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 3ift_1_A DATA FIRST_RESID -1 DATA SEQUENCE HHVSDIPSDL HYTAEHEWIR RSGDDTVRVG ITDYAQSALG DVVFVQLPVI DATA SEQUENCE GTAVTAGETF GEVESTKSVS DLYAPISGKV SEVNSDLDGT PQLVNSDPYG DATA SEQUENCE AGWLLDIQVD SSDVAALESA LTTLLDAEAY RGTLTE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.339 175.328 0.018 0.000 0.993 -1 H CA 0.000 56.056 56.048 0.014 0.000 1.023 -1 H CB 0.000 29.771 29.762 0.016 0.000 1.292 0 H N 0.741 119.824 119.070 0.022 0.000 2.732 0 H HA 0.733 5.288 4.556 -0.002 0.000 0.351 0 H C 0.769 176.121 175.328 0.040 0.000 1.090 0 H CA 0.227 56.293 56.048 0.029 0.000 1.431 0 H CB 1.300 31.081 29.762 0.032 0.000 1.447 0 H HN 1.482 nan 8.280 nan 0.000 0.582 1 V N 3.799 123.737 119.914 0.040 0.000 2.530 1 V HA 0.414 4.533 4.120 -0.002 0.000 0.282 1 V C 0.838 176.975 176.094 0.071 0.000 1.048 1 V CA 0.070 62.398 62.300 0.047 0.000 0.997 1 V CB 0.780 32.620 31.823 0.028 0.000 0.987 1 V HN 1.298 nan 8.190 nan 0.000 0.477 2 S N 5.240 121.001 115.700 0.102 0.000 2.576 2 S HA 0.289 4.758 4.470 -0.002 0.000 0.276 2 S C -0.300 174.392 174.600 0.154 0.000 1.339 2 S CA -0.756 57.537 58.200 0.155 0.000 1.039 2 S CB 0.789 64.136 63.200 0.246 0.000 0.902 2 S HN 0.793 nan 8.310 nan 0.000 0.516 3 D N 1.690 122.211 120.400 0.202 0.000 2.351 3 D HA 0.350 4.989 4.640 -0.002 0.000 0.251 3 D C -0.227 176.214 176.300 0.235 0.000 1.137 3 D CA 0.172 54.285 54.000 0.190 0.000 0.879 3 D CB 0.646 41.585 40.800 0.232 0.000 1.181 3 D HN 0.569 nan 8.370 nan 0.000 0.448 4 I N 3.345 123.950 120.570 0.060 0.000 2.583 4 I HA 0.153 4.322 4.170 -0.002 0.000 0.276 4 I C -2.375 173.676 176.117 -0.111 0.000 1.089 4 I CA -1.856 59.437 61.300 -0.012 0.000 1.103 4 I CB 1.757 39.735 38.000 -0.036 0.000 1.209 4 I HN -0.074 nan 8.210 nan 0.000 0.484 5 P HA -0.025 nan 4.420 nan 0.000 0.262 5 P C 1.025 178.277 177.300 -0.080 0.000 1.182 5 P CA 0.289 63.231 63.100 -0.264 0.000 0.761 5 P CB 0.704 32.095 31.700 -0.516 0.000 0.795 6 S N 1.116 116.772 115.700 -0.074 0.000 2.507 6 S HA -0.134 4.335 4.470 -0.002 0.000 0.235 6 S C 1.018 175.578 174.600 -0.066 0.000 0.988 6 S CA 0.972 59.148 58.200 -0.039 0.000 0.944 6 S CB -0.536 62.638 63.200 -0.044 0.000 0.762 6 S HN 0.545 nan 8.310 nan 0.000 0.526 7 D N 0.687 121.023 120.400 -0.106 0.000 2.342 7 D HA 0.242 4.881 4.640 -0.002 0.000 0.221 7 D C 0.287 176.494 176.300 -0.155 0.000 1.101 7 D CA -0.253 53.675 54.000 -0.120 0.000 0.837 7 D CB -0.201 40.536 40.800 -0.103 0.000 0.938 7 D HN 0.401 nan 8.370 nan 0.000 0.508 8 L N -0.295 120.817 121.223 -0.186 0.000 2.303 8 L HA 0.491 4.830 4.340 -0.002 0.000 0.266 8 L C -0.300 176.329 176.870 -0.403 0.000 1.011 8 L CA -1.124 53.549 54.840 -0.278 0.000 0.818 8 L CB 1.704 43.491 42.059 -0.454 0.000 1.326 8 L HN -0.114 nan 8.230 nan 0.000 0.435 9 H N -0.760 118.134 119.070 -0.295 0.000 2.595 9 H HA 0.620 5.176 4.556 -0.000 0.000 0.346 9 H C -1.462 173.520 175.328 -0.577 0.000 1.181 9 H CA -0.191 55.729 56.048 -0.213 0.000 1.242 9 H CB 1.583 31.311 29.762 -0.057 0.000 1.652 9 H HN 0.265 nan 8.280 nan 0.000 0.548 10 Y N -0.981 119.413 120.300 0.156 0.000 2.581 10 Y HA 0.388 4.941 4.550 0.005 0.000 0.345 10 Y C 0.030 175.935 175.900 0.008 0.000 1.036 10 Y CA -1.052 57.040 58.100 -0.013 0.000 1.042 10 Y CB 2.028 40.318 38.460 -0.284 0.000 1.289 10 Y HN 0.687 nan 8.280 nan 0.000 0.471 11 T N -2.110 112.515 114.554 0.118 0.000 2.945 11 T HA 0.624 4.973 4.350 -0.002 0.000 0.286 11 T C 0.955 175.710 174.700 0.092 0.000 1.025 11 T CA -0.286 61.861 62.100 0.079 0.000 1.039 11 T CB 1.730 70.614 68.868 0.026 0.000 1.068 11 T HN 0.823 nan 8.240 nan 0.000 0.497 12 A N 0.545 123.392 122.820 0.046 0.000 2.076 12 A HA -0.012 4.307 4.320 -0.002 0.000 0.220 12 A C 1.653 179.068 177.584 -0.282 0.000 1.160 12 A CA 1.300 53.320 52.037 -0.029 0.000 0.653 12 A CB -0.831 18.141 19.000 -0.047 0.000 0.801 12 A HN 0.865 nan 8.150 nan 0.000 0.455 13 E N -0.476 119.616 120.200 -0.180 0.000 2.437 13 E HA 0.109 4.458 4.350 -0.002 0.000 0.189 13 E C -0.389 176.223 176.600 0.021 0.000 1.054 13 E CA -0.027 56.300 56.400 -0.122 0.000 0.874 13 E CB -0.147 29.604 29.700 0.084 0.000 1.011 13 E HN 0.613 nan 8.360 nan 0.000 0.474 14 H N -1.297 117.968 119.070 0.325 0.000 2.973 14 H HA -0.135 4.420 4.556 -0.003 0.000 0.285 14 H C -0.565 174.906 175.328 0.239 0.000 1.277 14 H CA 0.664 56.925 56.048 0.355 0.000 1.137 14 H CB -2.090 27.972 29.762 0.500 0.000 1.326 14 H HN 0.362 nan 8.280 nan 0.000 0.398 15 E N 0.685 121.002 120.200 0.194 0.000 2.212 15 E HA 0.407 4.756 4.350 -0.002 0.000 0.270 15 E C 0.604 177.268 176.600 0.107 0.000 0.956 15 E CA -0.895 55.565 56.400 0.099 0.000 0.825 15 E CB 1.686 31.404 29.700 0.029 0.000 1.167 15 E HN 0.341 nan 8.360 nan 0.000 0.400 16 W N 1.735 123.054 121.300 0.030 0.000 2.719 16 W HA 0.727 5.387 4.660 -0.000 0.000 0.352 16 W C -1.279 175.174 176.519 -0.109 0.000 1.085 16 W CA -1.111 56.110 57.345 -0.207 0.000 1.187 16 W CB 0.304 29.686 29.460 -0.130 0.000 1.417 16 W HN 0.266 nan 8.180 nan 0.000 0.557 17 I N 2.348 123.003 120.570 0.141 0.000 2.500 17 I HA 0.308 4.477 4.170 -0.002 0.000 0.286 17 I C -0.256 176.010 176.117 0.249 0.000 1.063 17 I CA -0.776 60.592 61.300 0.114 0.000 1.062 17 I CB 2.060 40.078 38.000 0.031 0.000 1.223 17 I HN 0.461 nan 8.210 nan 0.000 0.435 18 R N 5.269 125.971 120.500 0.337 0.000 2.338 18 R HA 0.512 4.851 4.340 -0.002 0.000 0.317 18 R C -0.183 176.198 176.300 0.135 0.000 0.968 18 R CA -0.866 55.381 56.100 0.246 0.000 0.849 18 R CB 1.145 31.637 30.300 0.320 0.000 1.128 18 R HN 0.609 nan 8.270 nan 0.000 0.448 19 R N 2.784 123.344 120.500 0.099 0.000 2.345 19 R HA 0.027 4.366 4.340 -0.002 0.000 0.331 19 R C 0.191 176.509 176.300 0.029 0.000 1.067 19 R CA 0.258 56.391 56.100 0.055 0.000 0.962 19 R CB 0.509 30.841 30.300 0.053 0.000 0.987 19 R HN 0.822 nan 8.270 nan 0.000 0.451 20 S N 2.072 117.778 115.700 0.010 0.000 2.503 20 S HA 0.243 4.712 4.470 -0.002 0.000 0.217 20 S C 0.773 175.360 174.600 -0.022 0.000 0.999 20 S CA 0.098 58.288 58.200 -0.018 0.000 0.914 20 S CB 0.857 64.026 63.200 -0.051 0.000 0.782 20 S HN 0.691 nan 8.310 nan 0.000 0.520 21 G N 0.202 108.995 108.800 -0.013 0.000 2.606 21 G HA2 0.422 4.381 3.960 -0.002 0.000 0.300 21 G HA3 0.422 4.381 3.960 -0.002 0.000 0.300 21 G C -0.963 173.933 174.900 -0.006 0.000 1.360 21 G CA -0.423 44.669 45.100 -0.013 0.000 0.783 21 G HN -0.068 nan 8.290 nan 0.000 0.484 22 D N 0.036 120.432 120.400 -0.006 0.000 2.149 22 D HA -0.092 4.547 4.640 -0.002 0.000 0.198 22 D C 1.445 177.741 176.300 -0.005 0.000 0.990 22 D CA 1.970 55.968 54.000 -0.005 0.000 0.839 22 D CB 0.198 40.995 40.800 -0.005 0.000 0.948 22 D HN 0.555 nan 8.370 nan 0.000 0.460 23 D N -1.397 118.999 120.400 -0.006 0.000 2.469 23 D HA 0.033 4.672 4.640 -0.002 0.000 0.215 23 D C -0.260 176.037 176.300 -0.004 0.000 1.154 23 D CA -0.085 53.912 54.000 -0.005 0.000 0.832 23 D CB 0.126 40.924 40.800 -0.004 0.000 1.008 23 D HN -0.173 nan 8.370 nan 0.000 0.506 24 T N 0.528 115.078 114.554 -0.006 0.000 2.861 24 T HA 0.568 4.917 4.350 -0.002 0.000 0.287 24 T C -0.323 174.376 174.700 -0.002 0.000 1.003 24 T CA -0.731 61.365 62.100 -0.006 0.000 0.977 24 T CB 2.365 71.223 68.868 -0.017 0.000 0.996 24 T HN 0.108 nan 8.240 nan 0.000 0.448 25 V N 1.233 121.150 119.914 0.004 0.000 2.715 25 V HA 0.798 4.917 4.120 -0.002 0.000 0.310 25 V C -0.295 175.804 176.094 0.009 0.000 1.054 25 V CA -1.348 60.961 62.300 0.015 0.000 0.928 25 V CB 1.806 33.637 31.823 0.014 0.000 1.007 25 V HN 0.850 nan 8.190 nan 0.000 0.437 26 R N 2.083 122.600 120.500 0.028 0.000 2.540 26 R HA 0.850 5.189 4.340 -0.002 0.000 0.287 26 R C -1.542 174.685 176.300 -0.122 0.000 0.980 26 R CA -0.452 55.654 56.100 0.009 0.000 0.966 26 R CB 1.967 32.295 30.300 0.047 0.000 1.106 26 R HN 0.766 nan 8.270 nan 0.000 0.480 27 V N 2.731 122.462 119.914 -0.305 0.000 2.709 27 V HA 0.792 4.911 4.120 -0.002 0.000 0.308 27 V C 0.152 175.663 176.094 -0.972 0.000 1.062 27 V CA -0.429 61.476 62.300 -0.659 0.000 0.901 27 V CB 1.802 33.492 31.823 -0.221 0.000 1.003 27 V HN 1.027 nan 8.190 nan 0.000 0.425 28 G N 2.773 110.502 108.800 -1.785 0.000 2.827 28 G HA2 0.793 4.752 3.960 -0.002 0.000 0.296 28 G HA3 0.793 4.752 3.960 -0.002 0.000 0.296 28 G C -1.184 173.297 174.900 -0.697 0.000 1.362 28 G CA -0.698 43.791 45.100 -1.018 0.000 0.809 28 G HN 0.939 nan 8.290 nan 0.000 0.522 29 I N -1.060 119.475 120.570 -0.058 0.000 2.577 29 I HA 0.710 4.879 4.170 -0.002 0.000 0.305 29 I C 0.729 177.103 176.117 0.428 0.000 0.986 29 I CA -0.782 60.623 61.300 0.176 0.000 1.189 29 I CB 1.978 40.059 38.000 0.136 0.000 1.355 29 I HN 0.612 nan 8.210 nan 0.000 0.476 30 T N -0.593 114.255 114.554 0.490 0.000 2.766 30 T HA 0.053 4.402 4.350 -0.002 0.000 0.295 30 T C 0.758 175.554 174.700 0.159 0.000 1.024 30 T CA 0.100 62.482 62.100 0.470 0.000 1.018 30 T CB 1.083 70.358 68.868 0.679 0.000 1.002 30 T HN 0.814 nan 8.240 nan 0.000 0.532 31 D N -0.416 120.023 120.400 0.065 0.000 2.133 31 D HA -0.215 4.424 4.640 -0.002 0.000 0.195 31 D C 1.597 178.003 176.300 0.176 0.000 0.997 31 D CA 1.729 55.786 54.000 0.096 0.000 0.840 31 D CB -0.549 40.391 40.800 0.232 0.000 0.947 31 D HN 0.750 nan 8.370 nan 0.000 0.452 32 Y N 0.586 120.985 120.300 0.166 0.000 2.128 32 Y HA -0.180 4.366 4.550 -0.006 0.000 0.284 32 Y C 2.163 178.075 175.900 0.020 0.000 1.154 32 Y CA 2.314 60.468 58.100 0.089 0.000 1.149 32 Y CB -0.586 37.944 38.460 0.117 0.000 0.976 32 Y HN 0.020 nan 8.280 nan 0.000 0.505 33 A N 0.633 123.557 122.820 0.173 0.000 1.877 33 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 33 A C 2.090 179.643 177.584 -0.052 0.000 1.186 33 A CA 1.993 54.048 52.037 0.030 0.000 0.620 33 A CB -0.965 18.188 19.000 0.256 0.000 0.822 33 A HN 0.697 nan 8.150 nan 0.000 0.443 34 Q N -0.363 119.436 119.800 -0.002 0.000 2.084 34 Q HA -0.089 4.250 4.340 -0.002 0.000 0.202 34 Q C 2.002 177.962 176.000 -0.066 0.000 0.978 34 Q CA 2.421 58.209 55.803 -0.026 0.000 0.844 34 Q CB -1.101 27.628 28.738 -0.015 0.000 0.898 34 Q HN 0.411 nan 8.270 nan 0.000 0.426 35 S N -0.165 115.480 115.700 -0.092 0.000 2.368 35 S HA -0.033 4.436 4.470 -0.002 0.000 0.224 35 S C 1.954 176.458 174.600 -0.161 0.000 1.029 35 S CA 1.165 59.300 58.200 -0.108 0.000 0.988 35 S CB -0.662 62.480 63.200 -0.097 0.000 0.838 35 S HN 0.633 nan 8.310 nan 0.000 0.462 36 A N 0.995 123.648 122.820 -0.278 0.000 1.898 36 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 36 A C 2.110 179.603 177.584 -0.152 0.000 1.181 36 A CA 1.427 53.291 52.037 -0.288 0.000 0.620 36 A CB -0.799 17.902 19.000 -0.498 0.000 0.819 36 A HN 0.532 nan 8.150 nan 0.000 0.442 37 L N -1.347 119.808 121.223 -0.115 0.000 2.056 37 L HA 0.233 4.572 4.340 -0.002 0.000 0.207 37 L C 1.242 178.087 176.870 -0.042 0.000 1.078 37 L CA 1.890 56.697 54.840 -0.055 0.000 0.749 37 L CB -0.587 41.454 42.059 -0.029 0.000 0.901 37 L HN 0.849 nan 8.230 nan 0.000 0.433 38 G N -1.495 107.276 108.800 -0.047 0.000 2.525 38 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.685 38 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.685 38 G C -1.199 173.688 174.900 -0.022 0.000 1.290 38 G CA -0.443 44.638 45.100 -0.032 0.000 0.915 38 G HN 0.101 nan 8.290 nan 0.000 0.548 39 D N 0.048 120.439 120.400 -0.015 0.000 2.520 39 D HA 0.275 4.914 4.640 -0.002 0.000 0.243 39 D C 1.023 177.321 176.300 -0.002 0.000 1.160 39 D CA 0.336 54.331 54.000 -0.009 0.000 0.877 39 D CB 1.111 41.908 40.800 -0.005 0.000 1.150 39 D HN 0.494 nan 8.370 nan 0.000 0.494 40 V N 3.654 123.564 119.914 -0.006 0.000 2.470 40 V HA 0.001 4.120 4.120 -0.002 0.000 0.276 40 V C 1.622 177.726 176.094 0.016 0.000 1.040 40 V CA -0.170 62.129 62.300 -0.001 0.000 1.008 40 V CB 1.188 32.995 31.823 -0.026 0.000 0.990 40 V HN 0.486 nan 8.190 nan 0.000 0.477 41 V N 2.327 122.271 119.914 0.050 0.000 3.565 41 V HA 0.463 4.582 4.120 -0.002 0.000 0.260 41 V C 0.127 176.334 176.094 0.188 0.000 1.231 41 V CA 0.424 62.773 62.300 0.082 0.000 1.100 41 V CB 0.050 31.912 31.823 0.065 0.000 0.807 41 V HN 0.546 nan 8.190 nan 0.000 0.454 42 F N -0.272 119.651 119.950 -0.044 0.000 2.650 42 F HA 0.750 5.276 4.527 -0.002 0.000 0.310 42 F C -1.456 174.307 175.800 -0.061 0.000 1.112 42 F CA -1.062 56.907 58.000 -0.052 0.000 0.986 42 F CB 2.153 41.127 39.000 -0.044 0.000 1.285 42 F HN -0.232 nan 8.300 nan 0.000 0.440 43 V N 4.763 124.127 119.914 -0.917 0.000 2.482 43 V HA 0.378 4.497 4.120 -0.002 0.000 0.295 43 V C -1.035 174.447 176.094 -1.021 0.000 1.026 43 V CA -0.632 61.240 62.300 -0.714 0.000 0.856 43 V CB 1.475 33.025 31.823 -0.455 0.000 1.001 43 V HN 0.651 nan 8.190 nan 0.000 0.424 44 Q N 4.606 123.986 119.800 -0.701 0.000 2.360 44 Q HA 0.643 4.982 4.340 -0.002 0.000 0.254 44 Q C -1.265 174.540 176.000 -0.326 0.000 0.975 44 Q CA 0.177 55.708 55.803 -0.453 0.000 0.912 44 Q CB 1.176 29.833 28.738 -0.135 0.000 1.212 44 Q HN 0.730 nan 8.270 nan 0.000 0.452 45 L N 5.571 126.597 121.223 -0.328 0.000 2.322 45 L HA 0.718 5.057 4.340 -0.002 0.000 0.269 45 L C -1.938 174.765 176.870 -0.278 0.000 1.012 45 L CA -2.255 52.371 54.840 -0.356 0.000 0.815 45 L CB 1.873 43.707 42.059 -0.374 0.000 1.295 45 L HN 0.641 nan 8.230 nan 0.000 0.438 46 P HA 0.172 nan 4.420 nan 0.000 0.276 46 P C -0.693 176.520 177.300 -0.145 0.000 1.261 46 P CA -0.399 62.587 63.100 -0.189 0.000 0.800 46 P CB 0.975 32.573 31.700 -0.171 0.000 1.066 47 V N 1.546 121.415 119.914 -0.076 0.000 2.686 47 V HA 0.064 4.183 4.120 -0.002 0.000 0.295 47 V C 1.140 177.209 176.094 -0.041 0.000 1.055 47 V CA -0.354 61.915 62.300 -0.052 0.000 1.050 47 V CB 0.106 31.913 31.823 -0.026 0.000 0.984 47 V HN 0.357 nan 8.190 nan 0.000 0.482 48 I N 4.071 124.621 120.570 -0.033 0.000 2.683 48 I HA 0.266 4.435 4.170 -0.002 0.000 0.286 48 I C 1.398 177.514 176.117 -0.001 0.000 1.175 48 I CA 1.577 62.869 61.300 -0.013 0.000 1.429 48 I CB 0.214 38.213 38.000 -0.002 0.000 1.371 48 I HN 0.967 nan 8.210 nan 0.000 0.569 49 G N 3.559 112.364 108.800 0.008 0.000 2.201 49 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.212 49 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.212 49 G C 0.382 175.294 174.900 0.020 0.000 0.994 49 G CA -0.241 44.867 45.100 0.013 0.000 0.644 49 G HN 0.541 nan 8.290 nan 0.000 0.508 50 T N 2.280 116.848 114.554 0.023 0.000 2.799 50 T HA 0.551 4.900 4.350 -0.002 0.000 0.296 50 T C 0.783 175.516 174.700 0.056 0.000 0.947 50 T CA 0.633 62.756 62.100 0.038 0.000 1.141 50 T CB 1.292 70.187 68.868 0.044 0.000 0.891 50 T HN 1.304 nan 8.240 nan 0.000 0.533 51 A N 3.926 126.774 122.820 0.046 0.000 2.492 51 A HA 0.511 4.830 4.320 -0.002 0.000 0.254 51 A C 0.491 178.112 177.584 0.061 0.000 1.091 51 A CA -0.575 51.489 52.037 0.046 0.000 0.768 51 A CB -0.149 18.869 19.000 0.029 0.000 1.028 51 A HN 0.867 nan 8.150 nan 0.000 0.498 52 V N 0.884 120.838 119.914 0.066 0.000 2.864 52 V HA 0.918 5.037 4.120 -0.002 0.000 0.314 52 V C 0.002 176.096 176.094 -0.000 0.000 1.073 52 V CA -0.103 62.229 62.300 0.053 0.000 0.956 52 V CB 1.484 33.373 31.823 0.110 0.000 1.023 52 V HN 1.128 nan 8.190 nan 0.000 0.435 53 T N 0.635 115.169 114.554 -0.032 0.000 2.888 53 T HA 0.819 5.168 4.350 -0.002 0.000 0.284 53 T C 0.286 174.935 174.700 -0.085 0.000 1.017 53 T CA -0.097 61.977 62.100 -0.044 0.000 1.022 53 T CB 1.463 70.314 68.868 -0.028 0.000 1.013 53 T HN 1.950 nan 8.240 nan 0.000 0.465 54 A N 1.031 123.804 122.820 -0.078 0.000 2.580 54 A HA 0.473 4.792 4.320 -0.002 0.000 0.244 54 A C 1.706 179.230 177.584 -0.100 0.000 1.045 54 A CA 0.483 52.463 52.037 -0.095 0.000 0.761 54 A CB -1.453 17.504 19.000 -0.073 0.000 0.962 54 A HN 2.413 nan 8.150 nan 0.000 0.512 55 G N 1.190 109.916 108.800 -0.123 0.000 2.199 55 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.254 55 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.254 55 G C 0.230 175.117 174.900 -0.022 0.000 0.982 55 G CA 0.521 45.553 45.100 -0.114 0.000 0.632 55 G HN 1.143 nan 8.290 nan 0.000 0.529 56 E N 1.423 121.584 120.200 -0.065 0.000 2.360 56 E HA 0.410 4.759 4.350 -0.002 0.000 0.269 56 E C 0.116 176.695 176.600 -0.034 0.000 1.022 56 E CA 0.013 56.395 56.400 -0.030 0.000 0.887 56 E CB 0.286 29.940 29.700 -0.077 0.000 0.990 56 E HN 0.145 nan 8.360 nan 0.000 0.426 57 T N 6.026 120.623 114.554 0.071 0.000 2.784 57 T HA 0.033 4.382 4.350 -0.002 0.000 0.291 57 T C 0.098 174.826 174.700 0.047 0.000 0.942 57 T CA -0.157 61.911 62.100 -0.053 0.000 1.161 57 T CB -0.045 68.800 68.868 -0.039 0.000 0.885 57 T HN 0.396 nan 8.240 nan 0.000 0.534 58 F N 0.281 120.172 119.950 -0.099 0.000 2.724 58 F HA 0.695 5.220 4.527 -0.002 0.000 0.310 58 F C 0.443 176.181 175.800 -0.103 0.000 1.107 58 F CA -1.594 56.361 58.000 -0.075 0.000 1.218 58 F CB -0.455 38.516 39.000 -0.049 0.000 1.042 58 F HN 0.677 nan 8.300 nan 0.000 0.540 59 G N 0.755 109.662 108.800 0.180 0.000 2.340 59 G HA2 0.498 4.457 3.960 -0.002 0.000 0.299 59 G HA3 0.498 4.457 3.960 -0.002 0.000 0.299 59 G C -2.046 172.818 174.900 -0.058 0.000 1.291 59 G CA -0.394 44.689 45.100 -0.028 0.000 0.841 59 G HN 0.482 nan 8.290 nan 0.000 0.500 60 E N -2.133 118.008 120.200 -0.098 0.000 2.390 60 E HA 0.625 4.974 4.350 -0.002 0.000 0.280 60 E C -1.978 174.559 176.600 -0.106 0.000 0.992 60 E CA -1.056 55.298 56.400 -0.077 0.000 0.790 60 E CB 2.447 32.135 29.700 -0.021 0.000 1.248 60 E HN 1.022 nan 8.360 nan 0.000 0.447 61 V N 0.906 120.781 119.914 -0.065 0.000 2.604 61 V HA 0.595 4.714 4.120 -0.002 0.000 0.305 61 V C -1.387 174.705 176.094 -0.003 0.000 1.043 61 V CA -0.254 62.006 62.300 -0.067 0.000 0.888 61 V CB 1.625 33.413 31.823 -0.058 0.000 0.995 61 V HN 0.848 nan 8.190 nan 0.000 0.429 62 E N 4.358 124.572 120.200 0.025 0.000 2.263 62 E HA 0.643 4.992 4.350 -0.002 0.000 0.268 62 E C -0.744 175.891 176.600 0.057 0.000 0.884 62 E CA -0.501 55.941 56.400 0.070 0.000 0.766 62 E CB 2.108 31.904 29.700 0.160 0.000 1.196 62 E HN 0.880 nan 8.360 nan 0.000 0.416 63 S N 1.976 117.697 115.700 0.034 0.000 2.758 63 S HA 0.245 4.715 4.470 -0.002 0.000 0.292 63 S C 1.291 175.905 174.600 0.023 0.000 1.131 63 S CA 0.148 58.361 58.200 0.023 0.000 0.997 63 S CB 1.083 64.286 63.200 0.004 0.000 1.111 63 S HN 0.679 nan 8.310 nan 0.000 0.552 64 T N -1.324 113.238 114.554 0.013 0.000 2.915 64 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 64 T C 1.464 176.167 174.700 0.004 0.000 1.071 64 T CA 1.298 63.402 62.100 0.006 0.000 1.132 64 T CB -0.632 68.236 68.868 0.000 0.000 0.878 64 T HN 0.837 nan 8.240 nan 0.000 0.479 65 K N 0.429 120.830 120.400 0.003 0.000 2.242 65 K HA 0.292 4.611 4.320 -0.002 0.000 0.200 65 K C 0.487 177.090 176.600 0.006 0.000 1.050 65 K CA 0.098 56.386 56.287 0.001 0.000 0.981 65 K CB 0.401 32.899 32.500 -0.004 0.000 0.795 65 K HN 0.210 nan 8.250 nan 0.000 0.477 66 S N 0.541 116.246 115.700 0.009 0.000 2.569 66 S HA 0.529 4.998 4.470 -0.002 0.000 0.280 66 S C -1.217 173.397 174.600 0.024 0.000 1.111 66 S CA -0.875 57.334 58.200 0.014 0.000 0.887 66 S CB 2.561 65.766 63.200 0.007 0.000 1.095 66 S HN 0.038 nan 8.310 nan 0.000 0.476 67 V N 1.591 121.523 119.914 0.030 0.000 2.656 67 V HA 0.770 4.889 4.120 -0.002 0.000 0.307 67 V C -0.389 175.728 176.094 0.037 0.000 1.051 67 V CA -0.527 61.795 62.300 0.036 0.000 0.893 67 V CB 1.893 33.740 31.823 0.040 0.000 0.999 67 V HN 0.790 nan 8.190 nan 0.000 0.426 68 S N 2.078 117.797 115.700 0.031 0.000 2.557 68 S HA 0.456 4.925 4.470 -0.002 0.000 0.291 68 S C -0.970 173.620 174.600 -0.016 0.000 1.116 68 S CA -0.700 57.524 58.200 0.039 0.000 0.992 68 S CB 1.244 64.487 63.200 0.070 0.000 1.028 68 S HN 0.799 nan 8.310 nan 0.000 0.484 69 D N 2.751 123.112 120.400 -0.064 0.000 2.414 69 D HA 0.237 4.876 4.640 -0.002 0.000 0.242 69 D C -0.183 175.887 176.300 -0.384 0.000 1.129 69 D CA 0.405 54.250 54.000 -0.258 0.000 0.885 69 D CB 0.545 41.105 40.800 -0.399 0.000 1.198 69 D HN 0.438 nan 8.370 nan 0.000 0.437 70 L N 2.394 123.418 121.223 -0.331 0.000 2.309 70 L HA 0.340 4.679 4.340 -0.002 0.000 0.282 70 L C -0.628 176.041 176.870 -0.334 0.000 1.036 70 L CA -0.807 53.943 54.840 -0.151 0.000 0.806 70 L CB 0.638 42.759 42.059 0.104 0.000 1.220 70 L HN 0.277 nan 8.230 nan 0.000 0.429 71 Y N 0.909 121.204 120.300 -0.008 0.000 2.468 71 Y HA 0.542 5.090 4.550 -0.002 0.000 0.342 71 Y C 0.495 175.935 175.900 -0.767 0.000 1.021 71 Y CA -1.014 56.885 58.100 -0.334 0.000 1.079 71 Y CB 1.709 40.059 38.460 -0.183 0.000 1.226 71 Y HN 0.583 nan 8.280 nan 0.000 0.460 72 A N 4.362 126.502 122.820 -1.135 0.000 2.484 72 A HA 0.246 4.565 4.320 -0.002 0.000 0.268 72 A C -1.931 175.468 177.584 -0.308 0.000 1.114 72 A CA -1.012 50.463 52.037 -0.935 0.000 0.780 72 A CB -0.151 18.419 19.000 -0.718 0.000 1.061 72 A HN 0.619 nan 8.150 nan 0.000 0.505 73 P HA 0.039 nan 4.420 nan 0.000 0.225 73 P C 0.181 177.431 177.300 -0.083 0.000 1.156 73 P CA 0.859 63.908 63.100 -0.085 0.000 0.787 73 P CB -0.163 31.509 31.700 -0.047 0.000 0.802 74 I N -6.542 113.981 120.570 -0.078 0.000 3.074 74 I HA 0.535 4.704 4.170 -0.002 0.000 0.310 74 I C -0.738 175.347 176.117 -0.054 0.000 1.153 74 I CA -1.311 59.952 61.300 -0.061 0.000 0.993 74 I CB 2.169 40.142 38.000 -0.046 0.000 1.237 74 I HN -0.492 nan 8.210 nan 0.000 0.443 75 S N 1.422 117.098 115.700 -0.041 0.000 2.565 75 S HA 0.834 5.303 4.470 -0.002 0.000 0.274 75 S C 0.210 174.807 174.600 -0.006 0.000 1.309 75 S CA 0.319 58.504 58.200 -0.026 0.000 1.043 75 S CB 1.021 64.207 63.200 -0.024 0.000 0.939 75 S HN 1.162 nan 8.310 nan 0.000 0.504 76 G N 0.726 109.534 108.800 0.012 0.000 2.392 76 G HA2 0.559 4.518 3.960 -0.002 0.000 0.260 76 G HA3 0.559 4.518 3.960 -0.002 0.000 0.260 76 G C -1.610 173.314 174.900 0.040 0.000 1.226 76 G CA -0.168 44.945 45.100 0.022 0.000 0.913 76 G HN 0.837 nan 8.290 nan 0.000 0.483 77 K N -0.267 120.160 120.400 0.044 0.000 2.378 77 K HA 0.802 5.121 4.320 -0.002 0.000 0.252 77 K C -0.240 176.395 176.600 0.059 0.000 0.931 77 K CA -0.408 55.909 56.287 0.050 0.000 0.794 77 K CB 1.742 34.261 32.500 0.032 0.000 1.181 77 K HN 1.396 nan 8.250 nan 0.000 0.425 78 V N 3.024 122.978 119.914 0.067 0.000 2.493 78 V HA 0.046 4.165 4.120 -0.002 0.000 0.292 78 V C 1.410 177.521 176.094 0.029 0.000 1.016 78 V CA 1.078 63.405 62.300 0.045 0.000 1.097 78 V CB 0.462 32.286 31.823 0.001 0.000 0.947 78 V HN 1.078 nan 8.190 nan 0.000 0.479 79 S N 2.579 118.301 115.700 0.036 0.000 2.505 79 S HA 0.315 4.785 4.470 -0.002 0.000 0.216 79 S C 0.391 175.020 174.600 0.048 0.000 1.018 79 S CA -0.327 57.893 58.200 0.032 0.000 0.911 79 S CB 0.677 63.892 63.200 0.024 0.000 0.818 79 S HN 0.649 nan 8.310 nan 0.000 0.497 80 E N 0.770 121.020 120.200 0.082 0.000 2.392 80 E HA 0.585 4.934 4.350 -0.002 0.000 0.279 80 E C -1.432 175.278 176.600 0.184 0.000 0.964 80 E CA -0.641 55.854 56.400 0.159 0.000 0.777 80 E CB 2.543 32.382 29.700 0.232 0.000 1.249 80 E HN 0.261 nan 8.360 nan 0.000 0.449 81 V N -0.186 119.805 119.914 0.128 0.000 2.925 81 V HA 0.633 4.752 4.120 -0.002 0.000 0.311 81 V C -0.337 175.592 176.094 -0.274 0.000 1.104 81 V CA -1.095 61.156 62.300 -0.081 0.000 0.954 81 V CB 2.110 33.838 31.823 -0.158 0.000 1.022 81 V HN 0.554 nan 8.190 nan 0.000 0.427 82 N N 2.490 120.719 118.700 -0.785 0.000 2.482 82 N HA 0.177 4.916 4.740 -0.002 0.000 0.242 82 N C 1.296 176.503 175.510 -0.504 0.000 1.100 82 N CA 0.570 52.952 53.050 -1.113 0.000 0.946 82 N CB 1.267 38.639 38.487 -1.857 0.000 1.227 82 N HN 0.996 nan 8.380 nan 0.000 0.508 83 S N 2.065 117.614 115.700 -0.253 0.000 2.442 83 S HA -0.117 4.352 4.470 -0.002 0.000 0.236 83 S C 0.953 175.468 174.600 -0.142 0.000 1.007 83 S CA 0.701 58.809 58.200 -0.153 0.000 0.965 83 S CB -0.003 63.159 63.200 -0.063 0.000 0.773 83 S HN 0.456 nan 8.310 nan 0.000 0.504 84 D N 2.042 122.349 120.400 -0.156 0.000 2.221 84 D HA -0.012 4.627 4.640 -0.002 0.000 0.204 84 D C 1.707 177.928 176.300 -0.131 0.000 0.982 84 D CA 0.805 54.737 54.000 -0.112 0.000 0.857 84 D CB -0.325 40.423 40.800 -0.088 0.000 0.934 84 D HN 0.460 nan 8.370 nan 0.000 0.475 85 L N 0.515 121.617 121.223 -0.201 0.000 2.478 85 L HA -0.072 4.267 4.340 -0.002 0.000 0.223 85 L C 1.723 178.509 176.870 -0.141 0.000 1.140 85 L CA 0.437 55.164 54.840 -0.188 0.000 0.842 85 L CB -0.172 41.725 42.059 -0.270 0.000 0.953 85 L HN -0.138 nan 8.230 nan 0.000 0.452 86 D N 0.840 121.167 120.400 -0.120 0.000 2.084 86 D HA -0.140 4.500 4.640 -0.002 0.000 0.194 86 D C 2.093 178.381 176.300 -0.020 0.000 0.990 86 D CA 1.817 55.781 54.000 -0.061 0.000 0.826 86 D CB -0.046 40.725 40.800 -0.048 0.000 0.971 86 D HN 0.337 nan 8.370 nan 0.000 0.453 87 G N -1.158 107.625 108.800 -0.029 0.000 2.595 87 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.213 87 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.213 87 G C 0.616 175.507 174.900 -0.014 0.000 1.141 87 G CA 0.313 45.406 45.100 -0.012 0.000 0.806 87 G HN 0.173 nan 8.290 nan 0.000 0.530 88 T N 2.100 116.635 114.554 -0.032 0.000 3.585 88 T HA 0.306 4.655 4.350 -0.002 0.000 0.252 88 T C -1.903 172.768 174.700 -0.048 0.000 1.382 88 T CA -0.857 61.226 62.100 -0.029 0.000 1.584 88 T CB 2.030 70.884 68.868 -0.024 0.000 0.892 88 T HN 0.027 nan 8.240 nan 0.000 0.671 89 P HA -0.106 nan 4.420 nan 0.000 0.220 89 P C 1.181 178.451 177.300 -0.051 0.000 1.148 89 P CA 0.955 64.015 63.100 -0.066 0.000 0.803 89 P CB 0.321 31.997 31.700 -0.040 0.000 0.782 90 Q N -0.588 119.195 119.800 -0.028 0.000 2.541 90 Q HA 0.012 4.351 4.340 -0.002 0.000 0.215 90 Q C 2.147 178.135 176.000 -0.019 0.000 0.977 90 Q CA 0.266 56.057 55.803 -0.020 0.000 0.934 90 Q CB -0.588 28.144 28.738 -0.010 0.000 0.988 90 Q HN 0.317 nan 8.270 nan 0.000 0.521 91 L N -0.503 120.705 121.223 -0.025 0.000 2.129 91 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 91 L C 2.152 179.017 176.870 -0.009 0.000 1.087 91 L CA 0.900 55.732 54.840 -0.015 0.000 0.757 91 L CB -0.543 41.498 42.059 -0.029 0.000 0.896 91 L HN 0.143 nan 8.230 nan 0.000 0.434 92 V N 0.196 120.091 119.914 -0.030 0.000 2.332 92 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 92 V C 1.947 178.034 176.094 -0.013 0.000 1.055 92 V CA 2.414 64.703 62.300 -0.017 0.000 1.038 92 V CB -0.788 31.009 31.823 -0.043 0.000 0.651 92 V HN 0.547 nan 8.190 nan 0.000 0.450 93 N N 0.591 119.281 118.700 -0.017 0.000 2.207 93 N HA -0.125 4.614 4.740 -0.002 0.000 0.182 93 N C 1.961 177.465 175.510 -0.010 0.000 1.020 93 N CA 1.427 54.467 53.050 -0.016 0.000 0.858 93 N CB -0.266 38.213 38.487 -0.014 0.000 0.991 93 N HN 0.577 nan 8.380 nan 0.000 0.427 94 S N -0.953 114.746 115.700 -0.001 0.000 2.436 94 S HA -0.037 4.432 4.470 -0.002 0.000 0.228 94 S C 0.509 175.119 174.600 0.017 0.000 1.014 94 S CA 0.882 59.087 58.200 0.009 0.000 0.950 94 S CB 0.251 63.458 63.200 0.012 0.000 0.784 94 S HN 0.166 nan 8.310 nan 0.000 0.504 95 D N 1.166 121.577 120.400 0.018 0.000 2.968 95 D HA 0.323 4.962 4.640 -0.002 0.000 0.301 95 D C -2.193 174.125 176.300 0.030 0.000 1.226 95 D CA -1.865 52.157 54.000 0.037 0.000 0.746 95 D CB 1.179 42.018 40.800 0.065 0.000 1.278 95 D HN 0.034 nan 8.370 nan 0.000 0.544 96 P HA -0.147 nan 4.420 nan 0.000 0.218 96 P C 0.746 178.002 177.300 -0.074 0.000 1.148 96 P CA 0.974 63.998 63.100 -0.127 0.000 0.822 96 P CB 0.094 31.564 31.700 -0.383 0.000 0.784 97 Y N -1.036 119.254 120.300 -0.016 0.000 2.457 97 Y HA 0.337 4.885 4.550 -0.004 0.000 0.263 97 Y C 2.199 177.983 175.900 -0.192 0.000 1.164 97 Y CA 0.258 58.076 58.100 -0.471 0.000 1.274 97 Y CB -0.406 37.689 38.460 -0.608 0.000 1.097 97 Y HN -0.034 nan 8.280 nan 0.000 0.523 98 G N -0.710 108.197 108.800 0.178 0.000 2.887 98 G HA2 0.337 4.296 3.960 -0.002 0.000 0.210 98 G HA3 0.337 4.296 3.960 -0.002 0.000 0.210 98 G C 1.333 176.456 174.900 0.371 0.000 1.964 98 G CA 0.212 45.430 45.100 0.196 0.000 0.738 98 G HN 0.114 nan 8.290 nan 0.000 0.790 99 A N 0.108 123.098 122.820 0.284 0.000 2.168 99 A HA 0.310 4.629 4.320 -0.002 0.000 0.215 99 A C 2.172 179.877 177.584 0.201 0.000 1.152 99 A CA 1.786 54.008 52.037 0.308 0.000 0.716 99 A CB -0.516 18.578 19.000 0.158 0.000 0.794 99 A HN 0.842 nan 8.150 nan 0.000 0.465 100 G N -0.373 108.540 108.800 0.188 0.000 3.088 100 G HA2 0.160 4.119 3.960 -0.002 0.000 0.212 100 G HA3 0.160 4.119 3.960 -0.002 0.000 0.212 100 G C 0.599 175.569 174.900 0.118 0.000 1.173 100 G CA -0.156 44.987 45.100 0.072 0.000 0.779 100 G HN 0.674 nan 8.290 nan 0.000 0.540 101 W N 0.398 121.834 121.300 0.227 0.000 2.253 101 W HA 0.166 4.824 4.660 -0.003 0.000 0.348 101 W C -0.194 176.328 176.519 0.004 0.000 1.267 101 W CA -0.550 56.928 57.345 0.223 0.000 1.298 101 W CB 0.289 29.930 29.460 0.302 0.000 1.181 101 W HN -0.019 nan 8.180 nan 0.000 0.585 102 L N 2.217 123.396 121.223 -0.073 0.000 2.262 102 L HA 0.169 4.508 4.340 -0.002 0.000 0.197 102 L C 0.243 176.951 176.870 -0.269 0.000 1.073 102 L CA 0.442 55.098 54.840 -0.306 0.000 0.800 102 L CB -0.583 41.325 42.059 -0.250 0.000 0.987 102 L HN 0.481 nan 8.230 nan 0.000 0.470 103 L N -4.733 116.552 121.223 0.103 0.000 2.838 103 L HA 0.651 4.990 4.340 -0.002 0.000 0.266 103 L C -2.030 174.985 176.870 0.243 0.000 1.040 103 L CA -0.898 54.054 54.840 0.188 0.000 0.906 103 L CB 1.150 43.133 42.059 -0.126 0.000 1.501 103 L HN -0.286 nan 8.230 nan 0.000 0.407 104 D N 0.817 121.326 120.400 0.182 0.000 2.342 104 D HA 0.757 5.397 4.640 -0.002 0.000 0.243 104 D C -0.785 175.554 176.300 0.065 0.000 1.019 104 D CA 0.197 54.245 54.000 0.080 0.000 0.864 104 D CB 2.529 43.346 40.800 0.029 0.000 1.315 104 D HN 0.648 nan 8.370 nan 0.000 0.468 105 I N 1.246 121.850 120.570 0.056 0.000 2.433 105 I HA 0.248 4.417 4.170 -0.002 0.000 0.292 105 I C -0.105 176.032 176.117 0.034 0.000 1.001 105 I CA -0.718 60.621 61.300 0.065 0.000 1.119 105 I CB 1.953 40.007 38.000 0.091 0.000 1.289 105 I HN 0.039 nan 8.210 nan 0.000 0.438 106 Q N 5.606 125.423 119.800 0.030 0.000 2.282 106 Q HA 0.625 4.964 4.340 -0.002 0.000 0.260 106 Q C -1.199 174.810 176.000 0.014 0.000 0.964 106 Q CA -0.767 55.046 55.803 0.015 0.000 0.880 106 Q CB 2.504 31.250 28.738 0.013 0.000 1.286 106 Q HN 0.618 nan 8.270 nan 0.000 0.445 107 V N 0.788 120.705 119.914 0.006 0.000 2.513 107 V HA 0.548 4.667 4.120 -0.002 0.000 0.299 107 V C -1.110 174.985 176.094 0.001 0.000 1.035 107 V CA -0.723 61.578 62.300 0.002 0.000 0.889 107 V CB 1.861 33.681 31.823 -0.005 0.000 0.988 107 V HN 0.799 nan 8.190 nan 0.000 0.440 108 D N 3.482 123.883 120.400 0.001 0.000 2.349 108 D HA 0.426 5.065 4.640 -0.002 0.000 0.232 108 D C 1.430 177.729 176.300 -0.003 0.000 1.071 108 D CA 0.645 54.645 54.000 -0.001 0.000 0.832 108 D CB 2.075 42.876 40.800 0.001 0.000 1.086 108 D HN 0.916 nan 8.370 nan 0.000 0.504 109 S N 1.954 117.651 115.700 -0.005 0.000 2.426 109 S HA -0.360 4.109 4.470 -0.002 0.000 0.253 109 S C 1.848 176.445 174.600 -0.005 0.000 1.104 109 S CA 1.939 60.136 58.200 -0.006 0.000 1.158 109 S CB -0.701 62.496 63.200 -0.005 0.000 1.043 109 S HN 0.443 nan 8.310 nan 0.000 0.443 110 S N 2.914 118.612 115.700 -0.003 0.000 2.359 110 S HA -0.168 4.301 4.470 -0.002 0.000 0.222 110 S C 1.683 176.282 174.600 -0.002 0.000 1.038 110 S CA 1.562 59.761 58.200 -0.002 0.000 1.051 110 S CB -0.820 62.380 63.200 -0.001 0.000 0.944 110 S HN 0.698 nan 8.310 nan 0.000 0.433 111 D N 0.988 121.387 120.400 -0.001 0.000 2.162 111 D HA 0.066 4.705 4.640 -0.002 0.000 0.203 111 D C 0.975 177.274 176.300 -0.002 0.000 0.967 111 D CA 0.933 54.933 54.000 -0.000 0.000 0.840 111 D CB -0.244 40.557 40.800 0.002 0.000 0.972 111 D HN 0.490 nan 8.370 nan 0.000 0.482 112 V N -3.452 116.459 119.914 -0.004 0.000 3.181 112 V HA 0.772 4.891 4.120 -0.002 0.000 0.308 112 V C -0.597 175.491 176.094 -0.011 0.000 1.214 112 V CA -1.548 60.747 62.300 -0.008 0.000 1.053 112 V CB 1.348 33.167 31.823 -0.007 0.000 1.069 112 V HN 0.040 nan 8.190 nan 0.000 0.441 113 A N 1.135 123.945 122.820 -0.015 0.000 2.584 113 A HA 0.569 4.888 4.320 -0.002 0.000 0.239 113 A C 0.976 178.549 177.584 -0.018 0.000 1.043 113 A CA 0.565 52.590 52.037 -0.018 0.000 0.756 113 A CB -0.679 18.306 19.000 -0.025 0.000 0.963 113 A HN 2.426 nan 8.150 nan 0.000 0.511 114 A N 2.074 124.884 122.820 -0.017 0.000 2.555 114 A HA 0.252 4.571 4.320 -0.002 0.000 0.233 114 A C 1.277 178.847 177.584 -0.024 0.000 1.060 114 A CA 0.165 52.192 52.037 -0.017 0.000 0.759 114 A CB -0.074 18.918 19.000 -0.014 0.000 0.995 114 A HN 1.324 nan 8.150 nan 0.000 0.506 115 L N 2.491 123.700 121.223 -0.024 0.000 2.017 115 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 115 L C 2.961 179.805 176.870 -0.044 0.000 1.073 115 L CA 3.043 57.863 54.840 -0.033 0.000 0.745 115 L CB -1.389 40.656 42.059 -0.024 0.000 0.894 115 L HN 1.009 nan 8.230 nan 0.000 0.432 116 E N -1.152 119.029 120.200 -0.030 0.000 2.113 116 E HA -0.328 4.021 4.350 -0.002 0.000 0.210 116 E C 2.217 178.792 176.600 -0.041 0.000 1.040 116 E CA 2.372 58.755 56.400 -0.029 0.000 0.847 116 E CB -1.345 28.346 29.700 -0.015 0.000 0.755 116 E HN 0.655 nan 8.360 nan 0.000 0.459 117 S N -0.006 115.673 115.700 -0.036 0.000 2.345 117 S HA 0.182 4.651 4.470 -0.002 0.000 0.219 117 S C 2.603 177.170 174.600 -0.053 0.000 1.031 117 S CA 1.184 59.362 58.200 -0.037 0.000 0.984 117 S CB -0.484 62.700 63.200 -0.027 0.000 0.874 117 S HN 0.911 nan 8.310 nan 0.000 0.451 118 A N 1.879 124.665 122.820 -0.056 0.000 1.940 118 A HA -0.178 4.141 4.320 -0.002 0.000 0.221 118 A C 2.057 179.576 177.584 -0.107 0.000 1.190 118 A CA 1.660 53.656 52.037 -0.069 0.000 0.647 118 A CB -1.075 17.888 19.000 -0.061 0.000 0.821 118 A HN 0.486 nan 8.150 nan 0.000 0.457 119 L N -0.002 121.131 121.223 -0.149 0.000 2.353 119 L HA -0.140 4.199 4.340 -0.002 0.000 0.220 119 L C 2.778 179.502 176.870 -0.243 0.000 1.133 119 L CA 1.511 56.176 54.840 -0.292 0.000 0.798 119 L CB -0.846 40.975 42.059 -0.397 0.000 0.922 119 L HN 0.700 nan 8.230 nan 0.000 0.445 120 T N -4.375 110.107 114.554 -0.120 0.000 3.035 120 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 120 T C 1.769 176.445 174.700 -0.040 0.000 1.109 120 T CA 1.254 63.319 62.100 -0.059 0.000 1.119 120 T CB -0.602 68.246 68.868 -0.033 0.000 0.900 120 T HN 0.457 nan 8.240 nan 0.000 0.503 121 T N 0.042 114.564 114.554 -0.054 0.000 3.118 121 T HA 0.329 4.678 4.350 -0.002 0.000 0.260 121 T C 0.684 175.373 174.700 -0.018 0.000 1.139 121 T CA -0.124 61.955 62.100 -0.035 0.000 1.085 121 T CB -0.520 68.321 68.868 -0.045 0.000 0.934 121 T HN 0.403 nan 8.240 nan 0.000 0.518 122 L N 0.837 122.043 121.223 -0.028 0.000 2.358 122 L HA 0.575 4.914 4.340 -0.002 0.000 0.268 122 L C 0.045 177.006 176.870 0.153 0.000 1.032 122 L CA -1.412 53.450 54.840 0.035 0.000 0.805 122 L CB 1.278 43.325 42.059 -0.019 0.000 1.253 122 L HN 0.049 nan 8.230 nan 0.000 0.452 123 L N 0.620 121.977 121.223 0.224 0.000 2.357 123 L HA 0.295 4.634 4.340 -0.002 0.000 0.273 123 L C -0.234 176.858 176.870 0.370 0.000 1.080 123 L CA -0.826 54.175 54.840 0.267 0.000 0.803 123 L CB 0.947 43.169 42.059 0.272 0.000 1.174 123 L HN 0.620 nan 8.230 nan 0.000 0.443 124 D N 1.276 121.836 120.400 0.267 0.000 2.423 124 D HA 0.267 4.906 4.640 -0.002 0.000 0.255 124 D C 0.855 177.296 176.300 0.234 0.000 1.174 124 D CA -0.253 53.858 54.000 0.184 0.000 1.008 124 D CB 1.058 41.898 40.800 0.066 0.000 1.101 124 D HN 0.505 nan 8.370 nan 0.000 0.516 125 A N -0.243 122.687 122.820 0.183 0.000 1.908 125 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 125 A C 2.014 179.595 177.584 -0.006 0.000 1.181 125 A CA 1.959 54.038 52.037 0.069 0.000 0.627 125 A CB -0.966 18.072 19.000 0.063 0.000 0.818 125 A HN 0.770 nan 8.150 nan 0.000 0.445 126 E N -0.512 119.698 120.200 0.017 0.000 2.047 126 E HA -0.075 4.274 4.350 -0.002 0.000 0.191 126 E C 2.250 178.845 176.600 -0.008 0.000 0.987 126 E CA 0.835 57.231 56.400 -0.007 0.000 0.799 126 E CB -0.201 29.499 29.700 0.001 0.000 0.752 126 E HN 0.557 nan 8.360 nan 0.000 0.449 127 A N 0.403 123.244 122.820 0.035 0.000 1.902 127 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 127 A C 2.014 179.621 177.584 0.038 0.000 1.181 127 A CA 1.396 53.458 52.037 0.041 0.000 0.623 127 A CB -0.842 18.207 19.000 0.082 0.000 0.818 127 A HN 0.504 nan 8.150 nan 0.000 0.443 128 Y N 0.741 120.993 120.300 -0.081 0.000 2.097 128 Y HA -0.261 4.291 4.550 0.002 0.000 0.282 128 Y C 2.480 178.271 175.900 -0.181 0.000 1.152 128 Y CA 2.428 60.432 58.100 -0.160 0.000 1.136 128 Y CB -0.552 37.665 38.460 -0.405 0.000 0.975 128 Y HN 0.318 nan 8.280 nan 0.000 0.498 129 R N 0.457 120.770 120.500 -0.311 0.000 2.113 129 R HA -0.160 4.179 4.340 -0.002 0.000 0.244 129 R C 2.504 178.635 176.300 -0.281 0.000 1.142 129 R CA 2.086 57.989 56.100 -0.327 0.000 0.953 129 R CB -1.442 28.760 30.300 -0.163 0.000 0.860 129 R HN 0.512 nan 8.270 nan 0.000 0.438 130 G N -1.205 107.488 108.800 -0.178 0.000 2.469 130 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.220 130 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.220 130 G C 1.447 176.256 174.900 -0.151 0.000 1.136 130 G CA 1.572 46.596 45.100 -0.127 0.000 0.759 130 G HN 0.605 nan 8.290 nan 0.000 0.562 131 T N -0.970 113.462 114.554 -0.203 0.000 2.995 131 T HA 0.198 4.547 4.350 -0.002 0.000 0.269 131 T C 1.206 175.758 174.700 -0.247 0.000 1.091 131 T CA 0.046 62.031 62.100 -0.192 0.000 1.128 131 T CB -0.224 68.541 68.868 -0.171 0.000 0.891 131 T HN 0.106 nan 8.240 nan 0.000 0.492 132 L N 2.106 123.103 121.223 -0.376 0.000 2.380 132 L HA 0.311 4.650 4.340 -0.002 0.000 0.273 132 L C -0.056 176.687 176.870 -0.213 0.000 1.138 132 L CA -0.305 54.276 54.840 -0.432 0.000 0.832 132 L CB 0.874 42.554 42.059 -0.631 0.000 1.124 132 L HN 0.119 nan 8.230 nan 0.000 0.454 133 T N 2.370 116.849 114.554 -0.124 0.000 2.801 133 T HA 0.499 4.848 4.350 -0.002 0.000 0.306 133 T C 0.248 174.994 174.700 0.077 0.000 1.020 133 T CA -0.266 61.827 62.100 -0.013 0.000 0.948 133 T CB 1.097 69.979 68.868 0.024 0.000 0.962 133 T HN 0.771 nan 8.240 nan 0.000 0.465 134 E N 0.000 120.235 120.200 0.059 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 134 E CA 0.000 56.476 56.400 0.126 0.000 0.976 134 E CB 0.000 29.754 29.700 0.090 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440