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 2aq6_1_B DATA FIRST_RESID 5 DATA SEQUENCE VFDDKLLAVI SGNSIGVLAT IKHDGRPQLS NVQYHFDPRK LLIQVSIAEP DATA SEQUENCE RAKTRNLRRD PRASILVDAD DGWSYAVAEG TAQLTPPAAA PDDDTVEALI DATA SEQUENCE ALYRNIAGEH SDWDDYRQAM VTDRRVLLTL PISHVYGLPP GMR 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 175.949 176.094 -0.241 0.000 1.182 5 V CA 0.000 62.089 62.300 -0.352 0.000 1.235 5 V CB 0.000 31.740 31.823 -0.138 0.000 1.184 6 F N 1.604 121.584 119.950 0.051 0.000 2.377 6 F HA 0.563 5.090 4.527 0.001 0.000 0.328 6 F C 0.724 176.542 175.800 0.028 0.000 1.094 6 F CA -1.131 56.897 58.000 0.046 0.000 1.093 6 F CB 0.641 39.666 39.000 0.043 0.000 1.214 6 F HN 0.569 nan 8.300 nan 0.000 0.518 7 D N 1.672 122.205 120.400 0.222 0.000 2.358 7 D HA -0.005 4.635 4.640 0.001 0.000 0.258 7 D C 0.774 177.131 176.300 0.094 0.000 1.223 7 D CA 0.159 54.225 54.000 0.110 0.000 0.886 7 D CB 0.495 41.331 40.800 0.059 0.000 1.120 7 D HN 0.393 nan 8.370 nan 0.000 0.482 8 D N 3.417 123.867 120.400 0.084 0.000 2.190 8 D HA -0.166 4.474 4.640 0.001 0.000 0.200 8 D C 1.571 177.900 176.300 0.048 0.000 0.992 8 D CA 1.067 55.113 54.000 0.077 0.000 0.854 8 D CB 0.263 41.101 40.800 0.063 0.000 0.936 8 D HN 0.549 nan 8.370 nan 0.000 0.462 9 K N -0.018 120.398 120.400 0.027 0.000 2.097 9 K HA -0.045 4.275 4.320 0.001 0.000 0.206 9 K C 2.245 178.832 176.600 -0.020 0.000 1.049 9 K CA 0.547 56.837 56.287 0.006 0.000 0.933 9 K CB -0.010 32.489 32.500 -0.001 0.000 0.717 9 K HN 0.196 nan 8.250 nan 0.000 0.442 10 L N 0.701 121.901 121.223 -0.038 0.000 2.131 10 L HA -0.102 4.239 4.340 0.001 0.000 0.206 10 L C 2.236 179.033 176.870 -0.121 0.000 1.087 10 L CA 0.732 55.511 54.840 -0.102 0.000 0.767 10 L CB -0.306 41.672 42.059 -0.135 0.000 0.917 10 L HN 0.153 nan 8.230 nan 0.000 0.441 11 L N -0.290 120.898 121.223 -0.059 0.000 2.141 11 L HA -0.164 4.177 4.340 0.001 0.000 0.209 11 L C 2.851 179.725 176.870 0.005 0.000 1.094 11 L CA 0.974 55.786 54.840 -0.048 0.000 0.763 11 L CB -0.718 41.420 42.059 0.133 0.000 0.908 11 L HN 0.237 nan 8.230 nan 0.000 0.437 12 A N -0.243 122.595 122.820 0.031 0.000 1.933 12 A HA -0.130 4.190 4.320 0.001 0.000 0.218 12 A C 2.348 179.943 177.584 0.018 0.000 1.175 12 A CA 1.527 53.594 52.037 0.051 0.000 0.628 12 A CB -0.677 18.346 19.000 0.038 0.000 0.814 12 A HN 0.190 nan 8.150 nan 0.000 0.444 13 V N 0.295 120.190 119.914 -0.031 0.000 2.295 13 V HA -0.274 3.846 4.120 0.001 0.000 0.246 13 V C 2.411 178.476 176.094 -0.049 0.000 1.049 13 V CA 2.095 64.371 62.300 -0.038 0.000 1.024 13 V CB -0.654 31.129 31.823 -0.067 0.000 0.648 13 V HN 0.591 nan 8.190 nan 0.000 0.447 14 I N -0.058 120.414 120.570 -0.162 0.000 2.286 14 I HA -0.224 3.947 4.170 0.001 0.000 0.248 14 I C 2.650 178.764 176.117 -0.005 0.000 1.115 14 I CA 1.791 62.938 61.300 -0.256 0.000 1.392 14 I CB -0.447 37.072 38.000 -0.801 0.000 1.065 14 I HN 0.320 nan 8.210 nan 0.000 0.418 15 S N 0.720 116.480 115.700 0.100 0.000 2.423 15 S HA -0.067 4.403 4.470 0.001 0.000 0.231 15 S C 1.874 176.573 174.600 0.164 0.000 1.014 15 S CA 1.315 59.698 58.200 0.306 0.000 0.965 15 S CB -0.385 63.005 63.200 0.316 0.000 0.785 15 S HN 0.543 nan 8.310 nan 0.000 0.495 16 G N 0.717 109.576 108.800 0.098 0.000 3.181 16 G HA2 0.254 4.214 3.960 0.001 0.000 0.219 16 G HA3 0.254 4.214 3.960 0.001 0.000 0.219 16 G C 0.183 175.107 174.900 0.041 0.000 1.182 16 G CA -0.438 44.697 45.100 0.058 0.000 0.791 16 G HN 0.564 nan 8.290 nan 0.000 0.537 17 N N -1.737 117.001 118.700 0.064 0.000 2.697 17 N HA 0.408 5.148 4.740 0.001 0.000 0.272 17 N C 0.671 176.094 175.510 -0.144 0.000 1.381 17 N CA -0.136 52.926 53.050 0.021 0.000 0.797 17 N CB 1.491 40.038 38.487 0.101 0.000 1.523 17 N HN -0.043 nan 8.380 nan 0.000 0.518 18 S N -0.437 115.070 115.700 -0.322 0.000 2.817 18 S HA 0.269 4.740 4.470 0.001 0.000 0.262 18 S C -0.002 174.153 174.600 -0.743 0.000 1.051 18 S CA -0.577 57.176 58.200 -0.745 0.000 1.185 18 S CB -0.444 62.533 63.200 -0.372 0.000 1.152 18 S HN 0.526 nan 8.310 nan 0.000 0.653 19 I N -2.227 118.209 120.570 -0.224 0.000 2.828 19 I HA 0.985 5.155 4.170 0.001 0.000 0.302 19 I C -0.198 176.093 176.117 0.290 0.000 1.101 19 I CA -1.030 60.308 61.300 0.063 0.000 1.031 19 I CB 1.788 39.794 38.000 0.010 0.000 1.231 19 I HN 0.124 nan 8.210 nan 0.000 0.427 20 G N 2.717 111.665 108.800 0.245 0.000 2.606 20 G HA2 0.539 4.500 3.960 0.001 0.000 0.300 20 G HA3 0.539 4.500 3.960 0.001 0.000 0.300 20 G C -1.839 173.091 174.900 0.050 0.000 1.360 20 G CA -0.675 44.497 45.100 0.119 0.000 0.783 20 G HN 0.514 nan 8.290 nan 0.000 0.484 21 V N 0.941 120.853 119.914 -0.003 0.000 2.364 21 V HA 0.439 4.559 4.120 0.001 0.000 0.272 21 V C -0.065 176.016 176.094 -0.021 0.000 1.036 21 V CA -0.521 61.773 62.300 -0.009 0.000 0.880 21 V CB 0.916 32.724 31.823 -0.024 0.000 0.991 21 V HN 0.667 nan 8.190 nan 0.000 0.460 22 L N 5.604 126.826 121.223 -0.003 0.000 2.326 22 L HA 0.797 5.137 4.340 0.001 0.000 0.278 22 L C 0.264 177.133 176.870 -0.001 0.000 1.092 22 L CA 0.200 55.036 54.840 -0.006 0.000 0.810 22 L CB 1.124 43.191 42.059 0.014 0.000 1.153 22 L HN 0.707 nan 8.230 nan 0.000 0.439 23 A N 3.384 126.202 122.820 -0.002 0.000 2.332 23 A HA 0.730 5.051 4.320 0.001 0.000 0.300 23 A C -0.252 177.340 177.584 0.014 0.000 1.153 23 A CA 0.009 52.051 52.037 0.008 0.000 0.764 23 A CB 0.848 19.855 19.000 0.012 0.000 1.174 23 A HN 0.827 nan 8.150 nan 0.000 0.467 24 T N -0.537 114.027 114.554 0.017 0.000 2.927 24 T HA 0.787 5.138 4.350 0.001 0.000 0.286 24 T C -0.290 174.422 174.700 0.020 0.000 1.040 24 T CA -0.691 61.420 62.100 0.020 0.000 1.010 24 T CB 0.946 69.828 68.868 0.022 0.000 1.177 24 T HN 0.408 nan 8.240 nan 0.000 0.546 25 I N 1.464 122.045 120.570 0.020 0.000 2.339 25 I HA 0.376 4.546 4.170 0.001 0.000 0.290 25 I C 0.518 176.647 176.117 0.021 0.000 0.994 25 I CA -0.953 60.356 61.300 0.016 0.000 1.191 25 I CB 1.415 39.420 38.000 0.008 0.000 1.343 25 I HN 0.528 nan 8.210 nan 0.000 0.458 26 K N 3.580 123.996 120.400 0.026 0.000 2.102 26 K HA 0.152 4.472 4.320 0.001 0.000 0.244 26 K C 1.298 177.930 176.600 0.052 0.000 1.021 26 K CA -0.636 55.681 56.287 0.049 0.000 0.913 26 K CB 0.744 33.276 32.500 0.053 0.000 1.062 26 K HN 0.560 nan 8.250 nan 0.000 0.485 27 H N 2.197 121.273 119.070 0.009 0.000 2.353 27 H HA -0.173 4.383 4.556 0.001 0.000 0.298 27 H C 0.807 176.139 175.328 0.007 0.000 1.103 27 H CA 2.459 58.512 56.048 0.008 0.000 1.293 27 H CB 0.199 29.965 29.762 0.007 0.000 1.372 27 H HN 0.718 nan 8.280 nan 0.000 0.501 28 D N -1.221 119.225 120.400 0.076 0.000 2.363 28 D HA 0.071 4.712 4.640 0.001 0.000 0.226 28 D C 1.602 177.879 176.300 -0.038 0.000 1.020 28 D CA 0.989 55.005 54.000 0.027 0.000 0.892 28 D CB -0.470 40.386 40.800 0.094 0.000 0.900 28 D HN 0.594 nan 8.370 nan 0.000 0.531 29 G N -0.144 108.624 108.800 -0.052 0.000 2.213 29 G HA2 -0.304 3.657 3.960 0.001 0.000 0.236 29 G HA3 -0.304 3.657 3.960 0.001 0.000 0.236 29 G C 0.402 175.296 174.900 -0.011 0.000 0.991 29 G CA -0.106 44.970 45.100 -0.040 0.000 0.629 29 G HN 0.458 nan 8.290 nan 0.000 0.517 30 R N 1.150 121.652 120.500 0.004 0.000 2.582 30 R HA 0.456 4.797 4.340 0.001 0.000 0.271 30 R C -2.436 173.873 176.300 0.014 0.000 1.078 30 R CA -1.369 54.738 56.100 0.011 0.000 1.127 30 R CB 0.505 30.815 30.300 0.017 0.000 1.038 30 R HN 0.145 nan 8.270 nan 0.000 0.500 31 P HA 0.077 nan 4.420 nan 0.000 0.277 31 P C -1.357 175.954 177.300 0.018 0.000 1.240 31 P CA -0.515 62.595 63.100 0.017 0.000 0.798 31 P CB 0.933 32.644 31.700 0.018 0.000 0.979 32 Q N 2.151 121.962 119.800 0.019 0.000 2.322 32 Q HA 0.498 4.838 4.340 0.001 0.000 0.265 32 Q C -1.630 174.379 176.000 0.015 0.000 0.985 32 Q CA -0.181 55.633 55.803 0.018 0.000 0.849 32 Q CB 0.384 29.135 28.738 0.022 0.000 1.274 32 Q HN 0.323 nan 8.270 nan 0.000 0.449 33 L N 2.651 123.882 121.223 0.013 0.000 2.334 33 L HA 0.845 5.186 4.340 0.001 0.000 0.273 33 L C -0.441 176.436 176.870 0.011 0.000 1.013 33 L CA -0.845 54.000 54.840 0.010 0.000 0.816 33 L CB 1.998 44.060 42.059 0.005 0.000 1.278 33 L HN 0.903 nan 8.230 nan 0.000 0.431 34 S N 0.408 116.115 115.700 0.012 0.000 2.567 34 S HA 0.369 4.839 4.470 0.001 0.000 0.270 34 S C -1.329 173.283 174.600 0.019 0.000 1.152 34 S CA -1.084 57.126 58.200 0.016 0.000 0.835 34 S CB 1.465 64.678 63.200 0.022 0.000 1.115 34 S HN 0.647 nan 8.310 nan 0.000 0.459 35 N N 0.457 119.170 118.700 0.022 0.000 2.434 35 N HA 0.612 5.352 4.740 0.001 0.000 0.272 35 N C -0.547 174.989 175.510 0.042 0.000 1.040 35 N CA -0.538 52.529 53.050 0.028 0.000 0.956 35 N CB 1.481 39.980 38.487 0.020 0.000 1.108 35 N HN 0.695 nan 8.380 nan 0.000 0.481 36 V N -0.092 119.861 119.914 0.065 0.000 3.130 36 V HA 0.471 4.592 4.120 0.001 0.000 0.310 36 V C -0.784 175.375 176.094 0.108 0.000 1.158 36 V CA -1.035 61.314 62.300 0.082 0.000 1.029 36 V CB 2.024 33.902 31.823 0.091 0.000 1.057 36 V HN 0.520 nan 8.190 nan 0.000 0.436 37 Q N 1.486 121.335 119.800 0.083 0.000 2.235 37 Q HA 0.631 4.971 4.340 0.001 0.000 0.250 37 Q C -1.358 174.709 176.000 0.112 0.000 0.909 37 Q CA -0.439 55.380 55.803 0.028 0.000 0.910 37 Q CB 1.983 30.714 28.738 -0.011 0.000 1.223 37 Q HN 0.905 nan 8.270 nan 0.000 0.432 38 Y N -2.093 118.235 120.300 0.046 0.000 2.644 38 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 38 Y C -1.274 174.704 175.900 0.129 0.000 1.119 38 Y CA -1.259 56.887 58.100 0.076 0.000 1.060 38 Y CB 1.468 39.952 38.460 0.040 0.000 1.294 38 Y HN 0.616 nan 8.280 nan 0.000 0.472 39 H N 2.261 121.520 119.070 0.314 0.000 2.529 39 H HA 0.415 4.972 4.556 0.001 0.000 0.348 39 H C -2.238 173.353 175.328 0.438 0.000 1.079 39 H CA -1.006 55.187 56.048 0.242 0.000 1.198 39 H CB 1.843 31.682 29.762 0.128 0.000 1.521 39 H HN 0.852 nan 8.280 nan 0.000 0.514 40 F N 5.467 125.177 119.950 -0.399 0.000 2.449 40 F HA 0.176 4.703 4.527 0.001 0.000 0.342 40 F C -0.722 174.769 175.800 -0.515 0.000 1.127 40 F CA -0.893 56.927 58.000 -0.300 0.000 0.975 40 F CB 1.144 40.141 39.000 -0.005 0.000 1.146 40 F HN 0.489 nan 8.300 nan 0.000 0.444 41 D N 9.052 129.030 120.400 -0.703 0.000 2.428 41 D HA 0.219 4.859 4.640 0.001 0.000 0.221 41 D C -1.749 173.989 176.300 -0.937 0.000 1.123 41 D CA -2.550 51.094 54.000 -0.593 0.000 0.869 41 D CB 1.695 42.387 40.800 -0.180 0.000 1.032 41 D HN 0.293 nan 8.370 nan 0.000 0.506 42 P HA -0.081 nan 4.420 nan 0.000 0.225 42 P C 0.905 178.023 177.300 -0.303 0.000 1.148 42 P CA 0.609 63.215 63.100 -0.824 0.000 0.779 42 P CB 0.762 32.177 31.700 -0.474 0.000 0.780 43 R N 0.159 120.531 120.500 -0.214 0.000 2.105 43 R HA 0.144 4.485 4.340 0.001 0.000 0.214 43 R C 2.315 178.589 176.300 -0.044 0.000 1.091 43 R CA 1.030 57.078 56.100 -0.086 0.000 1.007 43 R CB -0.343 29.921 30.300 -0.059 0.000 0.912 43 R HN 0.113 nan 8.270 nan 0.000 0.450 44 K N 0.519 120.885 120.400 -0.056 0.000 2.418 44 K HA 0.174 4.494 4.320 0.001 0.000 0.195 44 K C -0.279 176.344 176.600 0.038 0.000 1.035 44 K CA 0.137 56.423 56.287 -0.001 0.000 1.003 44 K CB 0.270 32.774 32.500 0.006 0.000 0.793 44 K HN 0.030 nan 8.250 nan 0.000 0.494 45 L N 1.263 122.494 121.223 0.014 0.000 3.746 45 L HA -0.219 4.122 4.340 0.001 0.000 0.542 45 L C -1.068 175.914 176.870 0.186 0.000 1.268 45 L CA 0.011 54.947 54.840 0.160 0.000 0.818 45 L CB -1.565 40.651 42.059 0.262 0.000 1.472 45 L HN 0.185 nan 8.230 nan 0.000 0.843 46 L N -1.519 119.798 121.223 0.157 0.000 2.415 46 L HA 0.885 5.225 4.340 0.001 0.000 0.256 46 L C -0.514 176.478 176.870 0.202 0.000 1.010 46 L CA -0.725 54.203 54.840 0.148 0.000 0.826 46 L CB 1.875 43.993 42.059 0.098 0.000 1.405 46 L HN 0.023 nan 8.230 nan 0.000 0.410 47 I N 1.049 121.702 120.570 0.138 0.000 2.509 47 I HA 0.556 4.726 4.170 0.001 0.000 0.293 47 I C -0.701 175.495 176.117 0.132 0.000 1.020 47 I CA -0.424 60.953 61.300 0.128 0.000 1.088 47 I CB 2.108 40.078 38.000 -0.050 0.000 1.267 47 I HN 0.685 nan 8.210 nan 0.000 0.430 48 Q N 5.172 125.097 119.800 0.208 0.000 2.353 48 Q HA 0.735 5.075 4.340 0.001 0.000 0.268 48 Q C -1.148 174.980 176.000 0.214 0.000 1.045 48 Q CA -0.826 55.096 55.803 0.200 0.000 0.811 48 Q CB 3.408 32.286 28.738 0.234 0.000 1.305 48 Q HN 0.565 nan 8.270 nan 0.000 0.447 49 V N -1.756 118.253 119.914 0.158 0.000 3.130 49 V HA 0.815 4.935 4.120 0.001 0.000 0.310 49 V C -0.927 175.239 176.094 0.120 0.000 1.158 49 V CA -0.811 61.579 62.300 0.150 0.000 1.029 49 V CB 2.101 34.002 31.823 0.130 0.000 1.057 49 V HN 0.665 nan 8.190 nan 0.000 0.436 50 S N 2.433 118.203 115.700 0.116 0.000 2.478 50 S HA 0.842 5.313 4.470 0.001 0.000 0.312 50 S C -0.596 174.050 174.600 0.076 0.000 1.094 50 S CA -0.581 57.679 58.200 0.100 0.000 1.081 50 S CB 0.531 63.806 63.200 0.126 0.000 1.007 50 S HN 1.354 nan 8.310 nan 0.000 0.475 51 I N 1.571 122.176 120.570 0.057 0.000 2.934 51 I HA 0.904 5.075 4.170 0.001 0.000 0.306 51 I C -0.210 175.924 176.117 0.030 0.000 1.110 51 I CA -1.523 59.803 61.300 0.044 0.000 1.019 51 I CB 1.701 39.726 38.000 0.041 0.000 1.227 51 I HN 0.634 nan 8.210 nan 0.000 0.434 52 A N 2.365 125.199 122.820 0.023 0.000 2.371 52 A HA 0.337 4.657 4.320 0.001 0.000 0.257 52 A C 0.064 177.656 177.584 0.015 0.000 1.089 52 A CA -0.167 51.878 52.037 0.013 0.000 0.794 52 A CB 0.395 19.401 19.000 0.010 0.000 1.029 52 A HN 0.824 nan 8.150 nan 0.000 0.488 53 E N 2.540 122.746 120.200 0.010 0.000 2.558 53 E HA 0.115 4.466 4.350 0.001 0.000 0.255 53 E C -1.948 174.660 176.600 0.013 0.000 0.968 53 E CA -0.795 55.612 56.400 0.012 0.000 0.939 53 E CB 0.198 29.903 29.700 0.008 0.000 0.921 53 E HN 0.430 nan 8.360 nan 0.000 0.477 54 P HA 0.107 nan 4.420 nan 0.000 0.271 54 P C -0.793 176.516 177.300 0.016 0.000 1.218 54 P CA 0.114 63.224 63.100 0.018 0.000 0.780 54 P CB 0.834 32.547 31.700 0.023 0.000 0.901 55 R N 1.021 121.530 120.500 0.015 0.000 2.888 55 R HA 0.649 4.990 4.340 0.001 0.000 0.264 55 R C 0.304 176.611 176.300 0.011 0.000 1.045 55 R CA -0.366 55.740 56.100 0.011 0.000 0.962 55 R CB 1.766 32.070 30.300 0.007 0.000 1.210 55 R HN 0.670 nan 8.270 nan 0.000 0.479 56 A N 1.109 123.932 122.820 0.005 0.000 5.584 56 A HA -0.349 3.971 4.320 0.001 0.000 0.303 56 A C 1.086 178.677 177.584 0.012 0.000 1.923 56 A CA 1.726 53.763 52.037 0.001 0.000 0.717 56 A CB -1.194 17.807 19.000 0.001 0.000 1.281 56 A HN 0.868 nan 8.150 nan 0.000 0.379 57 K N -1.159 119.252 120.400 0.019 0.000 2.160 57 K HA -0.128 4.193 4.320 0.001 0.000 0.206 57 K C 1.927 178.562 176.600 0.058 0.000 1.047 57 K CA 1.921 58.236 56.287 0.047 0.000 0.930 57 K CB -0.409 32.118 32.500 0.046 0.000 0.720 57 K HN 0.741 nan 8.250 nan 0.000 0.450 58 T N 0.618 115.196 114.554 0.039 0.000 3.035 58 T HA -0.062 4.288 4.350 0.001 0.000 0.268 58 T C 1.596 176.319 174.700 0.037 0.000 1.109 58 T CA 0.576 62.698 62.100 0.036 0.000 1.119 58 T CB -0.044 68.840 68.868 0.028 0.000 0.900 58 T HN 0.264 nan 8.240 nan 0.000 0.503 59 R N 1.966 122.488 120.500 0.036 0.000 2.200 59 R HA -0.059 4.282 4.340 0.001 0.000 0.234 59 R C 2.281 178.607 176.300 0.043 0.000 1.127 59 R CA 0.991 57.111 56.100 0.034 0.000 0.989 59 R CB -0.392 29.925 30.300 0.028 0.000 0.869 59 R HN 0.379 nan 8.270 nan 0.000 0.459 60 N N 0.810 119.545 118.700 0.058 0.000 2.417 60 N HA -0.210 4.531 4.740 0.001 0.000 0.187 60 N C 1.696 177.229 175.510 0.039 0.000 1.027 60 N CA 0.714 53.800 53.050 0.060 0.000 0.891 60 N CB -0.053 38.478 38.487 0.073 0.000 0.956 60 N HN 0.394 nan 8.380 nan 0.000 0.442 61 L N 0.909 122.152 121.223 0.034 0.000 2.127 61 L HA -0.147 4.193 4.340 0.001 0.000 0.211 61 L C 2.250 179.136 176.870 0.027 0.000 1.089 61 L CA 1.099 55.956 54.840 0.028 0.000 0.757 61 L CB -0.241 41.834 42.059 0.028 0.000 0.899 61 L HN 0.198 nan 8.230 nan 0.000 0.434 62 R N 0.407 120.924 120.500 0.028 0.000 2.193 62 R HA -0.152 4.189 4.340 0.001 0.000 0.229 62 R C 2.054 178.369 176.300 0.024 0.000 1.110 62 R CA 1.474 57.589 56.100 0.025 0.000 0.988 62 R CB -0.300 30.014 30.300 0.025 0.000 0.871 62 R HN 0.621 nan 8.270 nan 0.000 0.458 63 R N -1.015 119.501 120.500 0.026 0.000 2.344 63 R HA 0.153 4.494 4.340 0.001 0.000 0.209 63 R C -0.223 176.088 176.300 0.018 0.000 0.886 63 R CA 0.043 56.157 56.100 0.023 0.000 1.040 63 R CB 0.452 30.768 30.300 0.026 0.000 1.114 63 R HN -0.201 nan 8.270 nan 0.000 0.547 64 D N 1.793 122.204 120.400 0.018 0.000 2.363 64 D HA 0.187 4.827 4.640 0.001 0.000 0.258 64 D C -2.073 174.238 176.300 0.018 0.000 1.259 64 D CA -2.323 51.685 54.000 0.014 0.000 0.921 64 D CB 1.904 42.708 40.800 0.006 0.000 1.201 64 D HN -0.034 nan 8.370 nan 0.000 0.524 65 P HA 0.048 nan 4.420 nan 0.000 0.249 65 P C 0.082 177.397 177.300 0.025 0.000 1.241 65 P CA -0.176 62.938 63.100 0.024 0.000 0.781 65 P CB 0.122 31.838 31.700 0.025 0.000 1.088 66 R N 0.872 121.387 120.500 0.024 0.000 2.484 66 R HA 0.442 4.782 4.340 0.001 0.000 0.293 66 R C 0.346 176.662 176.300 0.027 0.000 1.023 66 R CA 0.221 56.338 56.100 0.028 0.000 1.037 66 R CB 0.316 30.633 30.300 0.028 0.000 0.951 66 R HN 0.132 nan 8.270 nan 0.000 0.418 67 A N 1.893 124.729 122.820 0.027 0.000 2.594 67 A HA 0.701 5.021 4.320 0.001 0.000 0.291 67 A C -1.078 176.513 177.584 0.011 0.000 1.105 67 A CA -0.659 51.389 52.037 0.018 0.000 0.694 67 A CB 2.227 21.234 19.000 0.012 0.000 1.291 67 A HN 0.563 nan 8.150 nan 0.000 0.410 68 S N -0.379 115.320 115.700 -0.003 0.000 2.588 68 S HA 0.766 5.236 4.470 0.001 0.000 0.275 68 S C -1.220 173.336 174.600 -0.073 0.000 1.130 68 S CA -0.371 57.810 58.200 -0.033 0.000 0.855 68 S CB 1.682 64.892 63.200 0.016 0.000 1.116 68 S HN 1.083 nan 8.310 nan 0.000 0.472 69 I N 2.253 122.736 120.570 -0.145 0.000 2.534 69 I HA 0.554 4.724 4.170 0.001 0.000 0.288 69 I C -1.692 174.296 176.117 -0.215 0.000 1.077 69 I CA -0.910 60.288 61.300 -0.170 0.000 1.051 69 I CB 1.092 38.953 38.000 -0.233 0.000 1.234 69 I HN 0.673 nan 8.210 nan 0.000 0.425 70 L N 8.378 129.512 121.223 -0.149 0.000 2.289 70 L HA 0.697 5.037 4.340 0.001 0.000 0.285 70 L C -1.403 175.408 176.870 -0.097 0.000 1.049 70 L CA -0.456 54.309 54.840 -0.125 0.000 0.804 70 L CB 1.554 43.562 42.059 -0.086 0.000 1.195 70 L HN 0.449 nan 8.230 nan 0.000 0.428 71 V N 3.974 123.838 119.914 -0.084 0.000 2.540 71 V HA 0.370 4.491 4.120 0.001 0.000 0.302 71 V C -0.667 175.444 176.094 0.029 0.000 1.035 71 V CA -0.872 61.407 62.300 -0.034 0.000 0.873 71 V CB 1.768 33.532 31.823 -0.099 0.000 0.992 71 V HN 0.681 nan 8.190 nan 0.000 0.428 72 D N 2.981 123.404 120.400 0.039 0.000 2.302 72 D HA 0.563 5.203 4.640 0.001 0.000 0.248 72 D C 0.323 176.645 176.300 0.038 0.000 1.094 72 D CA 0.153 54.182 54.000 0.048 0.000 0.897 72 D CB 2.274 43.078 40.800 0.008 0.000 1.200 72 D HN 0.699 nan 8.370 nan 0.000 0.429 73 A N 1.380 124.227 122.820 0.046 0.000 2.257 73 A HA 0.249 4.569 4.320 0.001 0.000 0.290 73 A C 0.551 178.139 177.584 0.007 0.000 1.201 73 A CA -0.353 51.699 52.037 0.025 0.000 0.863 73 A CB 0.280 19.299 19.000 0.032 0.000 1.256 73 A HN 0.603 nan 8.150 nan 0.000 0.506 74 D N -1.399 119.002 120.400 0.001 0.000 2.363 74 D HA 0.116 4.756 4.640 0.001 0.000 0.214 74 D C -0.008 176.280 176.300 -0.020 0.000 1.093 74 D CA 0.248 54.240 54.000 -0.013 0.000 0.837 74 D CB 0.051 40.846 40.800 -0.009 0.000 0.948 74 D HN 0.478 nan 8.370 nan 0.000 0.507 75 D N -0.529 119.864 120.400 -0.012 0.000 2.541 75 D HA 0.284 4.924 4.640 0.001 0.000 0.276 75 D C 1.753 178.020 176.300 -0.054 0.000 1.190 75 D CA -0.365 53.627 54.000 -0.013 0.000 1.095 75 D CB -0.231 40.581 40.800 0.021 0.000 1.173 75 D HN -0.057 nan 8.370 nan 0.000 0.604 76 G N -1.006 107.768 108.800 -0.043 0.000 2.484 76 G HA2 -0.177 3.783 3.960 0.001 0.000 0.215 76 G HA3 -0.177 3.783 3.960 0.001 0.000 0.215 76 G C 0.732 175.418 174.900 -0.358 0.000 1.219 76 G CA 0.468 45.462 45.100 -0.177 0.000 0.791 76 G HN 0.579 nan 8.290 nan 0.000 0.550 77 W N 0.345 121.674 121.300 0.050 0.000 2.725 77 W HA 0.462 5.123 4.660 0.000 0.000 0.336 77 W C 0.866 177.483 176.519 0.164 0.000 1.012 77 W CA -0.459 56.936 57.345 0.084 0.000 1.566 77 W CB 0.328 29.838 29.460 0.084 0.000 1.068 77 W HN -0.064 nan 8.180 nan 0.000 0.546 78 S N 1.693 117.569 115.700 0.293 0.000 2.563 78 S HA 0.211 4.681 4.470 0.001 0.000 0.284 78 S C -0.610 174.148 174.600 0.264 0.000 1.331 78 S CA 0.370 58.697 58.200 0.211 0.000 1.047 78 S CB -0.038 63.213 63.200 0.085 0.000 0.859 78 S HN 0.216 nan 8.310 nan 0.000 0.514 79 Y N -1.795 118.513 120.300 0.013 0.000 2.677 79 Y HA 0.724 5.274 4.550 0.000 0.000 0.334 79 Y C -1.052 174.786 175.900 -0.103 0.000 1.196 79 Y CA -1.561 56.515 58.100 -0.040 0.000 1.059 79 Y CB 0.616 39.062 38.460 -0.024 0.000 1.315 79 Y HN 0.688 nan 8.280 nan 0.000 0.455 80 A N 1.362 124.122 122.820 -0.100 0.000 2.414 80 A HA 0.841 5.162 4.320 0.001 0.000 0.306 80 A C -1.957 175.448 177.584 -0.297 0.000 1.054 80 A CA -0.886 50.977 52.037 -0.289 0.000 0.724 80 A CB 1.687 20.521 19.000 -0.275 0.000 1.267 80 A HN 0.918 nan 8.150 nan 0.000 0.418 81 V N 1.331 120.918 119.914 -0.545 0.000 2.487 81 V HA 0.694 4.815 4.120 0.001 0.000 0.298 81 V C 0.350 176.056 176.094 -0.647 0.000 1.028 81 V CA -0.366 61.545 62.300 -0.649 0.000 0.860 81 V CB 1.463 32.622 31.823 -1.107 0.000 0.991 81 V HN 1.281 nan 8.190 nan 0.000 0.427 82 A N 3.891 126.433 122.820 -0.463 0.000 2.276 82 A HA 0.764 5.085 4.320 0.001 0.000 0.316 82 A C -0.308 177.131 177.584 -0.241 0.000 1.229 82 A CA -0.442 51.355 52.037 -0.399 0.000 0.851 82 A CB 0.784 19.535 19.000 -0.414 0.000 1.165 82 A HN 0.850 nan 8.150 nan 0.000 0.513 83 E N 1.587 121.701 120.200 -0.143 0.000 2.222 83 E HA 0.655 5.005 4.350 0.001 0.000 0.267 83 E C -0.013 176.604 176.600 0.027 0.000 0.884 83 E CA -0.380 56.026 56.400 0.009 0.000 0.764 83 E CB 1.966 31.768 29.700 0.170 0.000 1.169 83 E HN 0.995 nan 8.360 nan 0.000 0.413 84 G N 1.110 109.932 108.800 0.036 0.000 2.489 84 G HA2 0.247 4.207 3.960 0.001 0.000 0.305 84 G HA3 0.247 4.207 3.960 0.001 0.000 0.305 84 G C -1.319 173.607 174.900 0.043 0.000 1.311 84 G CA -0.590 44.538 45.100 0.047 0.000 0.813 84 G HN 0.353 nan 8.290 nan 0.000 0.480 85 T N 1.216 115.797 114.554 0.045 0.000 2.770 85 T HA 0.646 4.996 4.350 0.001 0.000 0.297 85 T C 0.575 175.297 174.700 0.036 0.000 0.997 85 T CA 0.393 62.516 62.100 0.039 0.000 0.949 85 T CB 0.955 69.847 68.868 0.039 0.000 0.941 85 T HN 1.058 nan 8.240 nan 0.000 0.457 86 A N 4.171 127.010 122.820 0.032 0.000 2.407 86 A HA 0.434 4.754 4.320 0.001 0.000 0.248 86 A C 0.155 177.759 177.584 0.034 0.000 1.082 86 A CA -0.357 51.700 52.037 0.033 0.000 0.785 86 A CB 0.317 19.335 19.000 0.030 0.000 1.020 86 A HN 0.805 nan 8.150 nan 0.000 0.489 87 Q N 0.546 120.369 119.800 0.037 0.000 2.331 87 Q HA 0.586 4.926 4.340 0.001 0.000 0.267 87 Q C -1.678 174.344 176.000 0.037 0.000 1.006 87 Q CA -0.592 55.233 55.803 0.036 0.000 0.818 87 Q CB 1.960 30.721 28.738 0.038 0.000 1.276 87 Q HN 0.549 nan 8.270 nan 0.000 0.450 88 L N 1.515 122.758 121.223 0.032 0.000 2.346 88 L HA 0.485 4.826 4.340 0.001 0.000 0.274 88 L C 0.452 177.339 176.870 0.028 0.000 1.007 88 L CA -0.481 54.378 54.840 0.032 0.000 0.818 88 L CB 1.859 43.935 42.059 0.029 0.000 1.284 88 L HN 0.681 nan 8.230 nan 0.000 0.424 89 T N -0.437 114.134 114.554 0.029 0.000 2.816 89 T HA 0.615 4.965 4.350 0.001 0.000 0.282 89 T C -2.420 172.291 174.700 0.018 0.000 0.993 89 T CA -1.589 60.525 62.100 0.023 0.000 0.994 89 T CB 1.014 69.897 68.868 0.024 0.000 1.025 89 T HN 0.404 nan 8.240 nan 0.000 0.529 90 P HA 0.297 nan 4.420 nan 0.000 0.274 90 P C -2.632 174.673 177.300 0.008 0.000 1.246 90 P CA -1.709 61.397 63.100 0.010 0.000 0.795 90 P CB -0.520 31.184 31.700 0.007 0.000 1.006 91 P HA 0.063 nan 4.420 nan 0.000 0.271 91 P C -0.324 176.972 177.300 -0.006 0.000 1.218 91 P CA -0.003 63.097 63.100 0.001 0.000 0.780 91 P CB 0.300 32.000 31.700 0.000 0.000 0.901 92 A N 2.472 125.284 122.820 -0.014 0.000 2.546 92 A HA 0.358 4.679 4.320 0.001 0.000 0.243 92 A C 1.197 178.768 177.584 -0.021 0.000 1.063 92 A CA 0.563 52.587 52.037 -0.022 0.000 0.757 92 A CB -0.562 18.413 19.000 -0.042 0.000 0.991 92 A HN 0.635 nan 8.150 nan 0.000 0.503 93 A N 1.736 124.546 122.820 -0.018 0.000 2.340 93 A HA 0.657 4.978 4.320 0.001 0.000 0.213 93 A C 0.812 178.387 177.584 -0.015 0.000 1.299 93 A CA 0.936 52.964 52.037 -0.015 0.000 0.994 93 A CB 0.074 19.068 19.000 -0.009 0.000 1.132 93 A HN 2.124 nan 8.150 nan 0.000 0.519 94 A N 0.256 123.066 122.820 -0.017 0.000 2.449 94 A HA 0.694 5.015 4.320 0.001 0.000 0.302 94 A C -2.201 175.372 177.584 -0.018 0.000 1.048 94 A CA -1.401 50.627 52.037 -0.015 0.000 0.708 94 A CB 0.949 19.943 19.000 -0.011 0.000 1.274 94 A HN -0.050 nan 8.150 nan 0.000 0.410 95 P HA -0.157 nan 4.420 nan 0.000 0.222 95 P C 0.114 177.408 177.300 -0.010 0.000 1.142 95 P CA 1.780 64.871 63.100 -0.014 0.000 0.788 95 P CB 0.156 31.853 31.700 -0.004 0.000 0.767 96 D N -1.008 119.385 120.400 -0.011 0.000 2.535 96 D HA 0.032 4.672 4.640 0.001 0.000 0.229 96 D C -0.065 176.225 176.300 -0.017 0.000 1.238 96 D CA -0.398 53.593 54.000 -0.015 0.000 0.824 96 D CB -0.527 40.266 40.800 -0.013 0.000 1.045 96 D HN 0.137 nan 8.370 nan 0.000 0.500 97 D N -0.062 120.329 120.400 -0.015 0.000 2.398 97 D HA 0.020 4.661 4.640 0.001 0.000 0.247 97 D C 0.822 177.114 176.300 -0.013 0.000 1.227 97 D CA -0.388 53.604 54.000 -0.013 0.000 0.980 97 D CB 0.865 41.658 40.800 -0.011 0.000 1.106 97 D HN -0.349 nan 8.370 nan 0.000 0.493 98 D N -0.375 120.019 120.400 -0.010 0.000 2.182 98 D HA -0.137 4.503 4.640 0.001 0.000 0.201 98 D C 1.784 178.083 176.300 -0.003 0.000 0.986 98 D CA 1.518 55.513 54.000 -0.008 0.000 0.847 98 D CB -0.505 40.292 40.800 -0.004 0.000 0.942 98 D HN 0.498 nan 8.370 nan 0.000 0.467 99 T N 0.319 114.873 114.554 -0.001 0.000 2.737 99 T HA -0.075 4.275 4.350 0.001 0.000 0.265 99 T C 2.250 176.955 174.700 0.008 0.000 1.038 99 T CA 0.691 62.795 62.100 0.006 0.000 1.144 99 T CB -0.239 68.630 68.868 0.002 0.000 0.866 99 T HN -0.009 nan 8.240 nan 0.000 0.434 100 V N 1.713 121.625 119.914 -0.004 0.000 2.427 100 V HA -0.110 4.010 4.120 0.001 0.000 0.248 100 V C 2.656 178.763 176.094 0.021 0.000 1.051 100 V CA 1.394 63.694 62.300 -0.000 0.000 1.048 100 V CB -0.504 31.307 31.823 -0.020 0.000 0.666 100 V HN 0.404 nan 8.190 nan 0.000 0.456 101 E N 0.565 120.760 120.200 -0.009 0.000 2.077 101 E HA -0.196 4.154 4.350 0.001 0.000 0.193 101 E C 2.378 178.965 176.600 -0.022 0.000 0.989 101 E CA 1.581 57.958 56.400 -0.038 0.000 0.800 101 E CB -0.501 29.172 29.700 -0.045 0.000 0.746 101 E HN 0.583 nan 8.360 nan 0.000 0.452 102 A N 0.973 123.797 122.820 0.006 0.000 1.930 102 A HA -0.100 4.220 4.320 0.001 0.000 0.217 102 A C 2.353 179.975 177.584 0.063 0.000 1.175 102 A CA 0.925 52.975 52.037 0.023 0.000 0.627 102 A CB -0.607 18.410 19.000 0.029 0.000 0.815 102 A HN 0.180 nan 8.150 nan 0.000 0.443 103 L N -0.625 120.661 121.223 0.106 0.000 2.291 103 L HA -0.076 4.264 4.340 0.001 0.000 0.214 103 L C 2.269 179.348 176.870 0.348 0.000 1.120 103 L CA 0.607 55.577 54.840 0.217 0.000 0.799 103 L CB -0.350 41.825 42.059 0.193 0.000 0.925 103 L HN 0.376 nan 8.230 nan 0.000 0.446 104 I N -0.270 120.430 120.570 0.217 0.000 2.286 104 I HA -0.231 3.939 4.170 0.001 0.000 0.245 104 I C 2.757 178.854 176.117 -0.033 0.000 1.104 104 I CA 1.031 62.342 61.300 0.019 0.000 1.397 104 I CB -0.328 37.468 38.000 -0.339 0.000 1.072 104 I HN 0.190 nan 8.210 nan 0.000 0.417 105 A N 0.691 123.491 122.820 -0.034 0.000 1.902 105 A HA -0.212 4.109 4.320 0.001 0.000 0.217 105 A C 2.230 179.810 177.584 -0.007 0.000 1.181 105 A CA 1.388 53.402 52.037 -0.039 0.000 0.623 105 A CB -0.740 18.232 19.000 -0.046 0.000 0.818 105 A HN 0.368 nan 8.150 nan 0.000 0.443 106 L N -1.617 119.634 121.223 0.046 0.000 2.017 106 L HA -0.156 4.184 4.340 0.001 0.000 0.208 106 L C 2.292 179.197 176.870 0.059 0.000 1.073 106 L CA 2.366 57.228 54.840 0.037 0.000 0.745 106 L CB -0.969 41.162 42.059 0.120 0.000 0.894 106 L HN 0.515 nan 8.230 nan 0.000 0.432 107 Y N 0.279 120.607 120.300 0.047 0.000 2.165 107 Y HA -0.259 4.291 4.550 0.001 0.000 0.286 107 Y C 2.708 178.630 175.900 0.036 0.000 1.155 107 Y CA 1.895 60.006 58.100 0.018 0.000 1.164 107 Y CB -0.144 38.213 38.460 -0.172 0.000 0.978 107 Y HN 0.156 nan 8.280 nan 0.000 0.513 108 R N -0.179 120.479 120.500 0.263 0.000 2.096 108 R HA -0.160 4.181 4.340 0.001 0.000 0.235 108 R C 1.945 178.242 176.300 -0.005 0.000 1.127 108 R CA 1.379 57.590 56.100 0.185 0.000 0.968 108 R CB -0.279 30.115 30.300 0.156 0.000 0.861 108 R HN 0.386 nan 8.270 nan 0.000 0.440 109 N N 0.417 119.051 118.700 -0.109 0.000 2.188 109 N HA -0.082 4.659 4.740 0.001 0.000 0.184 109 N C 1.772 177.208 175.510 -0.123 0.000 1.018 109 N CA 1.146 54.059 53.050 -0.227 0.000 0.858 109 N CB 0.084 38.140 38.487 -0.719 0.000 0.989 109 N HN 0.247 nan 8.380 nan 0.000 0.426 110 I N 0.041 120.528 120.570 -0.139 0.000 2.385 110 I HA -0.035 4.135 4.170 0.001 0.000 0.244 110 I C 1.972 177.961 176.117 -0.213 0.000 1.089 110 I CA 0.792 62.013 61.300 -0.132 0.000 1.410 110 I CB -0.005 37.906 38.000 -0.148 0.000 1.117 110 I HN 0.010 nan 8.210 nan 0.000 0.429 111 A N -0.283 122.303 122.820 -0.390 0.000 2.108 111 A HA 0.557 4.877 4.320 0.001 0.000 0.206 111 A C 1.122 178.595 177.584 -0.185 0.000 1.212 111 A CA 0.684 52.486 52.037 -0.392 0.000 0.843 111 A CB 0.118 18.649 19.000 -0.781 0.000 0.902 111 A HN 0.503 nan 8.150 nan 0.000 0.477 112 G N -0.453 108.294 108.800 -0.088 0.000 2.378 112 G HA2 0.045 4.005 3.960 0.001 0.000 0.198 112 G HA3 0.045 4.005 3.960 0.001 0.000 0.198 112 G C -0.697 174.352 174.900 0.248 0.000 1.223 112 G CA -0.145 44.996 45.100 0.070 0.000 1.088 112 G HN 0.467 nan 8.290 nan 0.000 0.530 113 E N 0.252 120.568 120.200 0.193 0.000 2.324 113 E HA 0.510 4.861 4.350 0.001 0.000 0.271 113 E C 0.239 176.814 176.600 -0.041 0.000 1.028 113 E CA -0.031 56.501 56.400 0.220 0.000 0.890 113 E CB 0.292 30.086 29.700 0.157 0.000 1.004 113 E HN 0.670 nan 8.360 nan 0.000 0.431 114 H N 2.069 120.705 119.070 -0.723 0.000 2.562 114 H HA 0.202 4.759 4.556 0.001 0.000 0.352 114 H C 0.812 175.592 175.328 -0.913 0.000 1.125 114 H CA 0.412 55.718 56.048 -1.236 0.000 1.379 114 H CB 1.115 29.281 29.762 -2.660 0.000 1.464 114 H HN 0.521 nan 8.280 nan 0.000 0.563 115 S N 1.610 116.724 115.700 -0.977 0.000 2.406 115 S HA -0.077 4.394 4.470 0.001 0.000 0.228 115 S C 0.211 174.570 174.600 -0.401 0.000 1.020 115 S CA 1.107 58.974 58.200 -0.556 0.000 0.965 115 S CB 0.206 63.135 63.200 -0.452 0.000 0.798 115 S HN 0.704 nan 8.310 nan 0.000 0.488 116 D N -1.064 119.114 120.400 -0.370 0.000 2.429 116 D HA 0.181 4.822 4.640 0.001 0.000 0.255 116 D C -0.331 176.071 176.300 0.170 0.000 1.257 116 D CA -0.507 53.465 54.000 -0.046 0.000 0.890 116 D CB -0.074 40.717 40.800 -0.016 0.000 1.267 116 D HN 0.183 nan 8.370 nan 0.000 0.521 117 W N 1.538 122.940 121.300 0.171 0.000 2.331 117 W HA -0.133 4.527 4.660 0.001 0.000 0.291 117 W C 1.737 178.292 176.519 0.060 0.000 1.214 117 W CA 0.249 57.630 57.345 0.060 0.000 1.228 117 W CB 0.286 29.754 29.460 0.013 0.000 1.135 117 W HN 0.322 nan 8.180 nan 0.000 0.537 118 D N -0.218 120.341 120.400 0.265 0.000 2.144 118 D HA -0.187 4.454 4.640 0.001 0.000 0.200 118 D C 1.578 177.950 176.300 0.119 0.000 0.978 118 D CA 1.609 55.704 54.000 0.160 0.000 0.833 118 D CB -0.549 40.316 40.800 0.108 0.000 0.961 118 D HN 0.173 nan 8.370 nan 0.000 0.470 119 D N -0.343 120.132 120.400 0.124 0.000 2.117 119 D HA -0.185 4.455 4.640 0.001 0.000 0.198 119 D C 1.981 178.327 176.300 0.077 0.000 0.982 119 D CA 0.630 54.686 54.000 0.094 0.000 0.828 119 D CB -0.211 40.658 40.800 0.115 0.000 0.967 119 D HN 0.163 nan 8.370 nan 0.000 0.464 120 Y N 1.445 121.688 120.300 -0.094 0.000 2.145 120 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 120 Y C 2.388 178.249 175.900 -0.064 0.000 1.145 120 Y CA 1.856 59.824 58.100 -0.221 0.000 1.148 120 Y CB -0.161 37.985 38.460 -0.524 0.000 0.981 120 Y HN -0.123 nan 8.280 nan 0.000 0.507 121 R N -0.124 120.402 120.500 0.043 0.000 2.080 121 R HA -0.261 4.080 4.340 0.001 0.000 0.236 121 R C 2.281 178.526 176.300 -0.092 0.000 1.137 121 R CA 2.114 58.193 56.100 -0.035 0.000 0.943 121 R CB -0.508 29.822 30.300 0.051 0.000 0.846 121 R HN 0.555 nan 8.270 nan 0.000 0.431 122 Q N 0.324 120.096 119.800 -0.046 0.000 2.124 122 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 122 Q C 1.915 177.869 176.000 -0.078 0.000 0.977 122 Q CA 1.720 57.496 55.803 -0.045 0.000 0.850 122 Q CB -0.367 28.363 28.738 -0.014 0.000 0.901 122 Q HN 0.282 nan 8.270 nan 0.000 0.429 123 A N 0.779 123.532 122.820 -0.112 0.000 1.933 123 A HA -0.106 4.214 4.320 0.001 0.000 0.218 123 A C 2.108 179.589 177.584 -0.172 0.000 1.175 123 A CA 1.713 53.675 52.037 -0.126 0.000 0.628 123 A CB -0.481 18.442 19.000 -0.129 0.000 0.814 123 A HN 0.379 nan 8.150 nan 0.000 0.444 124 M N -0.455 118.978 119.600 -0.278 0.000 2.132 124 M HA -0.083 4.398 4.480 0.001 0.000 0.263 124 M C 2.218 178.441 176.300 -0.128 0.000 1.065 124 M CA 1.244 56.395 55.300 -0.248 0.000 1.122 124 M CB -1.425 30.979 32.600 -0.328 0.000 1.365 124 M HN 0.234 nan 8.290 nan 0.000 0.411 125 V N 0.039 119.891 119.914 -0.104 0.000 2.343 125 V HA -0.232 3.889 4.120 0.001 0.000 0.247 125 V C 2.392 178.457 176.094 -0.047 0.000 1.051 125 V CA 2.074 64.337 62.300 -0.061 0.000 1.036 125 V CB -1.239 30.556 31.823 -0.046 0.000 0.654 125 V HN 0.460 nan 8.190 nan 0.000 0.451 126 T N -0.696 113.828 114.554 -0.049 0.000 2.833 126 T HA -0.194 4.157 4.350 0.001 0.000 0.269 126 T C 1.469 176.151 174.700 -0.030 0.000 1.054 126 T CA 1.765 63.844 62.100 -0.034 0.000 1.135 126 T CB -0.296 68.554 68.868 -0.030 0.000 0.869 126 T HN 0.433 nan 8.240 nan 0.000 0.466 127 D N 0.308 120.684 120.400 -0.040 0.000 2.342 127 D HA 0.119 4.760 4.640 0.001 0.000 0.221 127 D C 0.293 176.579 176.300 -0.024 0.000 1.101 127 D CA -0.228 53.755 54.000 -0.028 0.000 0.837 127 D CB -0.111 40.671 40.800 -0.031 0.000 0.938 127 D HN 0.135 nan 8.370 nan 0.000 0.508 128 R N 0.543 121.026 120.500 -0.027 0.000 3.387 128 R HA -0.199 4.142 4.340 0.001 0.000 0.254 128 R C -0.344 175.946 176.300 -0.016 0.000 1.006 128 R CA 0.279 56.368 56.100 -0.019 0.000 0.677 128 R CB -1.314 28.980 30.300 -0.010 0.000 1.063 128 R HN 0.126 nan 8.270 nan 0.000 0.453 129 R N 0.482 120.965 120.500 -0.029 0.000 2.585 129 R HA 0.150 4.490 4.340 0.001 0.000 0.275 129 R C 0.309 176.608 176.300 -0.002 0.000 1.018 129 R CA 0.188 56.277 56.100 -0.018 0.000 1.072 129 R CB 0.680 30.954 30.300 -0.044 0.000 0.953 129 R HN 0.003 nan 8.270 nan 0.000 0.419 130 V N 4.574 124.497 119.914 0.016 0.000 2.604 130 V HA 0.348 4.469 4.120 0.001 0.000 0.305 130 V C 0.054 176.174 176.094 0.042 0.000 1.043 130 V CA -0.888 61.428 62.300 0.025 0.000 0.888 130 V CB 2.337 34.175 31.823 0.025 0.000 0.995 130 V HN 0.560 nan 8.190 nan 0.000 0.429 131 L N 5.237 126.488 121.223 0.047 0.000 2.257 131 L HA 0.572 4.912 4.340 0.001 0.000 0.290 131 L C -0.575 176.332 176.870 0.061 0.000 1.044 131 L CA -0.381 54.498 54.840 0.065 0.000 0.810 131 L CB 0.970 43.070 42.059 0.068 0.000 1.193 131 L HN 0.626 nan 8.230 nan 0.000 0.425 132 L N 5.046 126.310 121.223 0.069 0.000 2.272 132 L HA 0.441 4.782 4.340 0.001 0.000 0.289 132 L C -0.545 176.369 176.870 0.073 0.000 1.032 132 L CA -0.121 54.756 54.840 0.062 0.000 0.810 132 L CB 1.398 43.491 42.059 0.056 0.000 1.205 132 L HN 0.547 nan 8.230 nan 0.000 0.422 133 T N 6.178 120.771 114.554 0.065 0.000 2.758 133 T HA 0.411 4.761 4.350 0.001 0.000 0.285 133 T C -0.622 174.113 174.700 0.059 0.000 0.981 133 T CA -0.231 61.913 62.100 0.073 0.000 0.965 133 T CB 1.285 70.195 68.868 0.071 0.000 0.927 133 T HN 0.395 nan 8.240 nan 0.000 0.448 134 L N 7.202 128.460 121.223 0.057 0.000 2.337 134 L HA 0.479 4.819 4.340 0.001 0.000 0.269 134 L C -2.701 174.196 176.870 0.044 0.000 1.018 134 L CA -2.242 52.620 54.840 0.037 0.000 0.876 134 L CB 0.950 43.013 42.059 0.007 0.000 1.236 134 L HN 0.291 nan 8.230 nan 0.000 0.436 135 P HA 0.200 nan 4.420 nan 0.000 0.271 135 P C -0.419 176.921 177.300 0.067 0.000 1.226 135 P CA 0.116 63.260 63.100 0.074 0.000 0.765 135 P CB 0.488 32.234 31.700 0.076 0.000 0.835 136 I N 2.459 123.070 120.570 0.068 0.000 2.505 136 I HA -0.028 4.143 4.170 0.001 0.000 0.287 136 I C 1.269 177.462 176.117 0.125 0.000 1.104 136 I CA 0.744 62.037 61.300 -0.012 0.000 1.387 136 I CB 0.248 38.146 38.000 -0.171 0.000 1.404 136 I HN 0.387 nan 8.210 nan 0.000 0.528 137 S N 3.862 119.637 115.700 0.125 0.000 2.499 137 S HA 0.064 4.534 4.470 0.001 0.000 0.225 137 S C 0.271 175.121 174.600 0.417 0.000 1.050 137 S CA 0.326 58.687 58.200 0.270 0.000 0.928 137 S CB 0.096 63.400 63.200 0.174 0.000 0.803 137 S HN 0.690 nan 8.310 nan 0.000 0.506 138 H N -0.213 118.905 119.070 0.079 0.000 2.974 138 H HA 0.592 5.148 4.556 0.001 0.000 0.366 138 H C -2.087 173.158 175.328 -0.138 0.000 1.155 138 H CA -0.547 55.575 56.048 0.124 0.000 1.186 138 H CB 1.693 31.553 29.762 0.163 0.000 1.799 138 H HN -0.046 nan 8.280 nan 0.000 0.541 139 V N 5.687 125.414 119.914 -0.311 0.000 2.577 139 V HA 0.298 4.418 4.120 0.001 0.000 0.303 139 V C -1.186 174.710 176.094 -0.330 0.000 1.042 139 V CA -0.637 61.382 62.300 -0.467 0.000 0.872 139 V CB 1.164 32.670 31.823 -0.529 0.000 0.998 139 V HN 0.667 nan 8.190 nan 0.000 0.423 140 Y N 2.309 122.326 120.300 -0.473 0.000 2.715 140 Y HA 1.046 5.596 4.550 0.000 0.000 0.331 140 Y C 0.181 175.905 175.900 -0.293 0.000 1.197 140 Y CA -0.548 57.355 58.100 -0.328 0.000 1.079 140 Y CB 1.669 39.935 38.460 -0.323 0.000 1.298 140 Y HN 1.105 nan 8.280 nan 0.000 0.477 141 G N 0.001 108.714 108.800 -0.145 0.000 2.302 141 G HA2 0.296 4.257 3.960 0.001 0.000 0.276 141 G HA3 0.296 4.257 3.960 0.001 0.000 0.276 141 G C -2.702 171.882 174.900 -0.526 0.000 1.316 141 G CA -0.621 44.108 45.100 -0.619 0.000 0.988 141 G HN 0.989 nan 8.290 nan 0.000 0.479 142 L N 2.619 123.379 121.223 -0.771 0.000 2.345 142 L HA 0.658 4.998 4.340 0.001 0.000 0.274 142 L C -2.092 174.650 176.870 -0.215 0.000 0.999 142 L CA -2.100 52.542 54.840 -0.329 0.000 0.849 142 L CB 1.653 43.611 42.059 -0.169 0.000 1.220 142 L HN 0.447 nan 8.230 nan 0.000 0.422 143 P HA 0.293 nan 4.420 nan 0.000 0.275 143 P C -2.770 174.515 177.300 -0.024 0.000 1.227 143 P CA -1.188 61.867 63.100 -0.074 0.000 0.781 143 P CB 0.373 32.041 31.700 -0.053 0.000 0.906 144 P HA 0.248 nan 4.420 nan 0.000 0.276 144 P C 0.152 177.460 177.300 0.014 0.000 1.252 144 P CA 0.083 63.192 63.100 0.015 0.000 0.802 144 P CB 0.868 32.578 31.700 0.016 0.000 1.035 145 G N 0.108 108.921 108.800 0.021 0.000 3.075 145 G HA2 0.505 4.466 3.960 0.001 0.000 0.253 145 G HA3 0.505 4.466 3.960 0.001 0.000 0.253 145 G C -0.387 174.524 174.900 0.017 0.000 1.353 145 G CA -1.091 44.020 45.100 0.018 0.000 1.051 145 G HN 0.633 nan 8.290 nan 0.000 0.553 146 M N 1.000 120.609 119.600 0.016 0.000 2.248 146 M HA 0.284 4.764 4.480 0.001 0.000 0.343 146 M C 0.331 176.640 176.300 0.015 0.000 1.243 146 M CA 0.612 55.920 55.300 0.014 0.000 1.025 146 M CB 0.101 32.709 32.600 0.013 0.000 1.759 146 M HN 0.779 nan 8.290 nan 0.000 0.452 147 R N 0.000 120.508 120.500 0.013 0.000 2.786 147 R HA 0.000 4.340 4.340 0.001 0.000 0.208 147 R CA 0.000 56.107 56.100 0.012 0.000 0.921 147 R CB 0.000 30.308 30.300 0.013 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535