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 1y30_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 0.000 175.970 176.094 -0.207 0.000 1.182 5 V CA 0.000 62.091 62.300 -0.349 0.000 1.235 5 V CB 0.000 31.743 31.823 -0.134 0.000 1.184 6 F N 1.581 121.560 119.950 0.049 0.000 2.403 6 F HA 0.520 5.047 4.527 0.001 0.000 0.326 6 F C 0.709 176.524 175.800 0.024 0.000 1.081 6 F CA -0.636 57.387 58.000 0.039 0.000 1.041 6 F CB 0.901 39.919 39.000 0.032 0.000 1.234 6 F HN 0.511 nan 8.300 nan 0.000 0.503 7 D N 1.584 122.116 120.400 0.220 0.000 2.339 7 D HA 0.001 4.642 4.640 0.001 0.000 0.256 7 D C 0.620 176.974 176.300 0.090 0.000 1.214 7 D CA 0.045 54.109 54.000 0.106 0.000 0.877 7 D CB 0.604 41.435 40.800 0.052 0.000 1.111 7 D HN 0.393 nan 8.370 nan 0.000 0.478 8 D N 3.384 123.833 120.400 0.082 0.000 2.190 8 D HA -0.169 4.472 4.640 0.001 0.000 0.200 8 D C 1.572 177.900 176.300 0.047 0.000 0.992 8 D CA 1.090 55.136 54.000 0.076 0.000 0.854 8 D CB 0.247 41.085 40.800 0.062 0.000 0.936 8 D HN 0.546 nan 8.370 nan 0.000 0.462 9 K N -0.012 120.403 120.400 0.025 0.000 2.147 9 K HA -0.042 4.279 4.320 0.001 0.000 0.205 9 K C 2.220 178.806 176.600 -0.024 0.000 1.049 9 K CA 0.527 56.816 56.287 0.003 0.000 0.936 9 K CB -0.031 32.466 32.500 -0.005 0.000 0.722 9 K HN 0.208 nan 8.250 nan 0.000 0.446 10 L N 0.714 121.912 121.223 -0.043 0.000 2.156 10 L HA -0.105 4.235 4.340 0.001 0.000 0.208 10 L C 2.220 179.016 176.870 -0.123 0.000 1.095 10 L CA 0.729 55.505 54.840 -0.108 0.000 0.770 10 L CB -0.300 41.673 42.059 -0.143 0.000 0.914 10 L HN 0.152 nan 8.230 nan 0.000 0.439 11 L N -0.389 120.802 121.223 -0.054 0.000 2.109 11 L HA -0.122 4.218 4.340 0.001 0.000 0.207 11 L C 2.885 179.772 176.870 0.028 0.000 1.086 11 L CA 0.899 55.719 54.840 -0.032 0.000 0.760 11 L CB -0.729 41.419 42.059 0.149 0.000 0.910 11 L HN 0.222 nan 8.230 nan 0.000 0.437 12 A N -0.050 122.797 122.820 0.045 0.000 1.940 12 A HA -0.155 4.165 4.320 0.001 0.000 0.219 12 A C 2.357 179.959 177.584 0.029 0.000 1.176 12 A CA 1.725 53.798 52.037 0.059 0.000 0.631 12 A CB -0.757 18.267 19.000 0.040 0.000 0.814 12 A HN 0.196 nan 8.150 nan 0.000 0.446 13 V N 0.283 120.183 119.914 -0.023 0.000 2.295 13 V HA -0.282 3.838 4.120 0.001 0.000 0.246 13 V C 2.424 178.497 176.094 -0.036 0.000 1.049 13 V CA 2.121 64.401 62.300 -0.033 0.000 1.024 13 V CB -0.663 31.120 31.823 -0.068 0.000 0.648 13 V HN 0.598 nan 8.190 nan 0.000 0.447 14 I N 1.047 121.534 120.570 -0.139 0.000 2.226 14 I HA -0.215 3.955 4.170 0.001 0.000 0.245 14 I C 2.516 178.661 176.117 0.046 0.000 1.100 14 I CA 1.855 63.028 61.300 -0.212 0.000 1.374 14 I CB -0.528 37.028 38.000 -0.740 0.000 1.057 14 I HN 0.457 nan 8.210 nan 0.000 0.413 15 S N 0.513 116.307 115.700 0.157 0.000 2.481 15 S HA -0.009 4.461 4.470 0.001 0.000 0.231 15 S C 1.900 176.597 174.600 0.162 0.000 0.996 15 S CA 0.715 59.122 58.200 0.344 0.000 0.942 15 S CB -0.577 62.848 63.200 0.376 0.000 0.768 15 S HN 0.496 nan 8.310 nan 0.000 0.520 16 G N 0.915 109.775 108.800 0.101 0.000 2.985 16 G HA2 0.243 4.203 3.960 0.001 0.000 0.209 16 G HA3 0.243 4.203 3.960 0.001 0.000 0.209 16 G C 0.204 175.126 174.900 0.038 0.000 1.165 16 G CA -0.473 44.661 45.100 0.056 0.000 0.776 16 G HN 0.563 nan 8.290 nan 0.000 0.541 17 N N -1.533 117.205 118.700 0.062 0.000 2.701 17 N HA 0.412 5.152 4.740 0.001 0.000 0.290 17 N C 0.743 176.158 175.510 -0.157 0.000 1.338 17 N CA -0.107 52.959 53.050 0.027 0.000 0.799 17 N CB 1.500 40.059 38.487 0.120 0.000 1.491 17 N HN -0.031 nan 8.380 nan 0.000 0.540 18 S N -0.571 114.955 115.700 -0.290 0.000 2.817 18 S HA 0.246 4.716 4.470 0.001 0.000 0.262 18 S C 0.022 174.286 174.600 -0.560 0.000 1.051 18 S CA -0.589 57.202 58.200 -0.683 0.000 1.185 18 S CB -0.413 62.578 63.200 -0.350 0.000 1.152 18 S HN 0.541 nan 8.310 nan 0.000 0.653 19 I N -1.983 118.545 120.570 -0.070 0.000 2.828 19 I HA 0.981 5.152 4.170 0.001 0.000 0.302 19 I C -0.209 176.093 176.117 0.307 0.000 1.101 19 I CA -0.997 60.394 61.300 0.152 0.000 1.031 19 I CB 1.814 39.843 38.000 0.047 0.000 1.231 19 I HN 0.134 nan 8.210 nan 0.000 0.427 20 G N 2.925 111.861 108.800 0.227 0.000 2.606 20 G HA2 0.533 4.494 3.960 0.001 0.000 0.300 20 G HA3 0.533 4.494 3.960 0.001 0.000 0.300 20 G C -1.837 173.074 174.900 0.018 0.000 1.360 20 G CA -0.674 44.471 45.100 0.075 0.000 0.783 20 G HN 0.517 nan 8.290 nan 0.000 0.484 21 V N 0.899 120.793 119.914 -0.034 0.000 2.364 21 V HA 0.459 4.580 4.120 0.001 0.000 0.272 21 V C -0.100 175.966 176.094 -0.046 0.000 1.036 21 V CA -0.514 61.766 62.300 -0.033 0.000 0.880 21 V CB 0.917 32.714 31.823 -0.043 0.000 0.991 21 V HN 0.669 nan 8.190 nan 0.000 0.460 22 L N 5.576 126.785 121.223 -0.023 0.000 2.312 22 L HA 0.832 5.172 4.340 0.001 0.000 0.281 22 L C 0.217 177.078 176.870 -0.014 0.000 1.070 22 L CA 0.137 54.962 54.840 -0.024 0.000 0.805 22 L CB 1.204 43.262 42.059 -0.001 0.000 1.174 22 L HN 0.705 nan 8.230 nan 0.000 0.434 23 A N 3.238 126.050 122.820 -0.014 0.000 2.335 23 A HA 0.749 5.069 4.320 0.001 0.000 0.304 23 A C -0.319 177.269 177.584 0.006 0.000 1.118 23 A CA -0.017 52.019 52.037 -0.001 0.000 0.757 23 A CB 0.925 19.926 19.000 0.001 0.000 1.188 23 A HN 0.815 nan 8.150 nan 0.000 0.460 24 T N -0.558 114.003 114.554 0.012 0.000 2.926 24 T HA 0.765 5.115 4.350 0.001 0.000 0.289 24 T C -0.290 174.420 174.700 0.016 0.000 1.054 24 T CA -0.679 61.430 62.100 0.016 0.000 1.015 24 T CB 0.978 69.857 68.868 0.019 0.000 1.167 24 T HN 0.418 nan 8.240 nan 0.000 0.526 25 I N 1.776 122.356 120.570 0.017 0.000 2.304 25 I HA 0.329 4.499 4.170 0.001 0.000 0.291 25 I C 0.705 176.832 176.117 0.018 0.000 1.018 25 I CA -0.929 60.378 61.300 0.012 0.000 1.260 25 I CB 1.035 39.038 38.000 0.005 0.000 1.390 25 I HN 0.502 nan 8.210 nan 0.000 0.475 26 K N 3.864 124.277 120.400 0.021 0.000 2.120 26 K HA 0.089 4.410 4.320 0.001 0.000 0.245 26 K C 1.370 177.997 176.600 0.045 0.000 1.024 26 K CA -0.557 55.757 56.287 0.044 0.000 0.906 26 K CB 0.706 33.235 32.500 0.048 0.000 1.051 26 K HN 0.578 nan 8.250 nan 0.000 0.491 27 H N 2.326 121.401 119.070 0.008 0.000 2.289 27 H HA -0.177 4.379 4.556 0.000 0.000 0.296 27 H C 0.952 176.284 175.328 0.007 0.000 1.091 27 H CA 2.618 58.671 56.048 0.008 0.000 1.274 27 H CB 0.068 29.834 29.762 0.007 0.000 1.364 27 H HN 0.752 nan 8.280 nan 0.000 0.490 28 D N -0.970 119.415 120.400 -0.025 0.000 2.384 28 D HA 0.036 4.676 4.640 0.001 0.000 0.222 28 D C 1.616 177.853 176.300 -0.103 0.000 0.976 28 D CA 1.239 55.197 54.000 -0.070 0.000 0.915 28 D CB -0.517 40.323 40.800 0.067 0.000 0.896 28 D HN 0.651 nan 8.370 nan 0.000 0.523 29 G N -0.444 108.299 108.800 -0.095 0.000 2.213 29 G HA2 -0.301 3.659 3.960 0.001 0.000 0.226 29 G HA3 -0.301 3.659 3.960 0.001 0.000 0.226 29 G C 0.378 175.263 174.900 -0.025 0.000 0.992 29 G CA -0.128 44.933 45.100 -0.064 0.000 0.632 29 G HN 0.457 nan 8.290 nan 0.000 0.511 30 R N 1.318 121.812 120.500 -0.010 0.000 2.594 30 R HA 0.440 4.780 4.340 0.001 0.000 0.272 30 R C -2.383 173.921 176.300 0.007 0.000 1.074 30 R CA -1.280 54.822 56.100 0.002 0.000 1.105 30 R CB 0.447 30.753 30.300 0.010 0.000 1.008 30 R HN 0.156 nan 8.270 nan 0.000 0.472 31 P HA 0.054 nan 4.420 nan 0.000 0.277 31 P C -1.317 175.990 177.300 0.013 0.000 1.240 31 P CA -0.438 62.669 63.100 0.011 0.000 0.798 31 P CB 0.873 32.580 31.700 0.012 0.000 0.979 32 Q N 2.058 121.866 119.800 0.014 0.000 2.333 32 Q HA 0.501 4.842 4.340 0.001 0.000 0.268 32 Q C -1.595 174.411 176.000 0.010 0.000 1.007 32 Q CA -0.230 55.582 55.803 0.014 0.000 0.810 32 Q CB 0.362 29.111 28.738 0.019 0.000 1.264 32 Q HN 0.311 nan 8.270 nan 0.000 0.452 33 L N 2.278 123.506 121.223 0.007 0.000 2.334 33 L HA 0.881 5.222 4.340 0.001 0.000 0.270 33 L C -0.392 176.482 176.870 0.005 0.000 1.018 33 L CA -0.858 53.983 54.840 0.003 0.000 0.811 33 L CB 2.033 44.090 42.059 -0.002 0.000 1.271 33 L HN 0.905 nan 8.230 nan 0.000 0.443 34 S N -0.419 115.283 115.700 0.004 0.000 2.597 34 S HA 0.307 4.778 4.470 0.001 0.000 0.274 34 S C -1.423 173.184 174.600 0.012 0.000 1.132 34 S CA -1.120 57.086 58.200 0.010 0.000 0.835 34 S CB 1.046 64.256 63.200 0.017 0.000 1.092 34 S HN 0.637 nan 8.310 nan 0.000 0.457 35 N N 0.439 119.149 118.700 0.015 0.000 2.434 35 N HA 0.617 5.358 4.740 0.001 0.000 0.272 35 N C -0.448 175.085 175.510 0.039 0.000 1.040 35 N CA -0.527 52.537 53.050 0.023 0.000 0.956 35 N CB 1.482 39.978 38.487 0.016 0.000 1.108 35 N HN 0.705 nan 8.380 nan 0.000 0.481 36 V N -0.150 119.801 119.914 0.062 0.000 3.102 36 V HA 0.471 4.591 4.120 0.001 0.000 0.312 36 V C -0.757 175.410 176.094 0.122 0.000 1.135 36 V CA -1.022 61.328 62.300 0.084 0.000 1.022 36 V CB 2.034 33.910 31.823 0.089 0.000 1.056 36 V HN 0.525 nan 8.190 nan 0.000 0.436 37 Q N 1.236 121.096 119.800 0.102 0.000 2.222 37 Q HA 0.636 4.976 4.340 0.001 0.000 0.252 37 Q C -1.431 174.659 176.000 0.150 0.000 0.926 37 Q CA -0.474 55.366 55.803 0.063 0.000 0.899 37 Q CB 2.012 30.754 28.738 0.006 0.000 1.250 37 Q HN 0.904 nan 8.270 nan 0.000 0.441 38 Y N -1.931 118.396 120.300 0.044 0.000 2.644 38 Y HA 0.548 5.098 4.550 0.000 0.000 0.338 38 Y C -1.365 174.611 175.900 0.127 0.000 1.119 38 Y CA -1.230 56.914 58.100 0.073 0.000 1.060 38 Y CB 1.390 39.871 38.460 0.035 0.000 1.294 38 Y HN 0.608 nan 8.280 nan 0.000 0.472 39 H N 2.433 121.655 119.070 0.254 0.000 2.538 39 H HA 0.420 4.976 4.556 0.001 0.000 0.353 39 H C -2.193 173.382 175.328 0.412 0.000 1.109 39 H CA -1.039 55.119 56.048 0.185 0.000 1.192 39 H CB 1.877 31.704 29.762 0.109 0.000 1.555 39 H HN 0.866 nan 8.280 nan 0.000 0.518 40 F N 5.534 125.171 119.950 -0.521 0.000 2.427 40 F HA 0.159 4.686 4.527 0.001 0.000 0.348 40 F C -0.651 174.843 175.800 -0.509 0.000 1.125 40 F CA -0.936 56.882 58.000 -0.303 0.000 0.989 40 F CB 0.997 40.000 39.000 0.005 0.000 1.165 40 F HN 0.489 nan 8.300 nan 0.000 0.442 41 D N 9.281 129.359 120.400 -0.537 0.000 2.428 41 D HA 0.200 4.841 4.640 0.001 0.000 0.221 41 D C -1.728 174.103 176.300 -0.782 0.000 1.123 41 D CA -2.595 51.125 54.000 -0.466 0.000 0.869 41 D CB 1.582 42.336 40.800 -0.075 0.000 1.032 41 D HN 0.288 nan 8.370 nan 0.000 0.506 42 P HA -0.102 nan 4.420 nan 0.000 0.223 42 P C 0.860 177.993 177.300 -0.278 0.000 1.151 42 P CA 0.653 63.259 63.100 -0.823 0.000 0.787 42 P CB 0.767 32.126 31.700 -0.569 0.000 0.788 43 R N 0.661 121.047 120.500 -0.191 0.000 2.057 43 R HA 0.091 4.432 4.340 0.001 0.000 0.224 43 R C 2.378 178.660 176.300 -0.030 0.000 1.136 43 R CA 1.220 57.275 56.100 -0.074 0.000 0.968 43 R CB -0.771 29.498 30.300 -0.051 0.000 0.863 43 R HN 0.155 nan 8.270 nan 0.000 0.433 44 K N 0.802 121.184 120.400 -0.031 0.000 2.486 44 K HA 0.142 4.462 4.320 0.001 0.000 0.194 44 K C -0.229 176.410 176.600 0.064 0.000 1.033 44 K CA 0.132 56.431 56.287 0.020 0.000 1.004 44 K CB 0.111 32.629 32.500 0.029 0.000 0.798 44 K HN 0.083 nan 8.250 nan 0.000 0.495 45 L N 1.194 122.450 121.223 0.055 0.000 3.746 45 L HA -0.221 4.120 4.340 0.001 0.000 0.542 45 L C -0.982 176.030 176.870 0.236 0.000 1.268 45 L CA 0.034 55.000 54.840 0.210 0.000 0.818 45 L CB -1.525 40.706 42.059 0.287 0.000 1.472 45 L HN 0.186 nan 8.230 nan 0.000 0.843 46 L N -1.509 119.844 121.223 0.215 0.000 2.415 46 L HA 0.876 5.216 4.340 0.001 0.000 0.256 46 L C -0.493 176.527 176.870 0.249 0.000 1.010 46 L CA -0.728 54.227 54.840 0.191 0.000 0.826 46 L CB 1.849 43.987 42.059 0.131 0.000 1.405 46 L HN 0.022 nan 8.230 nan 0.000 0.410 47 I N 1.032 121.705 120.570 0.170 0.000 2.509 47 I HA 0.565 4.735 4.170 0.001 0.000 0.293 47 I C -0.673 175.541 176.117 0.162 0.000 1.020 47 I CA -0.428 60.973 61.300 0.168 0.000 1.088 47 I CB 2.063 40.061 38.000 -0.004 0.000 1.267 47 I HN 0.676 nan 8.210 nan 0.000 0.430 48 Q N 5.230 125.170 119.800 0.234 0.000 2.356 48 Q HA 0.723 5.064 4.340 0.001 0.000 0.270 48 Q C -1.153 174.978 176.000 0.219 0.000 1.058 48 Q CA -0.833 55.095 55.803 0.210 0.000 0.802 48 Q CB 3.400 32.278 28.738 0.234 0.000 1.303 48 Q HN 0.569 nan 8.270 nan 0.000 0.444 49 V N -1.736 118.275 119.914 0.162 0.000 3.130 49 V HA 0.795 4.915 4.120 0.001 0.000 0.310 49 V C -0.830 175.340 176.094 0.126 0.000 1.158 49 V CA -0.816 61.577 62.300 0.154 0.000 1.029 49 V CB 2.088 33.991 31.823 0.132 0.000 1.057 49 V HN 0.660 nan 8.190 nan 0.000 0.436 50 S N 2.223 117.996 115.700 0.123 0.000 2.451 50 S HA 0.865 5.336 4.470 0.001 0.000 0.301 50 S C -0.605 174.046 174.600 0.086 0.000 1.116 50 S CA -0.547 57.720 58.200 0.112 0.000 1.093 50 S CB 0.499 63.786 63.200 0.145 0.000 1.017 50 S HN 1.399 nan 8.310 nan 0.000 0.482 51 I N 1.403 122.012 120.570 0.066 0.000 2.827 51 I HA 0.843 5.014 4.170 0.001 0.000 0.298 51 I C -0.212 175.927 176.117 0.036 0.000 1.235 51 I CA -1.404 59.926 61.300 0.050 0.000 1.021 51 I CB 1.564 39.592 38.000 0.046 0.000 1.259 51 I HN 0.646 nan 8.210 nan 0.000 0.427 52 A N 2.756 125.593 122.820 0.029 0.000 2.406 52 A HA 0.286 4.606 4.320 0.001 0.000 0.243 52 A C 0.134 177.729 177.584 0.019 0.000 1.082 52 A CA -0.009 52.039 52.037 0.019 0.000 0.786 52 A CB 0.263 19.273 19.000 0.016 0.000 1.029 52 A HN 0.843 nan 8.150 nan 0.000 0.495 53 E N 2.073 122.281 120.200 0.014 0.000 2.415 53 E HA 0.212 4.563 4.350 0.001 0.000 0.260 53 E C -2.043 174.567 176.600 0.015 0.000 1.016 53 E CA -1.285 55.124 56.400 0.015 0.000 0.924 53 E CB 0.237 29.943 29.700 0.010 0.000 0.961 53 E HN 0.407 nan 8.360 nan 0.000 0.459 54 P HA 0.059 nan 4.420 nan 0.000 0.268 54 P C -0.817 176.493 177.300 0.016 0.000 1.204 54 P CA 0.280 63.391 63.100 0.019 0.000 0.768 54 P CB 0.681 32.395 31.700 0.023 0.000 0.842 55 R N 1.686 122.195 120.500 0.015 0.000 2.854 55 R HA 0.656 4.996 4.340 0.001 0.000 0.271 55 R C 0.418 176.725 176.300 0.012 0.000 0.994 55 R CA -0.390 55.717 56.100 0.011 0.000 0.945 55 R CB 1.863 32.168 30.300 0.007 0.000 1.194 55 R HN 0.654 nan 8.270 nan 0.000 0.476 56 A N 1.315 124.139 122.820 0.006 0.000 5.584 56 A HA -0.352 3.968 4.320 0.001 0.000 0.303 56 A C 1.135 178.728 177.584 0.015 0.000 1.923 56 A CA 1.668 53.706 52.037 0.002 0.000 0.717 56 A CB -1.183 17.818 19.000 0.002 0.000 1.281 56 A HN 0.878 nan 8.150 nan 0.000 0.379 57 K N -1.248 119.165 120.400 0.022 0.000 2.113 57 K HA -0.140 4.180 4.320 0.001 0.000 0.208 57 K C 1.967 178.602 176.600 0.058 0.000 1.047 57 K CA 1.977 58.295 56.287 0.052 0.000 0.928 57 K CB -0.427 32.104 32.500 0.050 0.000 0.716 57 K HN 0.734 nan 8.250 nan 0.000 0.446 58 T N 0.634 115.212 114.554 0.039 0.000 2.995 58 T HA -0.077 4.273 4.350 0.001 0.000 0.269 58 T C 1.642 176.364 174.700 0.036 0.000 1.091 58 T CA 0.668 62.789 62.100 0.036 0.000 1.128 58 T CB -0.062 68.822 68.868 0.027 0.000 0.891 58 T HN 0.273 nan 8.240 nan 0.000 0.492 59 R N 1.924 122.445 120.500 0.035 0.000 2.159 59 R HA -0.088 4.252 4.340 0.001 0.000 0.237 59 R C 2.285 178.609 176.300 0.041 0.000 1.131 59 R CA 1.171 57.291 56.100 0.033 0.000 0.982 59 R CB -0.431 29.885 30.300 0.026 0.000 0.868 59 R HN 0.386 nan 8.270 nan 0.000 0.453 60 N N 0.892 119.626 118.700 0.057 0.000 2.405 60 N HA -0.224 4.516 4.740 0.001 0.000 0.189 60 N C 1.717 177.251 175.510 0.040 0.000 1.021 60 N CA 0.825 53.911 53.050 0.060 0.000 0.891 60 N CB -0.085 38.447 38.487 0.073 0.000 0.955 60 N HN 0.405 nan 8.380 nan 0.000 0.443 61 L N 0.751 121.994 121.223 0.035 0.000 2.187 61 L HA -0.143 4.197 4.340 0.001 0.000 0.213 61 L C 2.319 179.206 176.870 0.028 0.000 1.100 61 L CA 1.003 55.860 54.840 0.029 0.000 0.765 61 L CB -0.178 41.898 42.059 0.028 0.000 0.904 61 L HN 0.157 nan 8.230 nan 0.000 0.437 62 R N 0.466 120.983 120.500 0.029 0.000 2.115 62 R HA -0.141 4.200 4.340 0.001 0.000 0.230 62 R C 2.178 178.493 176.300 0.026 0.000 1.111 62 R CA 1.656 57.772 56.100 0.026 0.000 0.976 62 R CB -0.391 29.924 30.300 0.025 0.000 0.870 62 R HN 0.609 nan 8.270 nan 0.000 0.445 63 R N -0.715 119.802 120.500 0.028 0.000 2.254 63 R HA 0.117 4.457 4.340 0.001 0.000 0.193 63 R C -0.182 176.131 176.300 0.022 0.000 0.929 63 R CA 0.329 56.444 56.100 0.025 0.000 1.038 63 R CB 0.355 30.672 30.300 0.029 0.000 1.009 63 R HN -0.186 nan 8.270 nan 0.000 0.512 64 D N 1.673 122.086 120.400 0.022 0.000 2.363 64 D HA 0.185 4.825 4.640 0.001 0.000 0.258 64 D C -2.050 174.263 176.300 0.020 0.000 1.259 64 D CA -2.405 51.606 54.000 0.018 0.000 0.921 64 D CB 1.807 42.613 40.800 0.010 0.000 1.201 64 D HN -0.021 nan 8.370 nan 0.000 0.524 65 P HA 0.036 nan 4.420 nan 0.000 0.249 65 P C 0.083 177.398 177.300 0.026 0.000 1.241 65 P CA -0.161 62.954 63.100 0.025 0.000 0.781 65 P CB 0.100 31.816 31.700 0.027 0.000 1.088 66 R N 0.819 121.334 120.500 0.025 0.000 2.484 66 R HA 0.431 4.771 4.340 0.001 0.000 0.293 66 R C 0.394 176.709 176.300 0.025 0.000 1.023 66 R CA 0.203 56.320 56.100 0.028 0.000 1.037 66 R CB 0.310 30.628 30.300 0.029 0.000 0.951 66 R HN 0.136 nan 8.270 nan 0.000 0.418 67 A N 1.853 124.688 122.820 0.024 0.000 2.566 67 A HA 0.730 5.051 4.320 0.001 0.000 0.292 67 A C -1.075 176.511 177.584 0.004 0.000 1.112 67 A CA -0.662 51.383 52.037 0.013 0.000 0.707 67 A CB 2.235 21.239 19.000 0.007 0.000 1.302 67 A HN 0.559 nan 8.150 nan 0.000 0.409 68 S N -0.302 115.389 115.700 -0.014 0.000 2.564 68 S HA 0.719 5.190 4.470 0.001 0.000 0.274 68 S C -1.253 173.293 174.600 -0.090 0.000 1.124 68 S CA -0.347 57.824 58.200 -0.048 0.000 0.869 68 S CB 1.617 64.816 63.200 -0.001 0.000 1.105 68 S HN 0.995 nan 8.310 nan 0.000 0.472 69 I N 2.726 123.197 120.570 -0.165 0.000 2.512 69 I HA 0.541 4.711 4.170 0.001 0.000 0.287 69 I C -1.603 174.368 176.117 -0.243 0.000 1.069 69 I CA -0.978 60.205 61.300 -0.196 0.000 1.056 69 I CB 1.045 38.888 38.000 -0.262 0.000 1.229 69 I HN 0.684 nan 8.210 nan 0.000 0.429 70 L N 8.523 129.640 121.223 -0.177 0.000 2.289 70 L HA 0.669 5.010 4.340 0.001 0.000 0.285 70 L C -1.403 175.391 176.870 -0.128 0.000 1.049 70 L CA -0.392 54.358 54.840 -0.149 0.000 0.804 70 L CB 1.511 43.505 42.059 -0.109 0.000 1.195 70 L HN 0.447 nan 8.230 nan 0.000 0.428 71 V N 3.955 123.803 119.914 -0.109 0.000 2.487 71 V HA 0.365 4.485 4.120 0.001 0.000 0.298 71 V C -0.690 175.412 176.094 0.013 0.000 1.028 71 V CA -0.886 61.376 62.300 -0.063 0.000 0.860 71 V CB 1.737 33.484 31.823 -0.128 0.000 0.991 71 V HN 0.683 nan 8.190 nan 0.000 0.427 72 D N 3.001 123.417 120.400 0.027 0.000 2.345 72 D HA 0.553 5.193 4.640 0.001 0.000 0.247 72 D C 0.342 176.662 176.300 0.033 0.000 1.108 72 D CA 0.175 54.199 54.000 0.040 0.000 0.894 72 D CB 2.166 42.965 40.800 0.000 0.000 1.203 72 D HN 0.712 nan 8.370 nan 0.000 0.430 73 A N 1.422 124.267 122.820 0.042 0.000 2.257 73 A HA 0.175 4.495 4.320 0.001 0.000 0.290 73 A C 1.042 178.631 177.584 0.008 0.000 1.201 73 A CA -0.415 51.636 52.037 0.023 0.000 0.863 73 A CB 0.355 19.372 19.000 0.029 0.000 1.256 73 A HN 0.686 nan 8.150 nan 0.000 0.506 74 D N -1.003 119.400 120.400 0.005 0.000 2.350 74 D HA -0.045 4.596 4.640 0.001 0.000 0.213 74 D C -0.220 176.075 176.300 -0.009 0.000 1.031 74 D CA 0.534 54.531 54.000 -0.005 0.000 0.861 74 D CB -0.119 40.680 40.800 -0.002 0.000 0.926 74 D HN 0.563 nan 8.370 nan 0.000 0.520 75 D N 0.741 121.142 120.400 0.003 0.000 2.430 75 D HA 0.132 4.772 4.640 0.001 0.000 0.285 75 D C 1.745 178.033 176.300 -0.021 0.000 1.210 75 D CA 0.025 54.030 54.000 0.008 0.000 1.080 75 D CB -0.391 40.432 40.800 0.039 0.000 1.134 75 D HN -0.064 nan 8.370 nan 0.000 0.562 76 G N -1.332 107.469 108.800 0.003 0.000 2.424 76 G HA2 -0.140 3.820 3.960 0.001 0.000 0.214 76 G HA3 -0.140 3.820 3.960 0.001 0.000 0.214 76 G C 0.777 175.509 174.900 -0.280 0.000 1.202 76 G CA 0.282 45.321 45.100 -0.102 0.000 0.793 76 G HN 0.563 nan 8.290 nan 0.000 0.534 77 W N 0.564 121.895 121.300 0.052 0.000 2.741 77 W HA 0.468 5.128 4.660 0.000 0.000 0.317 77 W C 0.926 177.546 176.519 0.168 0.000 1.029 77 W CA -0.489 56.910 57.345 0.090 0.000 1.511 77 W CB 0.216 29.729 29.460 0.089 0.000 1.025 77 W HN -0.081 nan 8.180 nan 0.000 0.554 78 S N 1.711 117.580 115.700 0.282 0.000 2.563 78 S HA 0.197 4.667 4.470 0.001 0.000 0.284 78 S C -0.615 174.127 174.600 0.235 0.000 1.331 78 S CA 0.412 58.724 58.200 0.186 0.000 1.047 78 S CB -0.136 63.107 63.200 0.072 0.000 0.859 78 S HN 0.217 nan 8.310 nan 0.000 0.514 79 Y N -1.741 118.566 120.300 0.011 0.000 2.662 79 Y HA 0.702 5.252 4.550 0.000 0.000 0.334 79 Y C -0.996 174.845 175.900 -0.097 0.000 1.185 79 Y CA -1.491 56.583 58.100 -0.042 0.000 1.074 79 Y CB 0.519 38.962 38.460 -0.029 0.000 1.330 79 Y HN 0.690 nan 8.280 nan 0.000 0.458 80 A N 1.435 124.187 122.820 -0.113 0.000 2.413 80 A HA 0.885 5.205 4.320 0.001 0.000 0.307 80 A C -1.892 175.528 177.584 -0.274 0.000 1.087 80 A CA -0.942 50.925 52.037 -0.284 0.000 0.750 80 A CB 1.808 20.644 19.000 -0.274 0.000 1.296 80 A HN 0.974 nan 8.150 nan 0.000 0.423 81 V N 1.154 120.763 119.914 -0.508 0.000 2.525 81 V HA 0.647 4.768 4.120 0.001 0.000 0.299 81 V C 0.265 175.971 176.094 -0.648 0.000 1.034 81 V CA -0.371 61.551 62.300 -0.630 0.000 0.863 81 V CB 1.377 32.555 31.823 -1.076 0.000 0.999 81 V HN 1.286 nan 8.190 nan 0.000 0.423 82 A N 3.966 126.499 122.820 -0.480 0.000 2.274 82 A HA 0.746 5.067 4.320 0.001 0.000 0.309 82 A C -0.243 177.180 177.584 -0.269 0.000 1.226 82 A CA -0.381 51.403 52.037 -0.421 0.000 0.853 82 A CB 0.679 19.426 19.000 -0.422 0.000 1.146 82 A HN 0.844 nan 8.150 nan 0.000 0.518 83 E N 1.517 121.607 120.200 -0.184 0.000 2.212 83 E HA 0.668 5.018 4.350 0.001 0.000 0.268 83 E C 0.042 176.646 176.600 0.007 0.000 0.902 83 E CA -0.343 56.044 56.400 -0.022 0.000 0.779 83 E CB 1.942 31.724 29.700 0.138 0.000 1.172 83 E HN 0.994 nan 8.360 nan 0.000 0.409 84 G N 0.930 109.749 108.800 0.030 0.000 2.430 84 G HA2 0.221 4.181 3.960 0.001 0.000 0.300 84 G HA3 0.221 4.181 3.960 0.001 0.000 0.300 84 G C -1.341 173.585 174.900 0.044 0.000 1.330 84 G CA -0.631 44.498 45.100 0.047 0.000 0.813 84 G HN 0.360 nan 8.290 nan 0.000 0.487 85 T N 1.254 115.837 114.554 0.048 0.000 2.770 85 T HA 0.643 4.993 4.350 0.001 0.000 0.297 85 T C 0.602 175.325 174.700 0.039 0.000 0.997 85 T CA 0.429 62.554 62.100 0.042 0.000 0.949 85 T CB 0.929 69.823 68.868 0.042 0.000 0.941 85 T HN 1.095 nan 8.240 nan 0.000 0.457 86 A N 4.241 127.081 122.820 0.034 0.000 2.445 86 A HA 0.410 4.730 4.320 0.001 0.000 0.242 86 A C 0.205 177.811 177.584 0.037 0.000 1.075 86 A CA -0.326 51.733 52.037 0.036 0.000 0.777 86 A CB 0.299 19.319 19.000 0.032 0.000 1.013 86 A HN 0.804 nan 8.150 nan 0.000 0.493 87 Q N 0.489 120.314 119.800 0.041 0.000 2.316 87 Q HA 0.611 4.951 4.340 0.001 0.000 0.264 87 Q C -1.633 174.392 176.000 0.040 0.000 0.987 87 Q CA -0.596 55.230 55.803 0.039 0.000 0.852 87 Q CB 1.989 30.752 28.738 0.042 0.000 1.287 87 Q HN 0.560 nan 8.270 nan 0.000 0.448 88 L N 1.410 122.654 121.223 0.035 0.000 2.362 88 L HA 0.458 4.799 4.340 0.001 0.000 0.271 88 L C 0.352 177.240 176.870 0.031 0.000 1.002 88 L CA -0.428 54.433 54.840 0.035 0.000 0.818 88 L CB 2.013 44.091 42.059 0.032 0.000 1.298 88 L HN 0.713 nan 8.230 nan 0.000 0.420 89 T N -0.172 114.401 114.554 0.032 0.000 2.816 89 T HA 0.606 4.957 4.350 0.001 0.000 0.282 89 T C -2.413 172.300 174.700 0.022 0.000 0.993 89 T CA -1.538 60.578 62.100 0.027 0.000 0.994 89 T CB 1.061 69.946 68.868 0.028 0.000 1.025 89 T HN 0.379 nan 8.240 nan 0.000 0.529 90 P HA 0.307 nan 4.420 nan 0.000 0.274 90 P C -2.622 174.685 177.300 0.012 0.000 1.246 90 P CA -1.743 61.364 63.100 0.013 0.000 0.795 90 P CB -0.552 31.153 31.700 0.010 0.000 1.006 91 P HA 0.062 nan 4.420 nan 0.000 0.271 91 P C -0.364 176.935 177.300 -0.001 0.000 1.218 91 P CA 0.002 63.105 63.100 0.005 0.000 0.780 91 P CB 0.294 31.997 31.700 0.004 0.000 0.901 92 A N 2.393 125.209 122.820 -0.007 0.000 2.520 92 A HA 0.372 4.692 4.320 0.001 0.000 0.245 92 A C 1.188 178.763 177.584 -0.016 0.000 1.072 92 A CA 0.524 52.551 52.037 -0.015 0.000 0.761 92 A CB -0.539 18.442 19.000 -0.031 0.000 1.004 92 A HN 0.631 nan 8.150 nan 0.000 0.499 93 A N 1.828 124.639 122.820 -0.014 0.000 2.340 93 A HA 0.656 4.976 4.320 0.001 0.000 0.213 93 A C 0.862 178.438 177.584 -0.014 0.000 1.299 93 A CA 0.930 52.959 52.037 -0.013 0.000 0.994 93 A CB 0.072 19.067 19.000 -0.008 0.000 1.132 93 A HN 2.060 nan 8.150 nan 0.000 0.519 94 A N 0.316 123.126 122.820 -0.016 0.000 2.393 94 A HA 0.690 5.011 4.320 0.001 0.000 0.306 94 A C -2.171 175.402 177.584 -0.019 0.000 1.050 94 A CA -1.501 50.527 52.037 -0.015 0.000 0.724 94 A CB 0.941 19.934 19.000 -0.012 0.000 1.248 94 A HN -0.038 nan 8.150 nan 0.000 0.424 95 P HA -0.155 nan 4.420 nan 0.000 0.222 95 P C 0.136 177.426 177.300 -0.017 0.000 1.142 95 P CA 1.721 64.810 63.100 -0.019 0.000 0.788 95 P CB 0.171 31.864 31.700 -0.012 0.000 0.767 96 D N -1.124 119.266 120.400 -0.018 0.000 2.563 96 D HA 0.021 4.661 4.640 0.001 0.000 0.237 96 D C -0.070 176.217 176.300 -0.022 0.000 1.282 96 D CA -0.318 53.669 54.000 -0.022 0.000 0.816 96 D CB -0.318 40.470 40.800 -0.021 0.000 1.066 96 D HN 0.120 nan 8.370 nan 0.000 0.501 97 D N 0.194 120.583 120.400 -0.018 0.000 2.384 97 D HA -0.017 4.623 4.640 0.001 0.000 0.244 97 D C 0.891 177.182 176.300 -0.015 0.000 1.251 97 D CA -0.322 53.669 54.000 -0.015 0.000 0.961 97 D CB 0.882 41.676 40.800 -0.011 0.000 1.116 97 D HN -0.339 nan 8.370 nan 0.000 0.484 98 D N -0.497 119.897 120.400 -0.011 0.000 2.182 98 D HA -0.133 4.507 4.640 0.001 0.000 0.201 98 D C 1.799 178.097 176.300 -0.003 0.000 0.986 98 D CA 1.518 55.513 54.000 -0.009 0.000 0.847 98 D CB -0.416 40.381 40.800 -0.005 0.000 0.942 98 D HN 0.494 nan 8.370 nan 0.000 0.467 99 T N 0.508 115.062 114.554 0.001 0.000 2.737 99 T HA -0.084 4.266 4.350 0.001 0.000 0.265 99 T C 2.293 177.003 174.700 0.015 0.000 1.038 99 T CA 0.780 62.886 62.100 0.010 0.000 1.144 99 T CB -0.270 68.602 68.868 0.008 0.000 0.866 99 T HN -0.027 nan 8.240 nan 0.000 0.434 100 V N 1.799 121.715 119.914 0.003 0.000 2.295 100 V HA -0.144 3.976 4.120 0.001 0.000 0.246 100 V C 2.696 178.802 176.094 0.021 0.000 1.049 100 V CA 1.537 63.844 62.300 0.011 0.000 1.024 100 V CB -0.553 31.263 31.823 -0.012 0.000 0.648 100 V HN 0.402 nan 8.190 nan 0.000 0.447 101 E N 0.433 120.622 120.200 -0.018 0.000 2.085 101 E HA -0.228 4.123 4.350 0.001 0.000 0.194 101 E C 2.364 178.941 176.600 -0.039 0.000 0.994 101 E CA 1.647 58.013 56.400 -0.057 0.000 0.801 101 E CB -0.569 29.096 29.700 -0.059 0.000 0.743 101 E HN 0.593 nan 8.360 nan 0.000 0.453 102 A N 0.856 123.674 122.820 -0.003 0.000 1.933 102 A HA -0.112 4.209 4.320 0.001 0.000 0.218 102 A C 2.348 179.966 177.584 0.056 0.000 1.175 102 A CA 0.990 53.036 52.037 0.016 0.000 0.628 102 A CB -0.589 18.427 19.000 0.026 0.000 0.814 102 A HN 0.194 nan 8.150 nan 0.000 0.444 103 L N -0.667 120.622 121.223 0.110 0.000 2.291 103 L HA -0.044 4.296 4.340 0.001 0.000 0.214 103 L C 2.224 179.290 176.870 0.327 0.000 1.120 103 L CA 0.478 55.459 54.840 0.235 0.000 0.799 103 L CB -0.307 41.904 42.059 0.254 0.000 0.925 103 L HN 0.379 nan 8.230 nan 0.000 0.446 104 I N -0.217 120.444 120.570 0.151 0.000 2.286 104 I HA -0.221 3.949 4.170 0.001 0.000 0.245 104 I C 2.715 178.755 176.117 -0.129 0.000 1.104 104 I CA 1.071 62.278 61.300 -0.155 0.000 1.397 104 I CB -0.326 37.369 38.000 -0.508 0.000 1.072 104 I HN 0.180 nan 8.210 nan 0.000 0.417 105 A N 0.535 123.305 122.820 -0.083 0.000 1.969 105 A HA -0.174 4.146 4.320 0.001 0.000 0.218 105 A C 2.201 179.770 177.584 -0.025 0.000 1.169 105 A CA 1.220 53.218 52.037 -0.064 0.000 0.635 105 A CB -0.561 18.400 19.000 -0.066 0.000 0.810 105 A HN 0.383 nan 8.150 nan 0.000 0.445 106 L N -1.809 119.436 121.223 0.037 0.000 2.072 106 L HA -0.062 4.278 4.340 0.001 0.000 0.205 106 L C 2.224 179.138 176.870 0.074 0.000 1.079 106 L CA 2.098 56.960 54.840 0.037 0.000 0.752 106 L CB -0.951 41.181 42.059 0.121 0.000 0.906 106 L HN 0.482 nan 8.230 nan 0.000 0.436 107 Y N 0.482 120.815 120.300 0.055 0.000 2.181 107 Y HA -0.234 4.317 4.550 0.001 0.000 0.288 107 Y C 2.689 178.625 175.900 0.060 0.000 1.146 107 Y CA 1.881 60.017 58.100 0.060 0.000 1.164 107 Y CB -0.146 38.283 38.460 -0.052 0.000 0.982 107 Y HN 0.153 nan 8.280 nan 0.000 0.515 108 R N -0.146 120.538 120.500 0.308 0.000 2.081 108 R HA -0.172 4.168 4.340 0.001 0.000 0.235 108 R C 2.042 178.357 176.300 0.026 0.000 1.131 108 R CA 1.361 57.589 56.100 0.215 0.000 0.960 108 R CB -0.372 30.023 30.300 0.157 0.000 0.856 108 R HN 0.378 nan 8.270 nan 0.000 0.436 109 N N 0.635 119.286 118.700 -0.082 0.000 2.120 109 N HA -0.125 4.616 4.740 0.001 0.000 0.188 109 N C 1.816 177.273 175.510 -0.089 0.000 1.024 109 N CA 1.310 54.235 53.050 -0.207 0.000 0.852 109 N CB 0.003 38.070 38.487 -0.700 0.000 1.003 109 N HN 0.240 nan 8.380 nan 0.000 0.424 110 I N 0.039 120.548 120.570 -0.102 0.000 2.296 110 I HA -0.070 4.100 4.170 0.001 0.000 0.242 110 I C 2.096 178.106 176.117 -0.179 0.000 1.087 110 I CA 0.858 62.095 61.300 -0.105 0.000 1.393 110 I CB -0.050 37.871 38.000 -0.132 0.000 1.093 110 I HN 0.028 nan 8.210 nan 0.000 0.421 111 A N -0.366 122.264 122.820 -0.316 0.000 1.984 111 A HA 0.564 4.884 4.320 0.001 0.000 0.203 111 A C 1.177 178.691 177.584 -0.116 0.000 1.292 111 A CA 0.849 52.696 52.037 -0.317 0.000 0.782 111 A CB 0.061 18.647 19.000 -0.691 0.000 0.924 111 A HN 0.490 nan 8.150 nan 0.000 0.475 112 G N -0.668 108.132 108.800 -0.001 0.000 2.297 112 G HA2 0.116 4.076 3.960 0.001 0.000 0.209 112 G HA3 0.116 4.076 3.960 0.001 0.000 0.209 112 G C -1.054 174.008 174.900 0.270 0.000 1.267 112 G CA -0.152 45.015 45.100 0.112 0.000 1.127 112 G HN 0.375 nan 8.290 nan 0.000 0.498 113 E N 0.561 120.869 120.200 0.180 0.000 2.217 113 E HA 0.490 4.840 4.350 0.001 0.000 0.279 113 E C 0.337 176.883 176.600 -0.089 0.000 1.068 113 E CA -0.038 56.464 56.400 0.170 0.000 0.882 113 E CB -0.011 29.763 29.700 0.123 0.000 1.039 113 E HN 0.641 nan 8.360 nan 0.000 0.418 114 H N 2.555 121.188 119.070 -0.729 0.000 2.707 114 H HA 0.106 4.662 4.556 0.001 0.000 0.359 114 H C 1.005 175.795 175.328 -0.896 0.000 1.113 114 H CA 0.416 55.775 56.048 -1.149 0.000 1.422 114 H CB 0.987 29.279 29.762 -2.450 0.000 1.443 114 H HN 0.572 nan 8.280 nan 0.000 0.591 115 S N 1.947 117.350 115.700 -0.495 0.000 2.351 115 S HA -0.178 4.293 4.470 0.001 0.000 0.220 115 S C 0.331 174.849 174.600 -0.136 0.000 1.035 115 S CA 1.727 59.780 58.200 -0.245 0.000 1.031 115 S CB -0.041 63.025 63.200 -0.224 0.000 0.928 115 S HN 0.789 nan 8.310 nan 0.000 0.433 116 D N -1.112 119.319 120.400 0.052 0.000 2.420 116 D HA 0.277 4.918 4.640 0.001 0.000 0.255 116 D C -0.114 176.063 176.300 -0.205 0.000 1.185 116 D CA -0.623 53.347 54.000 -0.050 0.000 0.904 116 D CB 0.042 40.850 40.800 0.014 0.000 1.102 116 D HN 0.223 nan 8.370 nan 0.000 0.534 117 W N 2.031 123.242 121.300 -0.148 0.000 2.350 117 W HA -0.106 4.555 4.660 0.001 0.000 0.289 117 W C 1.525 177.963 176.519 -0.136 0.000 1.215 117 W CA 0.187 57.383 57.345 -0.248 0.000 1.236 117 W CB 0.249 29.619 29.460 -0.151 0.000 1.130 117 W HN 0.417 nan 8.180 nan 0.000 0.541 118 D N -0.160 120.324 120.400 0.140 0.000 2.178 118 D HA -0.179 4.461 4.640 0.001 0.000 0.202 118 D C 1.450 177.777 176.300 0.045 0.000 0.974 118 D CA 1.536 55.586 54.000 0.083 0.000 0.841 118 D CB -0.404 40.430 40.800 0.058 0.000 0.953 118 D HN 0.195 nan 8.370 nan 0.000 0.478 119 D N -0.345 120.067 120.400 0.021 0.000 2.123 119 D HA -0.168 4.472 4.640 0.001 0.000 0.200 119 D C 1.955 178.257 176.300 0.004 0.000 0.976 119 D CA 0.564 54.574 54.000 0.016 0.000 0.831 119 D CB -0.181 40.646 40.800 0.046 0.000 0.974 119 D HN 0.137 nan 8.370 nan 0.000 0.469 120 Y N 1.567 121.738 120.300 -0.215 0.000 2.097 120 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 120 Y C 2.357 178.229 175.900 -0.046 0.000 1.152 120 Y CA 2.010 59.989 58.100 -0.201 0.000 1.136 120 Y CB -0.190 38.038 38.460 -0.386 0.000 0.975 120 Y HN -0.121 nan 8.280 nan 0.000 0.498 121 R N -0.208 120.320 120.500 0.047 0.000 2.094 121 R HA -0.277 4.063 4.340 0.001 0.000 0.239 121 R C 2.275 178.523 176.300 -0.086 0.000 1.137 121 R CA 2.143 58.228 56.100 -0.025 0.000 0.943 121 R CB -0.572 29.752 30.300 0.039 0.000 0.850 121 R HN 0.557 nan 8.270 nan 0.000 0.433 122 Q N 0.377 120.146 119.800 -0.052 0.000 2.167 122 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 122 Q C 1.844 177.800 176.000 -0.074 0.000 0.970 122 Q CA 1.748 57.522 55.803 -0.048 0.000 0.855 122 Q CB -0.300 28.425 28.738 -0.022 0.000 0.911 122 Q HN 0.289 nan 8.270 nan 0.000 0.438 123 A N 0.520 123.276 122.820 -0.108 0.000 1.969 123 A HA -0.038 4.282 4.320 0.001 0.000 0.218 123 A C 2.053 179.540 177.584 -0.161 0.000 1.169 123 A CA 1.508 53.476 52.037 -0.116 0.000 0.635 123 A CB -0.413 18.522 19.000 -0.109 0.000 0.810 123 A HN 0.380 nan 8.150 nan 0.000 0.445 124 M N -0.497 118.949 119.600 -0.258 0.000 2.132 124 M HA -0.063 4.418 4.480 0.001 0.000 0.263 124 M C 2.200 178.431 176.300 -0.114 0.000 1.065 124 M CA 1.175 56.338 55.300 -0.228 0.000 1.122 124 M CB -1.308 31.115 32.600 -0.296 0.000 1.365 124 M HN 0.233 nan 8.290 nan 0.000 0.411 125 V N 0.114 119.972 119.914 -0.093 0.000 2.295 125 V HA -0.234 3.886 4.120 0.001 0.000 0.246 125 V C 2.386 178.455 176.094 -0.042 0.000 1.049 125 V CA 2.098 64.365 62.300 -0.054 0.000 1.024 125 V CB -1.249 30.549 31.823 -0.042 0.000 0.648 125 V HN 0.449 nan 8.190 nan 0.000 0.447 126 T N -0.696 113.831 114.554 -0.045 0.000 2.803 126 T HA -0.205 4.146 4.350 0.001 0.000 0.269 126 T C 1.443 176.127 174.700 -0.026 0.000 1.052 126 T CA 1.805 63.887 62.100 -0.031 0.000 1.136 126 T CB -0.292 68.559 68.868 -0.028 0.000 0.864 126 T HN 0.402 nan 8.240 nan 0.000 0.467 127 D N 0.189 120.569 120.400 -0.034 0.000 2.368 127 D HA 0.143 4.783 4.640 0.001 0.000 0.218 127 D C 0.329 176.619 176.300 -0.016 0.000 1.112 127 D CA -0.240 53.747 54.000 -0.021 0.000 0.834 127 D CB -0.079 40.708 40.800 -0.021 0.000 0.953 127 D HN 0.160 nan 8.370 nan 0.000 0.505 128 R N 0.354 120.842 120.500 -0.020 0.000 3.502 128 R HA -0.206 4.135 4.340 0.001 0.000 0.266 128 R C -0.163 176.132 176.300 -0.008 0.000 1.077 128 R CA 0.284 56.377 56.100 -0.013 0.000 0.718 128 R CB -1.375 28.923 30.300 -0.005 0.000 1.120 128 R HN 0.092 nan 8.270 nan 0.000 0.457 129 R N 0.788 121.277 120.500 -0.018 0.000 2.583 129 R HA 0.089 4.429 4.340 0.001 0.000 0.274 129 R C 0.122 176.427 176.300 0.008 0.000 0.998 129 R CA 0.427 56.522 56.100 -0.007 0.000 1.081 129 R CB 0.635 30.917 30.300 -0.030 0.000 0.940 129 R HN 0.025 nan 8.270 nan 0.000 0.413 130 V N 5.223 125.152 119.914 0.025 0.000 2.680 130 V HA 0.353 4.473 4.120 0.001 0.000 0.309 130 V C 0.062 176.186 176.094 0.050 0.000 1.052 130 V CA -0.862 61.457 62.300 0.033 0.000 0.908 130 V CB 2.301 34.142 31.823 0.030 0.000 1.001 130 V HN 0.571 nan 8.190 nan 0.000 0.431 131 L N 5.325 126.581 121.223 0.055 0.000 2.255 131 L HA 0.570 4.910 4.340 0.001 0.000 0.289 131 L C -0.557 176.354 176.870 0.067 0.000 1.046 131 L CA -0.386 54.497 54.840 0.072 0.000 0.816 131 L CB 0.924 43.027 42.059 0.074 0.000 1.197 131 L HN 0.629 nan 8.230 nan 0.000 0.427 132 L N 4.868 126.135 121.223 0.073 0.000 2.275 132 L HA 0.434 4.775 4.340 0.001 0.000 0.288 132 L C -0.506 176.411 176.870 0.077 0.000 1.046 132 L CA -0.072 54.807 54.840 0.066 0.000 0.805 132 L CB 1.417 43.512 42.059 0.059 0.000 1.193 132 L HN 0.531 nan 8.230 nan 0.000 0.426 133 T N 6.390 120.986 114.554 0.069 0.000 2.772 133 T HA 0.360 4.711 4.350 0.001 0.000 0.288 133 T C -0.555 174.184 174.700 0.065 0.000 0.994 133 T CA -0.213 61.934 62.100 0.078 0.000 0.951 133 T CB 1.088 70.002 68.868 0.076 0.000 0.933 133 T HN 0.414 nan 8.240 nan 0.000 0.447 134 L N 7.777 129.039 121.223 0.064 0.000 2.360 134 L HA 0.436 4.776 4.340 0.001 0.000 0.265 134 L C -2.357 174.545 176.870 0.055 0.000 1.066 134 L CA -2.155 52.711 54.840 0.044 0.000 0.929 134 L CB 0.571 42.636 42.059 0.010 0.000 1.306 134 L HN 0.265 nan 8.230 nan 0.000 0.434 135 P HA 0.089 nan 4.420 nan 0.000 0.271 135 P C -0.156 177.195 177.300 0.085 0.000 1.220 135 P CA 0.069 63.222 63.100 0.090 0.000 0.768 135 P CB 0.723 32.477 31.700 0.089 0.000 0.848 136 I N 2.563 123.192 120.570 0.099 0.000 2.494 136 I HA -0.056 4.114 4.170 0.001 0.000 0.289 136 I C 1.482 177.711 176.117 0.185 0.000 1.106 136 I CA 0.475 61.800 61.300 0.040 0.000 1.369 136 I CB -0.040 37.911 38.000 -0.081 0.000 1.410 136 I HN 0.351 nan 8.210 nan 0.000 0.523 137 S N 4.096 119.886 115.700 0.149 0.000 2.412 137 S HA 0.025 4.495 4.470 0.001 0.000 0.223 137 S C 0.431 175.287 174.600 0.428 0.000 1.048 137 S CA 0.502 58.868 58.200 0.277 0.000 0.954 137 S CB 0.072 63.380 63.200 0.180 0.000 0.840 137 S HN 0.699 nan 8.310 nan 0.000 0.503 138 H N -0.148 118.971 119.070 0.083 0.000 2.851 138 H HA 0.625 5.181 4.556 0.000 0.000 0.372 138 H C -2.080 173.135 175.328 -0.187 0.000 1.158 138 H CA -0.555 55.553 56.048 0.100 0.000 1.159 138 H CB 1.779 31.635 29.762 0.157 0.000 1.757 138 H HN -0.008 nan 8.280 nan 0.000 0.546 139 V N 6.012 125.581 119.914 -0.576 0.000 2.525 139 V HA 0.261 4.381 4.120 0.001 0.000 0.299 139 V C -1.165 174.659 176.094 -0.451 0.000 1.034 139 V CA -0.631 61.293 62.300 -0.628 0.000 0.863 139 V CB 1.008 32.404 31.823 -0.712 0.000 0.999 139 V HN 0.668 nan 8.190 nan 0.000 0.423 140 Y N 2.512 122.509 120.300 -0.506 0.000 2.705 140 Y HA 1.053 5.603 4.550 0.000 0.000 0.332 140 Y C 0.236 175.976 175.900 -0.266 0.000 1.157 140 Y CA -0.597 57.307 58.100 -0.326 0.000 1.091 140 Y CB 1.714 40.013 38.460 -0.269 0.000 1.301 140 Y HN 1.062 nan 8.280 nan 0.000 0.488 141 G N -0.061 108.688 108.800 -0.085 0.000 2.302 141 G HA2 0.293 4.253 3.960 0.001 0.000 0.276 141 G HA3 0.293 4.253 3.960 0.001 0.000 0.276 141 G C -2.700 171.880 174.900 -0.534 0.000 1.316 141 G CA -0.642 44.132 45.100 -0.544 0.000 0.988 141 G HN 1.002 nan 8.290 nan 0.000 0.479 142 L N 1.935 122.630 121.223 -0.879 0.000 2.318 142 L HA 0.691 5.031 4.340 0.001 0.000 0.277 142 L C -2.298 174.417 176.870 -0.258 0.000 1.008 142 L CA -2.107 52.498 54.840 -0.391 0.000 0.846 142 L CB 1.466 43.395 42.059 -0.216 0.000 1.220 142 L HN 0.327 nan 8.230 nan 0.000 0.423 143 P HA 0.262 nan 4.420 nan 0.000 0.271 143 P C -2.620 174.658 177.300 -0.036 0.000 1.216 143 P CA -0.950 62.097 63.100 -0.089 0.000 0.771 143 P CB -0.121 31.543 31.700 -0.059 0.000 0.864 144 P HA 0.217 nan 4.420 nan 0.000 0.276 144 P C 0.060 177.366 177.300 0.010 0.000 1.244 144 P CA 0.020 63.127 63.100 0.010 0.000 0.801 144 P CB 0.970 32.677 31.700 0.012 0.000 1.006 145 G N 0.412 109.224 108.800 0.020 0.000 2.753 145 G HA2 0.513 4.473 3.960 0.001 0.000 0.285 145 G HA3 0.513 4.473 3.960 0.001 0.000 0.285 145 G C -0.588 174.322 174.900 0.017 0.000 1.344 145 G CA -1.065 44.045 45.100 0.017 0.000 1.050 145 G HN 0.545 nan 8.290 nan 0.000 0.532 146 M N 1.071 120.681 119.600 0.015 0.000 2.252 146 M HA 0.341 4.822 4.480 0.001 0.000 0.348 146 M C 0.514 176.824 176.300 0.016 0.000 1.334 146 M CA 0.302 55.611 55.300 0.014 0.000 1.071 146 M CB 0.171 32.779 32.600 0.012 0.000 1.763 146 M HN 0.720 nan 8.290 nan 0.000 0.452 147 R N 0.000 120.509 120.500 0.014 0.000 2.786 147 R HA 0.000 4.340 4.340 0.001 0.000 0.208 147 R CA 0.000 56.109 56.100 0.014 0.000 0.921 147 R CB 0.000 30.310 30.300 0.017 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535