 0.266 73 L C 0.243 177.110 176.870 -0.005 0.000 0.978 73 L CA -1.178 53.674 54.840 0.020 0.000 0.822 73 L CB 2.154 44.169 42.059 -0.073 0.000 1.310 73 L HN 0.059 nan 8.230 nan 0.000 0.409 74 K N 3.943 124.343 120.400 0.001 0.000 2.447 74 K HA 0.159 4.479 4.320 -0.001 0.000 0.281 74 K C -2.255 174.336 176.600 -0.016 0.000 1.031 74 K CA -1.122 55.161 56.287 -0.006 0.000 1.019 74 K CB 0.665 33.165 32.500 0.000 0.000 0.918 74 K HN 0.176 nan 8.250 nan 0.000 0.476 75 P HA -0.103 nan 4.420 nan 0.000 0.264 75 P C -1.173 176.125 177.300 -0.003 0.000 1.183 75 P CA 0.569 63.664 63.100 -0.007 0.000 0.763 75 P CB 0.332 32.030 31.700 -0.004 0.000 0.807 76 D N -0.311 120.091 120.400 0.003 0.000 2.699 76 D HA -0.186 4.453 4.640 -0.001 0.000 0.239 76 D C -0.290 176.014 176.300 0.006 0.000 1.136 76 D CA 0.944 54.950 54.000 0.010 0.000 0.668 76 D CB -0.991 39.816 40.800 0.012 0.000 1.060 76 D HN 0.441 nan 8.370 nan 0.000 0.429 77 D N 0.642 121.040 120.400 -0.003 0.000 2.380 77 D HA 0.152 4.791 4.640 -0.001 0.000 0.230 77 D C 1.167 177.472 176.300 0.009 0.000 1.154 77 D CA -0.227 53.772 54.000 -0.001 0.000 0.859 77 D CB 0.822 41.616 40.800 -0.009 0.000 1.045 77 D HN 0.084 nan 8.370 nan 0.000 0.495 78 S N 3.395 119.105 115.700 0.016 0.000 2.603 78 S HA 0.031 4.501 4.470 -0.001 0.000 0.220 78 S C 1.452 176.069 174.600 0.029 0.000 0.967 78 S CA -0.057 58.158 58.200 0.024 0.000 0.920 78 S CB 0.088 63.302 63.200 0.024 0.000 0.773 78 S HN 0.430 nan 8.310 nan 0.000 0.529 79 R N 0.634 121.152 120.500 0.029 0.000 2.236 79 R HA 0.197 4.537 4.340 -0.001 0.000 0.208 79 R C -0.211 176.120 176.300 0.051 0.000 1.036 79 R CA 0.205 56.329 56.100 0.041 0.000 1.001 79 R CB -0.094 30.231 30.300 0.041 0.000 0.896 79 R HN 0.289 nan 8.270 nan 0.000 0.464 80 V N 2.114 122.047 119.914 0.031 0.000 2.415 80 V HA 0.012 4.132 4.120 -0.001 0.000 0.267 80 V C 1.469 177.570 176.094 0.011 0.000 1.042 80 V CA 0.291 62.597 62.300 0.010 0.000 1.000 80 V CB 0.926 32.728 31.823 -0.036 0.000 1.015 80 V HN 0.206 nan 8.190 nan 0.000 0.478 81 I N 3.709 124.260 120.570 -0.033 0.000 2.333 81 I HA 0.171 4.340 4.170 -0.001 0.000 0.246 81 I C 1.096 177.145 176.117 -0.114 0.000 1.106 81 I CA 1.245 62.497 61.300 -0.080 0.000 1.411 81 I CB 0.101 38.014 38.000 -0.145 0.000 1.082 81 I HN 0.716 nan 8.210 nan 0.000 0.420 82 A N -0.281 122.461 122.820 -0.130 0.000 2.608 82 A HA 0.691 5.010 4.320 -0.001 0.000 0.292 82 A C -1.345 176.329 177.584 0.150 0.000 1.066 82 A CA -0.468 51.559 52.037 -0.018 0.000 0.676 82 A CB 0.966 19.809 19.000 -0.261 0.000 1.277 82 A HN 0.487 nan 8.150 nan 0.000 0.413 83 H N -1.719 117.423 119.070 0.119 0.000 3.003 83 H HA 0.764 5.320 4.556 -0.001 0.000 0.327 83 H C -0.189 175.278 175.328 0.230 0.000 1.353 83 H CA -0.263 55.888 56.048 0.172 0.000 1.142 83 H CB 0.895 30.690 29.762 0.055 0.000 1.864 83 H HN 0.896 nan 8.280 nan 0.000 0.529 84 T N -1.021 113.677 114.554 0.240 0.000 2.824 84 T HA 0.394 4.743 4.350 -0.001 0.000 0.277 84 T C 0.200 175.004 174.700 0.175 0.000 0.975 84 T CA -1.131 61.047 62.100 0.129 0.000 0.966 84 T CB 0.980 69.972 68.868 0.206 0.000 1.054 84 T HN 0.650 nan 8.240 nan 0.000 0.533 85 K N -0.214 120.267 120.400 0.134 0.000 2.149 85 K HA 0.373 4.693 4.320 -0.001 0.000 0.245 85 K C -0.243 176.498 176.600 0.235 0.000 1.024 85 K CA -0.746 55.652 56.287 0.185 0.000 0.899 85 K CB 0.170 32.744 32.500 0.123 0.000 1.038 85 K HN 0.447 nan 8.250 nan 0.000 0.496 86 L N 2.887 124.250 121.223 0.234 0.000 2.319 86 L HA 0.316 4.655 4.340 -0.001 0.000 0.280 86 L C -0.512 176.480 176.870 0.203 0.000 1.099 86 L CA 0.166 55.161 54.840 0.258 0.000 0.828 86 L CB 0.189 42.419 42.059 0.285 0.000 1.150 86 L HN 0.489 nan 8.230 nan 0.000 0.442 87 I N 1.858 122.558 120.570 0.217 0.000 2.740 87 I HA 0.910 5.080 4.170 -0.001 0.000 0.303 87 I C 0.179 176.377 176.117 0.136 0.000 1.044 87 I CA -0.675 60.724 61.300 0.166 0.000 1.064 87 I CB 1.944 40.053 38.000 0.181 0.000 1.249 87 I HN 0.617 nan 8.210 nan 0.000 0.433 88 G N 1.974 110.764 108.800 -0.016 0.000 2.521 88 G HA2 0.449 4.408 3.960 -0.001 0.000 0.323 88 G HA3 0.449 4.408 3.960 -0.001 0.000 0.323 88 G C -0.328 174.253 174.900 -0.532 0.000 1.211 88 G CA -0.483 44.450 45.100 -0.280 0.000 0.979 88 G HN 0.974 nan 8.290 nan 0.000 0.490 89 S N -1.183 113.913 115.700 -1.006 0.000 2.561 89 S HA 0.343 4.813 4.470 -0.001 0.000 0.294 89 S C 1.682 176.150 174.600 -0.219 0.000 1.294 89 S CA 1.184 58.976 58.200 -0.680 0.000 1.055 89 S CB 0.268 63.215 63.200 -0.422 0.000 0.819 89 S HN 2.585 nan 8.310 nan 0.000 0.503 90 G N 2.613 111.372 108.800 -0.069 0.000 2.245 90 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 90 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 90 G C -0.013 174.892 174.900 0.007 0.000 0.985 90 G CA 0.614 45.705 45.100 -0.015 0.000 0.625 90 G HN 0.872 nan 8.290 nan 0.000 0.536 91 E N 0.313 120.521 120.200 0.013 0.000 2.292 91 E HA 0.639 4.988 4.350 -0.001 0.000 0.258 91 E C 0.281 176.922 176.600 0.068 0.000 1.115 91 E CA -0.345 56.075 56.400 0.033 0.000 0.929 91 E CB 0.902 30.619 29.700 0.028 0.000 1.161 91 E HN 0.563 nan 8.360 nan 0.000 0.453 92 K N 0.502 120.934 120.400 0.054 0.000 2.551 92 K HA 0.559 4.878 4.320 -0.001 0.000 0.269 92 K C -1.926 174.699 176.600 0.041 0.000 0.949 92 K CA -0.808 55.512 56.287 0.054 0.000 0.849 92 K CB 2.236 34.752 32.500 0.028 0.000 1.411 92 K HN 0.410 nan 8.250 nan 0.000 0.432 93 D N 0.181 120.603 120.400 0.037 0.000 2.837 93 D HA 0.389 5.029 4.640 -0.001 0.000 0.220 93 D C -1.625 174.666 176.300 -0.015 0.000 1.236 93 D CA -0.209 53.804 54.000 0.021 0.000 0.838 93 D CB 2.650 43.482 40.800 0.054 0.000 1.647 93 D HN 0.539 nan 8.370 nan 0.000 0.486 94 S N 0.868 116.543 115.700 -0.041 0.000 2.532 94 S HA 0.720 5.190 4.470 -0.001 0.000 0.301 94 S C -1.285 173.275 174.600 -0.066 0.000 1.083 94 S CA -0.713 57.435 58.200 -0.087 0.000 1.025 94 S CB 1.844 64.979 63.200 -0.109 0.000 1.056 94 S HN 0.393 nan 8.310 nan 0.000 0.494 95 V N 2.610 122.478 119.914 -0.076 0.000 2.680 95 V HA 0.762 4.881 4.120 -0.001 0.000 0.309 95 V C -0.871 175.222 176.094 -0.001 0.000 1.052 95 V CA -0.074 62.225 62.300 -0.002 0.000 0.908 95 V CB 2.195 34.073 31.823 0.092 0.000 1.001 95 V HN 0.918 nan 8.190 nan 0.000 0.431 96 T N 7.348 121.919 114.554 0.028 0.000 2.841 96 T HA 0.748 5.097 4.350 -0.001 0.000 0.283 96 T C -0.942 173.824 174.700 0.110 0.000 1.000 96 T CA -0.118 61.955 62.100 -0.046 0.000 0.977 96 T CB 1.088 69.894 68.868 -0.103 0.000 0.979 96 T HN 0.694 nan 8.240 nan 0.000 0.446 97 F N -0.636 119.336 119.950 0.037 0.000 2.629 97 F HA 0.734 5.261 4.527 -0.000 0.000 0.316 97 F C -0.846 174.987 175.800 0.055 0.000 1.081 97 F CA -1.456 56.578 58.000 0.056 0.000 0.954 97 F CB 0.855 39.911 39.000 0.094 0.000 1.337 97 F HN 0.185 nan 8.300 nan 0.000 0.474 98 D N 1.500 122.060 120.400 0.266 0.000 2.317 98 D HA 0.212 4.851 4.640 -0.001 0.000 0.252 98 D C 1.101 177.525 176.300 0.205 0.000 1.174 98 D CA -0.029 54.054 54.000 0.139 0.000 0.866 98 D CB 2.109 42.980 40.800 0.118 0.000 1.127 98 D HN 0.484 nan 8.370 nan 0.000 0.467 99 V N 2.535 122.488 119.914 0.065 0.000 2.913 99 V HA -0.198 3.922 4.120 -0.001 0.000 0.260 99 V C 2.323 178.470 176.094 0.087 0.000 1.098 99 V CA 1.832 64.178 62.300 0.076 0.000 1.121 99 V CB -0.421 31.391 31.823 -0.018 0.000 0.714 99 V HN 0.611 nan 8.190 nan 0.000 0.487 100 S N -0.152 115.594 115.700 0.077 0.000 2.474 100 S HA -0.154 4.316 4.470 -0.001 0.000 0.235 100 S C 1.785 176.431 174.600 0.077 0.000 0.997 100 S CA 0.828 59.067 58.200 0.064 0.000 0.949 100 S CB -0.392 62.839 63.200 0.052 0.000 0.766 100 S HN 0.626 nan 8.310 nan 0.000 0.517 101 K N 0.474 120.936 120.400 0.102 0.000 2.362 101 K HA 0.141 4.460 4.320 -0.001 0.000 0.200 101 K C 0.247 176.880 176.600 0.054 0.000 1.046 101 K CA 0.468 56.806 56.287 0.085 0.000 0.952 101 K CB -0.272 32.284 32.500 0.092 0.000 0.753 101 K HN 0.463 nan 8.250 nan 0.000 0.466 102 L N 2.451 123.690 121.223 0.027 0.000 2.309 102 L HA 0.246 4.585 4.340 -0.001 0.000 0.282 102 L C 0.009 176.942 176.870 0.104 0.000 1.036 102 L CA -0.765 54.036 54.840 -0.064 0.000 0.806 102 L CB 1.300 43.228 42.059 -0.219 0.000 1.220 102 L HN 0.009 nan 8.230 nan 0.000 0.429 103 K N 1.884 122.446 120.400 0.270 0.000 2.318 103 K HA 0.506 4.826 4.320 -0.001 0.000 0.249 103 K C -0.772 175.942 176.600 0.190 0.000 0.942 103 K CA -0.902 55.499 56.287 0.191 0.000 0.808 103 K CB 2.130 34.720 32.500 0.151 0.000 1.189 103 K HN 0.451 nan 8.250 nan 0.000 0.428 104 E N 0.161 120.429 120.200 0.113 0.000 2.436 104 E HA 0.046 4.396 4.350 -0.001 0.000 0.262 104 E C 0.757 177.399 176.600 0.070 0.000 1.063 104 E CA 1.096 57.549 56.400 0.087 0.000 0.944 104 E CB 0.067 29.801 29.700 0.056 0.000 0.950 104 E HN 0.921 nan 8.360 nan 0.000 0.444 105 G N 1.456 110.287 108.800 0.052 0.000 2.189 105 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 105 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 105 G C 0.190 175.076 174.900 -0.023 0.000 0.975 105 G CA 0.864 45.974 45.100 0.016 0.000 0.644 105 G HN 0.508 nan 8.290 nan 0.000 0.537 106 E N 0.141 120.322 120.200 -0.032 0.000 2.248 106 E HA 0.663 5.012 4.350 -0.001 0.000 0.272 106 E C 0.140 176.542 176.600 -0.330 0.000 1.008 106 E CA -0.573 55.692 56.400 -0.226 0.000 0.856 106 E CB 0.679 30.179 29.700 -0.332 0.000 1.120 106 E HN 0.315 nan 8.360 nan 0.000 0.397 107 Q N 2.124 121.676 119.800 -0.413 0.000 2.290 107 Q HA 0.359 4.698 4.340 -0.001 0.000 0.259 107 Q C -1.400 174.323 176.000 -0.462 0.000 0.941 107 Q CA -0.468 55.164 55.803 -0.286 0.000 0.912 107 Q CB 0.825 29.463 28.738 -0.166 0.000 1.244 107 Q HN 0.506 nan 8.270 nan 0.000 0.441 108 Y N 1.788 122.105 120.300 0.029 0.000 2.468 108 Y HA 0.535 5.085 4.550 -0.001 0.000 0.342 108 Y C -0.153 175.776 175.900 0.048 0.000 1.021 108 Y CA -0.967 57.157 58.100 0.039 0.000 1.079 108 Y CB 1.436 39.924 38.460 0.048 0.000 1.226 108 Y HN 0.386 nan 8.280 nan 0.000 0.460 109 M N 3.966 123.694 119.600 0.213 0.000 2.465 109 M HA 0.381 4.861 4.480 -0.001 0.000 0.316 109 M C -1.004 175.397 176.300 0.168 0.000 1.121 109 M CA -1.089 54.299 55.300 0.146 0.000 0.934 109 M CB 1.483 34.154 32.600 0.120 0.000 1.692 109 M HN 0.628 nan 8.290 nan 0.000 0.444 110 F N 1.998 121.938 119.950 -0.017 0.000 2.470 110 F HA 0.965 5.491 4.527 -0.001 0.000 0.329 110 F C -1.106 174.611 175.800 -0.138 0.000 1.072 110 F CA -1.209 56.476 58.000 -0.526 0.000 0.989 110 F CB 1.062 39.557 39.000 -0.841 0.000 1.193 110 F HN 0.528 nan 8.300 nan 0.000 0.481 111 F N -0.808 119.087 119.950 -0.092 0.000 2.807 111 F HA 0.434 4.961 4.527 -0.001 0.000 0.316 111 F C -1.896 174.052 175.800 0.247 0.000 1.162 111 F CA -1.372 56.695 58.000 0.111 0.000 0.910 111 F CB 0.762 39.743 39.000 -0.031 0.000 1.314 111 F HN 0.577 nan 8.300 nan 0.000 0.454 112 D N 0.439 121.127 120.400 0.481 0.000 2.168 112 D HA 0.340 4.980 4.640 -0.001 0.000 0.246 112 D C 0.403 176.926 176.300 0.372 0.000 1.050 112 D CA -0.010 54.221 54.000 0.384 0.000 0.857 112 D CB 2.206 43.155 40.800 0.248 0.000 1.169 112 D HN 0.797 nan 8.370 nan 0.000 0.453 113 T N 0.985 115.728 114.554 0.315 0.000 3.105 113 T HA 0.161 4.511 4.350 -0.001 0.000 0.253 113 T C 0.820 175.550 174.700 0.050 0.000 1.047 113 T CA -0.603 61.637 62.100 0.233 0.000 0.944 113 T CB -0.549 68.468 68.868 0.249 0.000 1.016 113 T HN 0.250 nan 8.240 nan 0.000 0.544 114 F N 3.646 123.516 119.950 -0.134 0.000 2.518 114 F HA 0.364 4.891 4.527 -0.001 0.000 0.359 114 F C -2.343 173.076 175.800 -0.635 0.000 1.118 114 F CA -2.402 55.265 58.000 -0.556 0.000 1.287 114 F CB 0.542 39.193 39.000 -0.581 0.000 1.132 114 F HN -0.055 nan 8.300 nan 0.000 0.587 115 P HA 0.081 nan 4.420 nan 0.000 0.258 115 P C 0.446 177.617 177.300 -0.215 0.000 1.172 115 P CA 1.821 64.528 63.100 -0.654 0.000 0.762 115 P CB 0.209 31.454 31.700 -0.759 0.000 0.764 116 G N 2.547 111.314 108.800 -0.055 0.000 2.267 116 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.257 116 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.257 116 G C 1.141 176.170 174.900 0.214 0.000 0.998 116 G CA 0.325 45.478 45.100 0.089 0.000 0.620 116 G HN 0.666 nan 8.290 nan 0.000 0.529 117 H N 0.929 120.040 119.070 0.069 0.000 2.423 117 H HA -0.017 4.538 4.556 -0.001 0.000 0.297 117 H C 2.934 178.262 175.328 0.001 0.000 1.075 117 H CA 1.418 57.498 56.048 0.053 0.000 1.342 117 H CB 0.096 29.931 29.762 0.122 0.000 1.395 117 H HN 0.657 nan 8.280 nan 0.000 0.530 118 S N 1.059 116.850 115.700 0.150 0.000 2.469 118 S HA -0.113 4.356 4.470 -0.001 0.000 0.238 118 S C 2.328 176.941 174.600 0.022 0.000 0.998 118 S CA 0.567 58.820 58.200 0.089 0.000 0.957 118 S CB -0.202 63.031 63.200 0.055 0.000 0.764 118 S HN 0.439 nan 8.310 nan 0.000 0.514 119 A N 1.789 124.619 122.820 0.016 0.000 1.927 119 A HA 0.004 4.324 4.320 -0.001 0.000 0.220 119 A C 2.269 179.844 177.584 -0.015 0.000 1.185 119 A CA 1.868 53.901 52.037 -0.007 0.000 0.639 119 A CB -0.577 18.423 19.000 0.000 0.000 0.820 119 A HN 0.630 nan 8.150 nan 0.000 0.451 120 L N -2.856 118.352 121.223 -0.024 0.000 2.653 120 L HA 0.279 4.618 4.340 -0.001 0.000 0.230 120 L C 0.811 177.664 176.870 -0.029 0.000 1.055 120 L CA -0.009 54.809 54.840 -0.037 0.000 0.880 120 L CB 0.065 42.080 42.059 -0.073 0.000 1.195 120 L HN 0.251 nan 8.230 nan 0.000 0.492 121 M N 2.543 122.102 119.600 -0.069 0.000 3.347 121 M HA 0.213 4.693 4.480 -0.001 0.000 0.260 121 M C -0.575 175.865 176.300 0.234 0.000 1.362 121 M CA 0.251 55.464 55.300 -0.144 0.000 1.497 121 M CB -0.048 32.185 32.600 -0.612 0.000 1.080 121 M HN 0.088 nan 8.290 nan 0.000 0.592 122 K N -0.236 120.299 120.400 0.225 0.000 2.579 122 K HA 0.946 5.265 4.320 -0.001 0.000 0.284 122 K C -0.898 175.471 176.600 -0.385 0.000 0.990 122 K CA -1.115 55.159 56.287 -0.022 0.000 0.880 122 K CB 2.074 34.562 32.500 -0.021 0.000 1.488 122 K HN 0.310 nan 8.250 nan 0.000 0.425 123 G N 0.105 108.289 108.800 -1.026 0.000 2.550 123 G HA2 0.478 4.437 3.960 -0.001 0.000 0.293 123 G HA3 0.478 4.437 3.960 -0.001 0.000 0.293 123 G C -1.319 173.183 174.900 -0.663 0.000 1.402 123 G CA -0.582 43.943 45.100 -0.959 0.000 0.784 123 G HN 0.796 nan 8.290 nan 0.000 0.482 124 T N -1.645 112.840 114.554 -0.115 0.000 2.909 124 T HA 0.680 5.029 4.350 -0.001 0.000 0.286 124 T C -0.298 174.603 174.700 0.335 0.000 1.002 124 T CA -0.555 61.597 62.100 0.087 0.000 1.074 124 T CB 1.801 70.722 68.868 0.088 0.000 0.984 124 T HN 0.837 nan 8.240 nan 0.000 0.495 125 L N 2.971 124.392 121.223 0.331 0.000 2.349 125 L HA 0.668 5.008 4.340 -0.001 0.000 0.278 125 L C -0.247 176.763 176.870 0.234 0.000 0.996 125 L CA -0.389 54.650 54.840 0.331 0.000 0.825 125 L CB 1.825 44.100 42.059 0.360 0.000 1.243 125 L HN 1.102 nan 8.230 nan 0.000 0.412 126 T N 2.345 116.985 114.554 0.145 0.000 2.824 126 T HA 0.518 4.868 4.350 -0.001 0.000 0.282 126 T C -0.564 174.164 174.700 0.046 0.000 0.993 126 T CA -0.745 61.425 62.100 0.117 0.000 0.967 126 T CB 1.596 70.520 68.868 0.092 0.000 0.960 126 T HN 0.386 nan 8.240 nan 0.000 0.441 127 L N 3.184 124.446 121.223 0.065 0.000 2.380 127 L HA 0.560 4.899 4.340 -0.001 0.000 0.273 127 L C 0.374 177.257 176.870 0.022 0.000 1.138 127 L CA 0.375 55.227 54.840 0.020 0.000 0.832 127 L CB 0.555 42.645 42.059 0.050 0.000 1.124 127 L HN 0.932 nan 8.230 nan 0.000 0.454 128 K N 0.000 120.402 120.400 0.003 0.000 2.780 128 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.293 56.287 0.011 0.000 0.838 128 K CB 0.000 32.505 32.500 0.008 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543