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 2zhm_1_B DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.032 176.000 0.053 0.000 1.003 7 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 7 Q CB 0.000 28.602 28.738 -0.226 0.000 1.108 8 A N 4.380 127.195 122.820 -0.009 0.000 2.483 8 A HA 0.540 4.857 4.320 -0.005 0.000 0.238 8 A C -2.196 175.397 177.584 0.015 0.000 1.070 8 A CA -0.606 51.426 52.037 -0.008 0.000 0.770 8 A CB -0.213 18.755 19.000 -0.052 0.000 1.008 8 A HN 0.517 nan 8.150 nan 0.000 0.497 9 P HA 0.195 nan 4.420 nan 0.000 0.274 9 P C -1.215 176.066 177.300 -0.031 0.000 1.231 9 P CA 0.040 63.175 63.100 0.058 0.000 0.790 9 P CB 0.258 31.965 31.700 0.011 0.000 0.951 10 Y N 0.836 121.240 120.300 0.173 0.000 2.436 10 Y HA 0.253 4.800 4.550 -0.005 0.000 0.343 10 Y C 0.763 176.665 175.900 0.003 0.000 1.008 10 Y CA 0.060 58.206 58.100 0.076 0.000 1.241 10 Y CB 0.162 38.616 38.460 -0.011 0.000 1.153 10 Y HN 0.051 nan 8.280 nan 0.000 0.521 11 L N 2.675 123.979 121.223 0.135 0.000 2.307 11 L HA 0.303 4.640 4.340 -0.005 0.000 0.284 11 L C 0.597 177.491 176.870 0.040 0.000 1.023 11 L CA -0.856 54.031 54.840 0.078 0.000 0.810 11 L CB 1.450 43.536 42.059 0.045 0.000 1.231 11 L HN 0.716 nan 8.230 nan 0.000 0.423 12 S N 1.664 117.368 115.700 0.005 0.000 3.477 12 S HA -0.108 4.359 4.470 -0.005 0.000 0.371 12 S C -1.994 172.572 174.600 -0.057 0.000 0.965 12 S CA -0.185 57.995 58.200 -0.034 0.000 1.239 12 S CB -1.602 61.590 63.200 -0.013 0.000 0.918 12 S HN 0.535 nan 8.310 nan 0.000 0.498 13 P HA 0.451 nan 4.420 nan 0.000 0.275 13 P C -0.097 177.142 177.300 -0.103 0.000 1.227 13 P CA -0.265 62.728 63.100 -0.179 0.000 0.781 13 P CB 0.702 31.957 31.700 -0.741 0.000 0.906 14 A N 3.271 126.105 122.820 0.023 0.000 2.388 14 A HA 0.370 4.687 4.320 -0.005 0.000 0.257 14 A C 0.096 177.716 177.584 0.061 0.000 1.095 14 A CA -0.397 51.657 52.037 0.027 0.000 0.791 14 A CB 0.095 19.118 19.000 0.038 0.000 1.029 14 A HN 0.396 nan 8.150 nan 0.000 0.489 15 V N 4.731 124.659 119.914 0.022 0.000 2.427 15 V HA 0.378 4.496 4.120 -0.005 0.000 0.286 15 V C -1.719 174.386 176.094 0.018 0.000 1.034 15 V CA -1.117 61.203 62.300 0.034 0.000 0.893 15 V CB 1.098 32.922 31.823 0.001 0.000 0.982 15 V HN 0.950 nan 8.190 nan 0.000 0.452 16 P HA 0.313 nan 4.420 nan 0.000 0.276 16 P C -1.162 176.154 177.300 0.025 0.000 1.230 16 P CA -0.132 62.977 63.100 0.016 0.000 0.776 16 P CB 0.634 32.324 31.700 -0.015 0.000 0.888 17 F N 1.535 121.397 119.950 -0.147 0.000 2.520 17 F HA 0.536 5.060 4.527 -0.005 0.000 0.322 17 F C -0.811 174.811 175.800 -0.296 0.000 1.103 17 F CA -0.323 57.549 58.000 -0.214 0.000 0.926 17 F CB 1.990 40.870 39.000 -0.200 0.000 1.154 17 F HN 0.224 nan 8.300 nan 0.000 0.453 18 S N 2.936 117.782 115.700 -1.424 0.000 2.557 18 S HA 0.841 5.308 4.470 -0.005 0.000 0.291 18 S C -0.567 172.871 174.600 -1.938 0.000 1.116 18 S CA -0.656 56.634 58.200 -1.517 0.000 0.992 18 S CB 1.666 64.037 63.200 -1.382 0.000 1.028 18 S HN 1.085 nan 8.310 nan 0.000 0.484 19 G N 1.308 109.326 108.800 -1.303 0.000 2.719 19 G HA2 0.545 4.502 3.960 -0.005 0.000 0.298 19 G HA3 0.545 4.502 3.960 -0.005 0.000 0.298 19 G C -0.770 174.168 174.900 0.062 0.000 1.411 19 G CA -0.516 44.176 45.100 -0.680 0.000 0.991 19 G HN 0.527 nan 8.290 nan 0.000 0.509 20 T N 1.562 116.310 114.554 0.322 0.000 2.930 20 T HA 0.244 4.591 4.350 -0.005 0.000 0.306 20 T C 0.538 175.408 174.700 0.283 0.000 1.045 20 T CA 0.537 62.824 62.100 0.312 0.000 1.134 20 T CB 0.547 69.559 68.868 0.240 0.000 0.961 20 T HN 0.282 nan 8.240 nan 0.000 0.545 21 I N 3.068 123.745 120.570 0.178 0.000 2.306 21 I HA 0.202 4.369 4.170 -0.005 0.000 0.288 21 I C 0.667 176.767 176.117 -0.030 0.000 1.036 21 I CA -0.530 60.777 61.300 0.012 0.000 1.221 21 I CB 1.070 39.174 38.000 0.173 0.000 1.385 21 I HN 0.590 nan 8.210 nan 0.000 0.472 22 Q N 5.267 124.987 119.800 -0.133 0.000 2.255 22 Q HA 0.161 4.499 4.340 -0.005 0.000 0.280 22 Q C 1.253 177.232 176.000 -0.036 0.000 1.068 22 Q CA 1.219 56.980 55.803 -0.069 0.000 0.911 22 Q CB 0.506 29.184 28.738 -0.100 0.000 1.157 22 Q HN 0.965 nan 8.270 nan 0.000 0.380 23 G N 2.683 111.487 108.800 0.007 0.000 2.205 23 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.261 23 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.261 23 G C 0.543 175.484 174.900 0.068 0.000 0.980 23 G CA 0.043 45.162 45.100 0.031 0.000 0.632 23 G HN 1.716 nan 8.290 nan 0.000 0.533 24 G N -1.162 107.687 108.800 0.082 0.000 2.828 24 G HA2 0.041 3.998 3.960 -0.005 0.000 0.463 24 G HA3 0.041 3.998 3.960 -0.005 0.000 0.463 24 G C -0.012 175.000 174.900 0.185 0.000 1.394 24 G CA -0.303 44.882 45.100 0.141 0.000 0.862 24 G HN 1.264 nan 8.290 nan 0.000 0.540 25 L N 0.872 122.248 121.223 0.255 0.000 2.453 25 L HA 0.317 4.655 4.340 -0.005 0.000 0.272 25 L C 0.689 177.754 176.870 0.325 0.000 1.182 25 L CA 0.056 55.061 54.840 0.276 0.000 0.858 25 L CB 0.596 42.841 42.059 0.310 0.000 1.120 25 L HN 0.550 nan 8.230 nan 0.000 0.474 26 Q N 1.610 121.527 119.800 0.196 0.000 2.423 26 Q HA 0.231 4.568 4.340 -0.005 0.000 0.278 26 Q C -1.130 174.854 176.000 -0.026 0.000 1.097 26 Q CA -0.906 55.024 55.803 0.213 0.000 0.809 26 Q CB 2.396 31.218 28.738 0.140 0.000 1.391 26 Q HN 0.448 nan 8.270 nan 0.000 0.428 27 D N 0.016 120.420 120.400 0.007 0.000 2.472 27 D HA 0.200 4.837 4.640 -0.005 0.000 0.248 27 D C 1.000 177.244 176.300 -0.093 0.000 1.174 27 D CA 2.015 55.907 54.000 -0.180 0.000 0.883 27 D CB 0.346 41.165 40.800 0.032 0.000 1.149 27 D HN 0.768 nan 8.370 nan 0.000 0.488 28 G N 2.914 111.633 108.800 -0.135 0.000 2.213 28 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.236 28 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.236 28 G C 0.322 175.211 174.900 -0.017 0.000 0.991 28 G CA 0.156 45.222 45.100 -0.056 0.000 0.629 28 G HN 0.611 nan 8.290 nan 0.000 0.517 29 L N 1.565 122.779 121.223 -0.015 0.000 2.453 29 L HA 0.587 4.924 4.340 -0.005 0.000 0.272 29 L C 0.358 177.285 176.870 0.095 0.000 1.182 29 L CA 0.416 55.298 54.840 0.070 0.000 0.858 29 L CB 0.698 42.824 42.059 0.111 0.000 1.120 29 L HN 0.357 nan 8.230 nan 0.000 0.474 30 Q N 5.062 124.951 119.800 0.149 0.000 2.333 30 Q HA 0.528 4.865 4.340 -0.005 0.000 0.268 30 Q C -1.352 174.786 176.000 0.230 0.000 1.007 30 Q CA -0.576 55.327 55.803 0.167 0.000 0.810 30 Q CB 2.062 30.871 28.738 0.118 0.000 1.264 30 Q HN 0.528 nan 8.270 nan 0.000 0.452 31 I N 1.677 122.423 120.570 0.293 0.000 2.362 31 I HA 0.280 4.448 4.170 -0.005 0.000 0.289 31 I C -0.098 176.190 176.117 0.285 0.000 0.994 31 I CA -0.189 61.277 61.300 0.277 0.000 1.158 31 I CB 1.974 40.254 38.000 0.467 0.000 1.315 31 I HN 0.382 nan 8.210 nan 0.000 0.451 32 T N 5.611 120.236 114.554 0.119 0.000 2.795 32 T HA 0.602 4.949 4.350 -0.005 0.000 0.282 32 T C -0.282 174.439 174.700 0.036 0.000 0.980 32 T CA -0.487 61.680 62.100 0.112 0.000 1.012 32 T CB 1.330 70.279 68.868 0.135 0.000 0.936 32 T HN 0.227 nan 8.240 nan 0.000 0.457 33 V N 4.908 124.857 119.914 0.058 0.000 2.407 33 V HA 0.482 4.599 4.120 -0.005 0.000 0.291 33 V C -0.105 175.864 176.094 -0.209 0.000 1.018 33 V CA -0.989 61.305 62.300 -0.011 0.000 0.842 33 V CB 1.432 33.410 31.823 0.258 0.000 0.996 33 V HN 0.807 nan 8.190 nan 0.000 0.426 34 N N 3.425 121.747 118.700 -0.630 0.000 2.354 34 N HA 0.783 5.520 4.740 -0.005 0.000 0.287 34 N C -0.221 174.749 175.510 -0.900 0.000 1.016 34 N CA 0.302 52.816 53.050 -0.894 0.000 0.871 34 N CB 2.628 40.314 38.487 -1.335 0.000 1.299 34 N HN 0.844 nan 8.380 nan 0.000 0.482 35 G N 0.886 108.918 108.800 -1.280 0.000 2.500 35 G HA2 0.396 4.353 3.960 -0.005 0.000 0.299 35 G HA3 0.396 4.353 3.960 -0.005 0.000 0.299 35 G C -1.751 172.628 174.900 -0.867 0.000 1.242 35 G CA -0.291 44.245 45.100 -0.940 0.000 0.859 35 G HN 0.387 nan 8.290 nan 0.000 0.481 36 T N 0.234 114.579 114.554 -0.348 0.000 2.921 36 T HA 0.529 4.876 4.350 -0.005 0.000 0.297 36 T C -0.477 174.254 174.700 0.052 0.000 1.013 36 T CA -0.314 61.741 62.100 -0.074 0.000 0.990 36 T CB 1.896 70.704 68.868 -0.100 0.000 1.023 36 T HN 0.542 nan 8.240 nan 0.000 0.447 37 V N 4.645 124.618 119.914 0.098 0.000 2.470 37 V HA 0.227 4.344 4.120 -0.005 0.000 0.276 37 V C 0.586 176.597 176.094 -0.138 0.000 1.040 37 V CA -0.564 61.658 62.300 -0.130 0.000 1.008 37 V CB 0.139 31.880 31.823 -0.137 0.000 0.990 37 V HN 0.702 nan 8.190 nan 0.000 0.477 38 L N 4.353 125.479 121.223 -0.161 0.000 2.461 38 L HA 0.126 4.463 4.340 -0.005 0.000 0.272 38 L C 1.680 178.448 176.870 -0.171 0.000 1.197 38 L CA 0.248 55.007 54.840 -0.134 0.000 0.836 38 L CB 0.878 42.872 42.059 -0.108 0.000 1.105 38 L HN 0.878 nan 8.230 nan 0.000 0.477 39 S N -1.050 114.571 115.700 -0.132 0.000 2.446 39 S HA 0.001 4.468 4.470 -0.005 0.000 0.225 39 S C 0.906 175.430 174.600 -0.127 0.000 1.016 39 S CA 0.296 58.411 58.200 -0.142 0.000 0.943 39 S CB 0.225 63.367 63.200 -0.097 0.000 0.786 39 S HN 0.601 nan 8.310 nan 0.000 0.508 40 S N 0.673 116.315 115.700 -0.097 0.000 2.825 40 S HA 0.400 4.867 4.470 -0.005 0.000 0.242 40 S C -0.322 174.243 174.600 -0.058 0.000 0.980 40 S CA -0.569 57.588 58.200 -0.071 0.000 1.107 40 S CB 0.883 64.051 63.200 -0.053 0.000 1.172 40 S HN 0.311 nan 8.310 nan 0.000 0.483 41 S N 1.958 117.618 115.700 -0.065 0.000 2.617 41 S HA 0.655 5.122 4.470 -0.005 0.000 0.237 41 S C 0.470 175.051 174.600 -0.033 0.000 1.142 41 S CA -0.158 58.014 58.200 -0.046 0.000 1.167 41 S CB 0.792 63.963 63.200 -0.048 0.000 1.068 41 S HN 0.931 nan 8.310 nan 0.000 0.470 42 G N 1.452 110.235 108.800 -0.028 0.000 2.525 42 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.685 42 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.685 42 G C 0.134 175.038 174.900 0.007 0.000 1.290 42 G CA -0.168 44.929 45.100 -0.005 0.000 0.915 42 G HN 0.560 nan 8.290 nan 0.000 0.548 43 T N -2.632 111.950 114.554 0.047 0.000 3.084 43 T HA 0.573 4.920 4.350 -0.005 0.000 0.270 43 T C 0.548 175.362 174.700 0.190 0.000 1.008 43 T CA 0.911 63.080 62.100 0.115 0.000 0.900 43 T CB -0.076 68.838 68.868 0.077 0.000 1.084 43 T HN 1.431 nan 8.240 nan 0.000 0.538 44 R N 0.254 120.835 120.500 0.136 0.000 2.692 44 R HA 0.696 5.033 4.340 -0.005 0.000 0.269 44 R C -1.666 174.695 176.300 0.103 0.000 1.030 44 R CA -1.221 54.902 56.100 0.039 0.000 0.882 44 R CB 0.888 31.104 30.300 -0.142 0.000 1.250 44 R HN 0.216 nan 8.270 nan 0.000 0.465 45 F N -0.865 118.980 119.950 -0.175 0.000 2.643 45 F HA 0.965 5.490 4.527 -0.004 0.000 0.314 45 F C -1.604 174.040 175.800 -0.261 0.000 1.096 45 F CA -1.123 56.767 58.000 -0.183 0.000 0.953 45 F CB 1.988 40.880 39.000 -0.179 0.000 1.345 45 F HN 0.866 nan 8.300 nan 0.000 0.468 46 A N 1.268 124.036 122.820 -0.086 0.000 2.515 46 A HA 0.771 5.088 4.320 -0.005 0.000 0.298 46 A C -1.990 175.557 177.584 -0.061 0.000 1.059 46 A CA -0.858 51.020 52.037 -0.265 0.000 0.698 46 A CB 1.730 20.605 19.000 -0.208 0.000 1.289 46 A HN 0.857 nan 8.150 nan 0.000 0.404 47 V N 2.095 121.934 119.914 -0.126 0.000 2.417 47 V HA 0.400 4.517 4.120 -0.005 0.000 0.291 47 V C -0.384 175.474 176.094 -0.394 0.000 1.024 47 V CA -0.563 61.626 62.300 -0.186 0.000 0.861 47 V CB 1.447 33.214 31.823 -0.093 0.000 0.985 47 V HN 0.930 nan 8.190 nan 0.000 0.436 48 N N 3.803 122.253 118.700 -0.417 0.000 2.354 48 N HA 0.623 5.360 4.740 -0.005 0.000 0.287 48 N C -1.480 173.722 175.510 -0.514 0.000 1.016 48 N CA -0.500 52.361 53.050 -0.315 0.000 0.871 48 N CB 1.874 40.326 38.487 -0.059 0.000 1.299 48 N HN 0.495 nan 8.380 nan 0.000 0.482 49 F N 2.237 122.113 119.950 -0.123 0.000 2.361 49 F HA 0.332 4.856 4.527 -0.006 0.000 0.364 49 F C 0.595 176.458 175.800 0.104 0.000 1.120 49 F CA -0.471 57.540 58.000 0.020 0.000 1.102 49 F CB 0.901 39.935 39.000 0.057 0.000 1.183 49 F HN 0.384 nan 8.300 nan 0.000 0.476 50 Q N 0.367 120.304 119.800 0.227 0.000 2.615 50 Q HA 0.632 4.970 4.340 -0.005 0.000 0.298 50 Q C -1.420 174.667 176.000 0.146 0.000 1.023 50 Q CA -1.235 54.662 55.803 0.157 0.000 0.768 50 Q CB 1.946 30.733 28.738 0.083 0.000 1.500 50 Q HN 0.316 nan 8.270 nan 0.000 0.441 51 T N 1.228 115.837 114.554 0.092 0.000 2.753 51 T HA 0.606 4.953 4.350 -0.005 0.000 0.297 51 T C 0.214 174.936 174.700 0.035 0.000 0.981 51 T CA 0.458 62.593 62.100 0.057 0.000 0.956 51 T CB 0.407 69.289 68.868 0.024 0.000 0.936 51 T HN 1.001 nan 8.240 nan 0.000 0.463 52 G N 2.397 111.213 108.800 0.027 0.000 2.796 52 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.226 52 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.226 52 G C -0.020 174.984 174.900 0.173 0.000 1.381 52 G CA -0.643 44.438 45.100 -0.032 0.000 0.867 52 G HN 0.507 nan 8.290 nan 0.000 0.552 53 F N 1.306 121.222 119.950 -0.057 0.000 2.776 53 F HA 0.172 4.696 4.527 -0.005 0.000 0.300 53 F C 2.782 178.541 175.800 -0.068 0.000 1.116 53 F CA 0.900 58.852 58.000 -0.080 0.000 1.375 53 F CB -0.393 38.552 39.000 -0.092 0.000 1.109 53 F HN 0.634 nan 8.300 nan 0.000 0.585 54 S N -0.180 115.589 115.700 0.115 0.000 2.387 54 S HA 0.107 4.575 4.470 -0.005 0.000 0.226 54 S C 2.089 176.695 174.600 0.011 0.000 1.026 54 S CA 1.111 59.337 58.200 0.044 0.000 0.972 54 S CB -0.567 62.637 63.200 0.007 0.000 0.814 54 S HN 0.506 nan 8.310 nan 0.000 0.477 55 G N 1.414 110.214 108.800 -0.001 0.000 2.176 55 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.253 55 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.253 55 G C 0.679 175.509 174.900 -0.117 0.000 0.979 55 G CA 0.353 45.431 45.100 -0.038 0.000 0.641 55 G HN 0.500 nan 8.290 nan 0.000 0.530 56 N N 1.001 119.636 118.700 -0.108 0.000 2.409 56 N HA 0.082 4.819 4.740 -0.005 0.000 0.179 56 N C -0.025 175.371 175.510 -0.191 0.000 1.032 56 N CA 1.007 53.958 53.050 -0.165 0.000 0.898 56 N CB 0.183 38.605 38.487 -0.108 0.000 0.971 56 N HN 0.559 nan 8.380 nan 0.000 0.441 57 D N 0.549 120.874 120.400 -0.125 0.000 2.440 57 D HA 0.321 4.959 4.640 -0.005 0.000 0.252 57 D C -0.450 175.825 176.300 -0.041 0.000 1.180 57 D CA -0.158 53.787 54.000 -0.091 0.000 0.894 57 D CB 1.619 42.392 40.800 -0.045 0.000 1.111 57 D HN -0.023 nan 8.370 nan 0.000 0.544 58 I N 1.848 122.386 120.570 -0.054 0.000 2.448 58 I HA 0.219 4.386 4.170 -0.005 0.000 0.281 58 I C 1.291 177.508 176.117 0.168 0.000 1.027 58 I CA -0.499 60.834 61.300 0.055 0.000 1.111 58 I CB 1.998 40.016 38.000 0.029 0.000 1.236 58 I HN 0.320 nan 8.210 nan 0.000 0.452 59 A N 6.406 129.381 122.820 0.259 0.000 1.933 59 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 59 A C 0.537 178.436 177.584 0.525 0.000 1.175 59 A CA 1.645 53.910 52.037 0.381 0.000 0.628 59 A CB 0.097 19.365 19.000 0.447 0.000 0.814 59 A HN 0.553 nan 8.150 nan 0.000 0.444 60 F N -0.487 119.584 119.950 0.201 0.000 2.730 60 F HA 0.499 5.022 4.527 -0.007 0.000 0.335 60 F C -1.173 174.655 175.800 0.046 0.000 1.212 60 F CA -1.883 56.102 58.000 -0.025 0.000 1.016 60 F CB 0.815 39.533 39.000 -0.470 0.000 1.290 60 F HN 0.216 nan 8.300 nan 0.000 0.495 61 H N 6.480 125.506 119.070 -0.074 0.000 2.541 61 H HA 0.484 5.037 4.556 -0.005 0.000 0.316 61 H C -1.931 173.167 175.328 -0.384 0.000 1.043 61 H CA -0.671 55.281 56.048 -0.160 0.000 1.232 61 H CB 0.950 30.826 29.762 0.191 0.000 1.406 61 H HN 0.482 nan 8.280 nan 0.000 0.469 62 F N 5.767 125.148 119.950 -0.949 0.000 2.403 62 F HA 0.344 4.867 4.527 -0.007 0.000 0.355 62 F C -1.034 174.308 175.800 -0.764 0.000 1.119 62 F CA -0.768 56.779 58.000 -0.754 0.000 1.007 62 F CB 0.736 39.378 39.000 -0.598 0.000 1.194 62 F HN 0.627 nan 8.300 nan 0.000 0.443 63 N N 7.672 125.646 118.700 -1.209 0.000 2.762 63 N HA 0.437 5.174 4.740 -0.005 0.000 0.252 63 N C -3.162 171.703 175.510 -1.075 0.000 1.269 63 N CA -2.320 50.072 53.050 -1.097 0.000 0.799 63 N CB 1.308 39.225 38.487 -0.951 0.000 1.173 63 N HN 0.128 nan 8.380 nan 0.000 0.516 64 P HA 0.182 nan 4.420 nan 0.000 0.271 64 P C -0.834 175.854 177.300 -1.021 0.000 1.220 64 P CA 0.196 62.580 63.100 -1.194 0.000 0.768 64 P CB 0.530 31.337 31.700 -1.488 0.000 0.848 65 R N 3.108 123.015 120.500 -0.988 0.000 2.409 65 R HA 0.361 4.698 4.340 -0.005 0.000 0.313 65 R C -0.613 175.275 176.300 -0.688 0.000 0.953 65 R CA -0.552 55.075 56.100 -0.788 0.000 0.849 65 R CB 0.895 30.598 30.300 -0.995 0.000 1.171 65 R HN 0.402 nan 8.270 nan 0.000 0.458 66 F N 2.414 122.244 119.950 -0.201 0.000 2.669 66 F HA 0.228 4.754 4.527 -0.002 0.000 0.353 66 F C 0.242 176.016 175.800 -0.044 0.000 1.192 66 F CA 0.003 57.953 58.000 -0.083 0.000 1.317 66 F CB 0.194 39.168 39.000 -0.044 0.000 1.652 66 F HN 0.297 nan 8.300 nan 0.000 0.608 67 E N -0.196 120.034 120.200 0.051 0.000 2.356 67 E HA 0.206 4.553 4.350 -0.005 0.000 0.275 67 E C -0.768 175.947 176.600 0.190 0.000 0.904 67 E CA -1.001 55.462 56.400 0.105 0.000 0.757 67 E CB 1.593 31.339 29.700 0.077 0.000 1.232 67 E HN 0.164 nan 8.360 nan 0.000 0.442 68 D N 1.439 121.927 120.400 0.146 0.000 2.708 68 D HA -0.247 4.391 4.640 -0.005 0.000 0.236 68 D C 0.885 177.256 176.300 0.118 0.000 1.146 68 D CA 1.613 55.683 54.000 0.117 0.000 0.662 68 D CB -1.225 39.632 40.800 0.094 0.000 1.059 68 D HN 1.002 nan 8.370 nan 0.000 0.428 69 G N -0.991 107.877 108.800 0.114 0.000 2.284 69 G HA2 0.008 3.966 3.960 -0.005 0.000 0.247 69 G HA3 0.008 3.966 3.960 -0.005 0.000 0.247 69 G C 0.667 175.640 174.900 0.122 0.000 1.012 69 G CA 0.723 45.886 45.100 0.106 0.000 0.618 69 G HN 1.673 nan 8.290 nan 0.000 0.521 70 G N -1.280 107.608 108.800 0.146 0.000 3.101 70 G HA2 0.634 4.591 3.960 -0.005 0.000 0.672 70 G HA3 0.634 4.591 3.960 -0.005 0.000 0.672 70 G C -0.658 174.333 174.900 0.153 0.000 1.331 70 G CA 0.132 45.267 45.100 0.058 0.000 0.925 70 G HN 2.169 nan 8.290 nan 0.000 0.596 71 Y N -1.519 118.690 120.300 -0.151 0.000 2.713 71 Y HA 0.787 5.335 4.550 -0.004 0.000 0.335 71 Y C -0.945 174.831 175.900 -0.207 0.000 1.222 71 Y CA -1.689 56.345 58.100 -0.110 0.000 1.061 71 Y CB 1.152 39.567 38.460 -0.075 0.000 1.314 71 Y HN 0.786 nan 8.280 nan 0.000 0.453 72 V N 2.319 122.196 119.914 -0.063 0.000 2.540 72 V HA 0.599 4.716 4.120 -0.005 0.000 0.302 72 V C -0.727 175.271 176.094 -0.160 0.000 1.035 72 V CA -0.914 61.205 62.300 -0.301 0.000 0.873 72 V CB 1.610 33.319 31.823 -0.191 0.000 0.992 72 V HN 0.712 nan 8.190 nan 0.000 0.428 73 V N 3.175 122.900 119.914 -0.316 0.000 2.427 73 V HA 0.411 4.528 4.120 -0.005 0.000 0.286 73 V C -0.171 175.806 176.094 -0.196 0.000 1.034 73 V CA -0.337 61.874 62.300 -0.148 0.000 0.893 73 V CB 1.550 33.287 31.823 -0.144 0.000 0.982 73 V HN 1.010 nan 8.190 nan 0.000 0.452 74 C N 5.144 124.452 119.300 0.013 0.000 2.379 74 C HA 0.769 5.226 4.460 -0.005 0.000 0.323 74 C C 0.252 175.354 174.990 0.186 0.000 1.262 74 C CA -0.529 58.544 59.018 0.092 0.000 1.581 74 C CB 0.804 28.702 27.740 0.264 0.000 2.221 74 C HN 0.957 nan 8.230 nan 0.000 0.497 75 N N 0.156 118.976 118.700 0.200 0.000 3.106 75 N HA 0.574 5.311 4.740 -0.005 0.000 0.253 75 N C -1.524 174.308 175.510 0.538 0.000 1.506 75 N CA -0.206 53.094 53.050 0.417 0.000 0.876 75 N CB 2.250 40.941 38.487 0.340 0.000 1.452 75 N HN 0.590 nan 8.380 nan 0.000 0.542 76 T N 0.692 115.612 114.554 0.609 0.000 2.886 76 T HA 0.487 4.834 4.350 -0.005 0.000 0.292 76 T C -0.804 174.074 174.700 0.296 0.000 1.012 76 T CA -0.524 61.859 62.100 0.472 0.000 0.982 76 T CB 1.593 70.733 68.868 0.453 0.000 1.018 76 T HN 0.369 nan 8.240 nan 0.000 0.451 77 R N 2.118 122.580 120.500 -0.064 0.000 2.437 77 R HA 0.464 4.801 4.340 -0.005 0.000 0.310 77 R C -1.074 175.098 176.300 -0.213 0.000 0.955 77 R CA -0.571 55.259 56.100 -0.450 0.000 0.851 77 R CB 0.975 30.541 30.300 -1.223 0.000 1.161 77 R HN 0.619 nan 8.270 nan 0.000 0.446 78 Q N 3.056 122.765 119.800 -0.151 0.000 2.309 78 Q HA 0.274 4.611 4.340 -0.005 0.000 0.270 78 Q C -0.761 175.178 176.000 -0.101 0.000 1.023 78 Q CA -0.882 54.872 55.803 -0.082 0.000 0.758 78 Q CB 1.819 30.549 28.738 -0.014 0.000 1.247 78 Q HN 0.654 nan 8.270 nan 0.000 0.455 79 N N 1.704 120.344 118.700 -0.099 0.000 2.740 79 N HA -0.235 4.502 4.740 -0.005 0.000 0.248 79 N C 0.614 176.056 175.510 -0.114 0.000 1.062 79 N CA 1.425 54.422 53.050 -0.087 0.000 0.704 79 N CB -1.091 37.364 38.487 -0.053 0.000 0.968 79 N HN 1.162 nan 8.380 nan 0.000 0.547 80 G N -1.682 107.008 108.800 -0.183 0.000 2.234 80 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.260 80 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.260 80 G C 0.064 174.799 174.900 -0.275 0.000 0.987 80 G CA 0.846 45.812 45.100 -0.222 0.000 0.625 80 G HN 1.433 nan 8.290 nan 0.000 0.532 81 S N -0.246 115.323 115.700 -0.219 0.000 2.442 81 S HA 0.617 5.084 4.470 -0.005 0.000 0.297 81 S C -0.134 174.372 174.600 -0.157 0.000 1.131 81 S CA -0.720 57.396 58.200 -0.141 0.000 1.092 81 S CB 1.003 64.185 63.200 -0.030 0.000 0.998 81 S HN 0.404 nan 8.310 nan 0.000 0.478 82 W N 2.368 123.672 121.300 0.007 0.000 2.190 82 W HA 0.509 5.168 4.660 -0.002 0.000 0.330 82 W C 1.213 177.759 176.519 0.045 0.000 1.299 82 W CA -0.154 57.201 57.345 0.017 0.000 1.215 82 W CB 0.628 30.084 29.460 -0.006 0.000 1.147 82 W HN 1.042 nan 8.180 nan 0.000 0.563 83 G N 2.793 111.814 108.800 0.370 0.000 2.510 83 G HA2 0.451 4.408 3.960 -0.005 0.000 0.280 83 G HA3 0.451 4.408 3.960 -0.005 0.000 0.280 83 G C -2.440 172.600 174.900 0.232 0.000 1.386 83 G CA -1.240 44.013 45.100 0.254 0.000 1.047 83 G HN 0.256 nan 8.290 nan 0.000 0.527 84 P HA 0.163 nan 4.420 nan 0.000 0.271 84 P C -0.454 176.946 177.300 0.167 0.000 1.226 84 P CA 0.101 63.285 63.100 0.139 0.000 0.765 84 P CB 0.996 32.760 31.700 0.106 0.000 0.835 85 E N 2.275 122.551 120.200 0.127 0.000 2.360 85 E HA 0.076 4.423 4.350 -0.005 0.000 0.269 85 E C -0.105 176.582 176.600 0.145 0.000 1.022 85 E CA -0.039 56.440 56.400 0.131 0.000 0.887 85 E CB 0.572 30.307 29.700 0.058 0.000 0.990 85 E HN 0.423 nan 8.360 nan 0.000 0.426 86 E N 3.297 123.619 120.200 0.204 0.000 2.035 86 E HA 0.180 4.527 4.350 -0.005 0.000 0.271 86 E C -0.610 176.075 176.600 0.142 0.000 0.953 86 E CA -0.284 56.228 56.400 0.188 0.000 0.777 86 E CB 0.936 30.809 29.700 0.289 0.000 1.104 86 E HN 0.146 nan 8.360 nan 0.000 0.408 87 R N 2.386 122.944 120.500 0.096 0.000 2.368 87 R HA 0.343 4.680 4.340 -0.005 0.000 0.302 87 R C -0.499 175.851 176.300 0.084 0.000 1.002 87 R CA -0.765 55.395 56.100 0.099 0.000 0.929 87 R CB 0.952 31.290 30.300 0.063 0.000 1.073 87 R HN 0.071 nan 8.270 nan 0.000 0.464 88 K N 0.888 121.353 120.400 0.108 0.000 2.339 88 K HA 0.142 4.459 4.320 -0.005 0.000 0.264 88 K C 0.324 177.034 176.600 0.183 0.000 0.986 88 K CA -0.296 56.053 56.287 0.104 0.000 0.866 88 K CB 1.700 34.212 32.500 0.021 0.000 1.103 88 K HN 0.607 nan 8.250 nan 0.000 0.441 89 T N -1.549 113.096 114.554 0.152 0.000 3.252 89 T HA -0.013 4.334 4.350 -0.005 0.000 0.250 89 T C 0.300 175.132 174.700 0.219 0.000 1.123 89 T CA -0.035 62.158 62.100 0.154 0.000 1.006 89 T CB -0.627 68.279 68.868 0.063 0.000 0.992 89 T HN 0.568 nan 8.240 nan 0.000 0.547 90 H N 0.912 120.078 119.070 0.161 0.000 2.640 90 H HA 0.529 5.087 4.556 0.004 0.000 0.297 90 H C -0.532 174.926 175.328 0.217 0.000 1.073 90 H CA -1.356 54.813 56.048 0.201 0.000 1.305 90 H CB 0.639 30.570 29.762 0.282 0.000 1.404 90 H HN 0.092 nan 8.280 nan 0.000 0.459 91 M N 9.044 128.843 119.600 0.332 0.000 2.080 91 M HA 0.260 4.737 4.480 -0.005 0.000 0.350 91 M C -2.270 174.051 176.300 0.034 0.000 1.143 91 M CA -2.557 52.804 55.300 0.101 0.000 1.064 91 M CB 1.098 33.728 32.600 0.049 0.000 1.429 91 M HN 0.477 nan 8.290 nan 0.000 0.418 92 P HA 0.182 nan 4.420 nan 0.000 0.261 92 P C -0.844 176.138 177.300 -0.530 0.000 1.268 92 P CA 0.311 63.113 63.100 -0.497 0.000 0.833 92 P CB -0.034 31.019 31.700 -1.078 0.000 1.231 93 F N 0.150 120.052 119.950 -0.080 0.000 2.483 93 F HA 0.495 5.019 4.527 -0.005 0.000 0.329 93 F C 0.844 176.789 175.800 0.241 0.000 1.064 93 F CA -0.658 57.395 58.000 0.087 0.000 0.986 93 F CB 1.449 40.559 39.000 0.184 0.000 1.218 93 F HN -0.334 nan 8.300 nan 0.000 0.484 94 Q N 1.464 121.510 119.800 0.410 0.000 2.340 94 Q HA 0.335 4.672 4.340 -0.005 0.000 0.268 94 Q C -1.054 174.996 176.000 0.083 0.000 1.031 94 Q CA -1.151 54.801 55.803 0.249 0.000 0.804 94 Q CB 2.604 31.422 28.738 0.132 0.000 1.286 94 Q HN 0.489 nan 8.270 nan 0.000 0.448 95 K N 0.382 120.667 120.400 -0.192 0.000 2.448 95 K HA 0.157 4.474 4.320 -0.005 0.000 0.278 95 K C 0.885 177.395 176.600 -0.149 0.000 1.009 95 K CA 0.972 57.039 56.287 -0.366 0.000 0.995 95 K CB 0.265 32.452 32.500 -0.522 0.000 0.917 95 K HN 0.964 nan 8.250 nan 0.000 0.481 96 G N 1.821 110.544 108.800 -0.127 0.000 2.176 96 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.253 96 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.253 96 G C 0.030 174.915 174.900 -0.025 0.000 0.979 96 G CA -0.140 44.917 45.100 -0.071 0.000 0.641 96 G HN 0.405 nan 8.290 nan 0.000 0.530 97 M N 1.239 120.849 119.600 0.017 0.000 2.537 97 M HA 0.447 4.924 4.480 -0.005 0.000 0.324 97 M C -2.354 174.007 176.300 0.101 0.000 1.187 97 M CA -2.548 52.785 55.300 0.055 0.000 0.993 97 M CB 1.231 33.878 32.600 0.078 0.000 1.666 97 M HN -0.042 nan 8.290 nan 0.000 0.461 98 P HA 0.358 nan 4.420 nan 0.000 0.274 98 P C -1.325 176.038 177.300 0.105 0.000 1.231 98 P CA -0.021 63.071 63.100 -0.013 0.000 0.790 98 P CB 0.267 31.925 31.700 -0.071 0.000 0.951 99 F N -1.162 118.785 119.950 -0.006 0.000 2.613 99 F HA 0.617 5.143 4.527 -0.003 0.000 0.310 99 F C -1.164 174.624 175.800 -0.020 0.000 1.085 99 F CA -1.076 56.949 58.000 0.043 0.000 0.945 99 F CB 1.579 40.725 39.000 0.244 0.000 1.298 99 F HN 0.046 nan 8.300 nan 0.000 0.455 100 D N 3.201 123.686 120.400 0.142 0.000 2.408 100 D HA 0.453 5.090 4.640 -0.005 0.000 0.243 100 D C -1.267 175.140 176.300 0.179 0.000 1.075 100 D CA -0.152 53.875 54.000 0.045 0.000 0.832 100 D CB 2.677 43.466 40.800 -0.019 0.000 1.162 100 D HN 0.563 nan 8.370 nan 0.000 0.515 101 L N 2.417 123.759 121.223 0.200 0.000 2.333 101 L HA 0.409 4.746 4.340 -0.005 0.000 0.280 101 L C -0.698 176.103 176.870 -0.115 0.000 1.004 101 L CA -0.637 54.222 54.840 0.032 0.000 0.820 101 L CB 2.056 44.210 42.059 0.158 0.000 1.247 101 L HN 0.391 nan 8.230 nan 0.000 0.416 102 C N 4.503 123.641 119.300 -0.270 0.000 2.369 102 C HA 0.627 5.084 4.460 -0.005 0.000 0.322 102 C C -0.705 174.109 174.990 -0.293 0.000 1.258 102 C CA -0.660 58.270 59.018 -0.146 0.000 1.487 102 C CB 0.293 28.011 27.740 -0.036 0.000 2.165 102 C HN 0.607 nan 8.230 nan 0.000 0.483 103 F N 5.976 126.000 119.950 0.124 0.000 2.449 103 F HA 0.581 5.105 4.527 -0.004 0.000 0.342 103 F C -0.083 175.786 175.800 0.116 0.000 1.127 103 F CA -0.703 57.391 58.000 0.157 0.000 0.975 103 F CB 1.470 40.615 39.000 0.242 0.000 1.146 103 F HN 0.426 nan 8.300 nan 0.000 0.444 104 L N 5.052 126.407 121.223 0.221 0.000 2.296 104 L HA 0.682 5.019 4.340 -0.005 0.000 0.286 104 L C -0.976 175.880 176.870 -0.024 0.000 1.023 104 L CA -0.560 54.329 54.840 0.082 0.000 0.812 104 L CB 1.288 43.358 42.059 0.019 0.000 1.223 104 L HN 0.354 nan 8.230 nan 0.000 0.421 105 V N 5.658 125.480 119.914 -0.154 0.000 2.461 105 V HA 0.461 4.578 4.120 -0.005 0.000 0.275 105 V C 0.134 175.982 176.094 -0.411 0.000 1.047 105 V CA -0.494 61.530 62.300 -0.460 0.000 0.955 105 V CB 0.857 32.327 31.823 -0.588 0.000 0.988 105 V HN 0.790 nan 8.190 nan 0.000 0.471 106 Q N 2.233 121.779 119.800 -0.424 0.000 2.495 106 Q HA 0.485 4.822 4.340 -0.005 0.000 0.283 106 Q C 1.136 177.010 176.000 -0.210 0.000 1.097 106 Q CA -0.713 54.923 55.803 -0.279 0.000 0.836 106 Q CB 1.849 30.465 28.738 -0.203 0.000 1.426 106 Q HN 0.605 nan 8.270 nan 0.000 0.459 107 S N 0.151 115.824 115.700 -0.045 0.000 2.383 107 S HA -0.109 4.358 4.470 -0.005 0.000 0.229 107 S C 1.469 176.249 174.600 0.301 0.000 1.030 107 S CA 1.811 60.112 58.200 0.168 0.000 1.002 107 S CB 0.076 63.358 63.200 0.136 0.000 0.829 107 S HN 0.514 nan 8.310 nan 0.000 0.467 108 S N 0.575 116.354 115.700 0.132 0.000 2.497 108 S HA 0.125 4.592 4.470 -0.005 0.000 0.218 108 S C 0.117 174.581 174.600 -0.227 0.000 1.023 108 S CA -0.130 58.157 58.200 0.146 0.000 0.913 108 S CB 0.185 63.484 63.200 0.165 0.000 0.800 108 S HN 0.749 nan 8.310 nan 0.000 0.505 109 D N -0.517 119.478 120.400 -0.676 0.000 2.653 109 D HA 0.264 4.901 4.640 -0.005 0.000 0.258 109 D C -1.394 174.385 176.300 -0.868 0.000 1.252 109 D CA -0.669 52.709 54.000 -1.037 0.000 0.777 109 D CB 0.246 40.402 40.800 -1.074 0.000 1.339 109 D HN 0.013 nan 8.370 nan 0.000 0.422 110 F N 0.223 119.800 119.950 -0.621 0.000 2.385 110 F HA 0.362 4.885 4.527 -0.006 0.000 0.336 110 F C 1.148 176.808 175.800 -0.232 0.000 1.100 110 F CA -0.313 57.510 58.000 -0.295 0.000 1.116 110 F CB 1.342 40.213 39.000 -0.215 0.000 1.166 110 F HN -0.182 nan 8.300 nan 0.000 0.511 111 K N 2.653 123.087 120.400 0.056 0.000 2.182 111 K HA 0.621 4.938 4.320 -0.005 0.000 0.262 111 K C -1.218 175.429 176.600 0.079 0.000 0.957 111 K CA -0.696 55.600 56.287 0.016 0.000 0.842 111 K CB 2.450 34.927 32.500 -0.038 0.000 1.099 111 K HN 0.329 nan 8.250 nan 0.000 0.438 112 V N 4.497 124.428 119.914 0.028 0.000 2.407 112 V HA 0.397 4.514 4.120 -0.005 0.000 0.291 112 V C -0.195 175.850 176.094 -0.081 0.000 1.018 112 V CA -0.699 61.530 62.300 -0.118 0.000 0.842 112 V CB 1.463 33.214 31.823 -0.121 0.000 0.996 112 V HN 0.701 nan 8.190 nan 0.000 0.426 113 M N 4.583 124.087 119.600 -0.159 0.000 2.300 113 M HA 0.620 5.097 4.480 -0.005 0.000 0.348 113 M C -0.991 175.218 176.300 -0.152 0.000 1.151 113 M CA -0.732 54.514 55.300 -0.090 0.000 1.046 113 M CB 2.162 34.723 32.600 -0.064 0.000 1.647 113 M HN 0.360 nan 8.290 nan 0.000 0.451 114 V N 3.863 123.692 119.914 -0.142 0.000 2.444 114 V HA 0.282 4.399 4.120 -0.005 0.000 0.294 114 V C -0.075 175.920 176.094 -0.165 0.000 1.022 114 V CA -0.810 61.346 62.300 -0.240 0.000 0.850 114 V CB 1.470 32.938 31.823 -0.592 0.000 0.992 114 V HN 0.994 nan 8.190 nan 0.000 0.426 115 N N 4.206 122.854 118.700 -0.086 0.000 2.725 115 N HA -0.213 4.524 4.740 -0.005 0.000 0.251 115 N C 1.148 176.635 175.510 -0.037 0.000 1.031 115 N CA 1.496 54.518 53.050 -0.046 0.000 0.720 115 N CB -1.065 37.387 38.487 -0.058 0.000 0.930 115 N HN 1.536 nan 8.380 nan 0.000 0.543 116 G N -1.870 106.912 108.800 -0.030 0.000 2.179 116 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.260 116 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.260 116 G C -0.113 174.781 174.900 -0.011 0.000 0.977 116 G CA 0.441 45.532 45.100 -0.015 0.000 0.641 116 G HN 0.425 nan 8.290 nan 0.000 0.533 117 I N 0.718 121.278 120.570 -0.017 0.000 2.466 117 I HA 0.441 4.608 4.170 -0.005 0.000 0.289 117 I C 0.322 176.454 176.117 0.026 0.000 1.026 117 I CA -1.568 59.736 61.300 0.008 0.000 1.078 117 I CB 1.445 39.455 38.000 0.017 0.000 1.249 117 I HN 0.092 nan 8.210 nan 0.000 0.429 118 L N 6.119 127.365 121.223 0.037 0.000 2.559 118 L HA -0.036 4.301 4.340 -0.005 0.000 0.274 118 L C 0.156 177.098 176.870 0.120 0.000 1.205 118 L CA 0.984 55.855 54.840 0.051 0.000 0.907 118 L CB -0.097 41.979 42.059 0.027 0.000 1.153 118 L HN 0.568 nan 8.230 nan 0.000 0.490 119 F N 6.346 126.262 119.950 -0.057 0.000 2.482 119 F HA 0.396 4.918 4.527 -0.007 0.000 0.278 119 F C 0.273 176.075 175.800 0.003 0.000 0.969 119 F CA 0.923 58.882 58.000 -0.068 0.000 1.223 119 F CB 0.254 39.176 39.000 -0.131 0.000 1.140 119 F HN 0.302 nan 8.300 nan 0.000 0.672 120 V N 0.156 119.937 119.914 -0.222 0.000 3.159 120 V HA 0.507 4.624 4.120 -0.005 0.000 0.308 120 V C -1.389 174.676 176.094 -0.048 0.000 1.190 120 V CA -0.790 61.361 62.300 -0.248 0.000 1.037 120 V CB 1.257 32.874 31.823 -0.343 0.000 1.060 120 V HN 0.514 nan 8.190 nan 0.000 0.437 121 Q N 1.594 121.364 119.800 -0.050 0.000 2.348 121 Q HA 0.698 5.035 4.340 -0.005 0.000 0.271 121 Q C -2.023 173.951 176.000 -0.043 0.000 1.067 121 Q CA -0.799 54.946 55.803 -0.097 0.000 0.839 121 Q CB 2.701 31.295 28.738 -0.240 0.000 1.354 121 Q HN 0.952 nan 8.270 nan 0.000 0.447 122 Y N 1.780 121.889 120.300 -0.318 0.000 2.327 122 Y HA 0.426 4.972 4.550 -0.008 0.000 0.325 122 Y C -1.712 173.982 175.900 -0.343 0.000 0.999 122 Y CA -1.286 56.633 58.100 -0.301 0.000 1.195 122 Y CB 1.077 39.136 38.460 -0.669 0.000 1.132 122 Y HN 0.701 nan 8.280 nan 0.000 0.455 123 F N 5.125 124.764 119.950 -0.519 0.000 2.529 123 F HA 0.146 4.667 4.527 -0.009 0.000 0.365 123 F C 0.887 176.458 175.800 -0.381 0.000 1.102 123 F CA 0.117 57.870 58.000 -0.412 0.000 1.271 123 F CB 0.373 39.213 39.000 -0.267 0.000 1.120 123 F HN 0.439 nan 8.300 nan 0.000 0.579 124 H N 4.192 123.322 119.070 0.101 0.000 2.964 124 H HA 0.102 4.656 4.556 -0.003 0.000 0.328 124 H C 0.848 176.256 175.328 0.133 0.000 1.030 124 H CA 0.540 56.695 56.048 0.179 0.000 1.445 124 H CB 0.692 30.575 29.762 0.201 0.000 1.449 124 H HN 0.643 nan 8.280 nan 0.000 0.581 125 R N 1.855 122.535 120.500 0.300 0.000 2.250 125 R HA 0.121 4.458 4.340 -0.005 0.000 0.194 125 R C 0.443 176.853 176.300 0.183 0.000 0.927 125 R CA 0.283 56.504 56.100 0.201 0.000 1.052 125 R CB 0.786 31.210 30.300 0.206 0.000 1.055 125 R HN 0.405 nan 8.270 nan 0.000 0.537 126 V N -0.805 119.239 119.914 0.217 0.000 2.960 126 V HA 0.586 4.703 4.120 -0.005 0.000 0.315 126 V C -2.818 173.307 176.094 0.051 0.000 1.087 126 V CA -3.100 59.269 62.300 0.115 0.000 0.982 126 V CB 2.034 33.917 31.823 0.099 0.000 1.039 126 V HN -0.143 nan 8.190 nan 0.000 0.437 127 P HA 0.215 nan 4.420 nan 0.000 0.268 127 P C 0.323 177.425 177.300 -0.331 0.000 1.204 127 P CA -0.059 62.889 63.100 -0.254 0.000 0.768 127 P CB 0.101 31.603 31.700 -0.330 0.000 0.842 128 F N 1.821 121.594 119.950 -0.295 0.000 2.451 128 F HA -0.089 4.435 4.527 -0.005 0.000 0.299 128 F C 1.901 177.654 175.800 -0.078 0.000 1.101 128 F CA 0.868 58.724 58.000 -0.240 0.000 1.436 128 F CB -1.694 36.982 39.000 -0.540 0.000 1.074 128 F HN 0.446 nan 8.300 nan 0.000 0.553 129 H N -0.871 117.947 119.070 -0.420 0.000 2.521 129 H HA 0.151 4.704 4.556 -0.005 0.000 0.286 129 H C 1.664 176.972 175.328 -0.033 0.000 1.034 129 H CA 0.823 56.763 56.048 -0.180 0.000 1.278 129 H CB -0.428 29.157 29.762 -0.296 0.000 1.386 129 H HN 0.082 nan 8.280 nan 0.000 0.567 130 R N 1.010 121.275 120.500 -0.391 0.000 2.285 130 R HA 0.064 4.401 4.340 -0.005 0.000 0.213 130 R C -0.082 176.227 176.300 0.016 0.000 1.068 130 R CA 0.297 56.283 56.100 -0.190 0.000 1.004 130 R CB -0.074 30.102 30.300 -0.207 0.000 0.873 130 R HN 0.254 nan 8.270 nan 0.000 0.467 131 V N 3.528 123.512 119.914 0.116 0.000 2.432 131 V HA -0.005 4.112 4.120 -0.005 0.000 0.271 131 V C 0.539 176.757 176.094 0.206 0.000 1.046 131 V CA 0.011 62.442 62.300 0.218 0.000 0.945 131 V CB 1.337 33.381 31.823 0.368 0.000 0.992 131 V HN 0.280 nan 8.190 nan 0.000 0.471 132 D N 1.429 121.935 120.400 0.177 0.000 2.527 132 D HA 0.147 4.784 4.640 -0.005 0.000 0.224 132 D C 0.214 176.628 176.300 0.190 0.000 1.217 132 D CA -0.080 54.014 54.000 0.156 0.000 0.819 132 D CB 0.715 41.566 40.800 0.086 0.000 1.061 132 D HN 0.452 nan 8.370 nan 0.000 0.515 133 T N 0.684 115.376 114.554 0.230 0.000 2.993 133 T HA 0.433 4.780 4.350 -0.005 0.000 0.312 133 T C -1.107 173.701 174.700 0.179 0.000 1.115 133 T CA -0.655 61.583 62.100 0.229 0.000 1.027 133 T CB 2.134 71.154 68.868 0.252 0.000 1.116 133 T HN 0.167 nan 8.240 nan 0.000 0.464 134 I N 2.084 122.729 120.570 0.125 0.000 2.377 134 I HA 0.723 4.890 4.170 -0.005 0.000 0.293 134 I C -0.432 175.607 176.117 -0.129 0.000 0.987 134 I CA -0.120 61.132 61.300 -0.080 0.000 1.185 134 I CB 1.175 39.165 38.000 -0.018 0.000 1.341 134 I HN 0.555 nan 8.210 nan 0.000 0.455 135 S N 5.323 120.907 115.700 -0.194 0.000 2.536 135 S HA 0.788 5.255 4.470 -0.005 0.000 0.298 135 S C -1.214 173.349 174.600 -0.061 0.000 1.083 135 S CA -0.502 57.610 58.200 -0.147 0.000 0.995 135 S CB 1.779 64.888 63.200 -0.152 0.000 1.058 135 S HN 0.433 nan 8.310 nan 0.000 0.488 136 V N 4.267 124.212 119.914 0.052 0.000 2.623 136 V HA 0.528 4.645 4.120 -0.005 0.000 0.304 136 V C -0.767 175.365 176.094 0.064 0.000 1.054 136 V CA -0.846 61.493 62.300 0.066 0.000 0.882 136 V CB 1.567 33.445 31.823 0.090 0.000 1.002 136 V HN 0.972 nan 8.190 nan 0.000 0.424 137 N N 2.046 120.783 118.700 0.063 0.000 2.380 137 N HA 0.889 5.626 4.740 -0.005 0.000 0.290 137 N C 0.260 175.819 175.510 0.082 0.000 1.236 137 N CA -0.065 53.018 53.050 0.055 0.000 0.780 137 N CB 2.348 40.861 38.487 0.044 0.000 1.438 137 N HN 1.111 nan 8.380 nan 0.000 0.491 138 G N -0.198 108.635 108.800 0.056 0.000 2.484 138 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.225 138 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.225 138 G C -0.578 174.350 174.900 0.047 0.000 1.250 138 G CA -0.476 44.663 45.100 0.064 0.000 0.926 138 G HN 0.469 nan 8.290 nan 0.000 0.581 139 S N 1.141 116.887 115.700 0.076 0.000 3.456 139 S HA 0.463 4.930 4.470 -0.005 0.000 0.229 139 S C 0.320 174.857 174.600 -0.106 0.000 1.416 139 S CA 0.495 58.697 58.200 0.004 0.000 1.197 139 S CB -0.927 62.294 63.200 0.035 0.000 1.201 139 S HN 1.744 nan 8.310 nan 0.000 0.479 140 V N -0.866 118.967 119.914 -0.136 0.000 3.114 140 V HA 0.630 4.747 4.120 -0.005 0.000 0.308 140 V C -0.953 175.068 176.094 -0.123 0.000 1.168 140 V CA -1.174 60.995 62.300 -0.217 0.000 1.015 140 V CB 2.062 33.643 31.823 -0.403 0.000 1.050 140 V HN 0.271 nan 8.190 nan 0.000 0.433 141 Q N 1.634 121.364 119.800 -0.117 0.000 2.337 141 Q HA 0.738 5.075 4.340 -0.005 0.000 0.266 141 Q C -1.807 174.104 176.000 -0.149 0.000 1.023 141 Q CA -0.798 54.939 55.803 -0.110 0.000 0.829 141 Q CB 2.188 30.866 28.738 -0.099 0.000 1.306 141 Q HN 0.870 nan 8.270 nan 0.000 0.449 142 L N 2.440 123.569 121.223 -0.156 0.000 2.309 142 L HA 0.370 4.707 4.340 -0.005 0.000 0.282 142 L C 0.556 177.307 176.870 -0.197 0.000 1.036 142 L CA -0.320 54.392 54.840 -0.214 0.000 0.806 142 L CB 1.851 43.771 42.059 -0.232 0.000 1.220 142 L HN 0.770 nan 8.230 nan 0.000 0.429 143 S N 1.301 116.854 115.700 -0.245 0.000 2.398 143 S HA 0.119 4.586 4.470 -0.005 0.000 0.220 143 S C -0.509 174.082 174.600 -0.016 0.000 1.046 143 S CA 0.528 58.648 58.200 -0.133 0.000 0.953 143 S CB 0.287 63.401 63.200 -0.143 0.000 0.856 143 S HN 0.618 nan 8.310 nan 0.000 0.506 144 Y N -0.953 119.250 120.300 -0.161 0.000 2.592 144 Y HA 0.723 5.271 4.550 -0.004 0.000 0.334 144 Y C -1.789 174.027 175.900 -0.139 0.000 1.136 144 Y CA -1.615 56.409 58.100 -0.127 0.000 1.042 144 Y CB 0.591 38.997 38.460 -0.090 0.000 1.325 144 Y HN -0.085 nan 8.280 nan 0.000 0.457 145 I N 3.576 124.195 120.570 0.083 0.000 2.418 145 I HA 0.607 4.774 4.170 -0.005 0.000 0.287 145 I C -0.625 175.468 176.117 -0.040 0.000 1.008 145 I CA -0.615 60.670 61.300 -0.024 0.000 1.104 145 I CB 2.049 40.011 38.000 -0.064 0.000 1.264 145 I HN 0.825 nan 8.210 nan 0.000 0.438 146 S N 5.096 120.710 115.700 -0.144 0.000 2.634 146 S HA 0.794 5.261 4.470 -0.005 0.000 0.296 146 S C -0.989 173.342 174.600 -0.448 0.000 1.104 146 S CA -0.720 57.368 58.200 -0.186 0.000 0.920 146 S CB 1.911 65.150 63.200 0.065 0.000 1.111 146 S HN 0.293 nan 8.310 nan 0.000 0.493 147 F N 0.739 120.786 119.950 0.162 0.000 2.556 147 F HA 0.676 5.201 4.527 -0.004 0.000 0.314 147 F C 0.386 176.252 175.800 0.109 0.000 1.106 147 F CA -0.433 57.661 58.000 0.157 0.000 0.911 147 F CB 1.807 40.898 39.000 0.152 0.000 1.190 147 F HN 0.963 nan 8.300 nan 0.000 0.448 148 Q N 0.000 119.960 119.800 0.267 0.000 2.315 148 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 148 Q CA 0.000 55.903 55.803 0.166 0.000 1.022 148 Q CB 0.000 28.826 28.738 0.146 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481