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 2a8q_1_B DATA FIRST_RESID 18 DATA SEQUENCE PRNISREESL QLEGYKHACH ALLHAPSQAK LFDRVPIRRV LLMMMRFDGR DATA SEQUENCE LGFPGGFVDT RDISLEEGLK RELEEELGPA LATVEVTEDD YRSSQVREHP DATA SEQUENCE QKCVTHFYIK ELKLEEIERI EAEAVNAKDH GLEVMGLIRV PLYTLRDRVG DATA SEQUENCE GLPAFLXNNF IGNSKSQLLY ALRSLKLLRE DQIQEVLKAS H 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.294 177.300 -0.009 0.000 1.155 18 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 18 P CB 0.000 31.709 31.700 0.016 0.000 0.726 19 R N 1.415 121.909 120.500 -0.010 0.000 1.383 19 R HA -0.069 4.271 4.340 0.000 0.000 0.410 19 R C -0.729 175.557 176.300 -0.024 0.000 1.316 19 R CA 0.012 56.105 56.100 -0.012 0.000 1.123 19 R CB -0.883 29.413 30.300 -0.007 0.000 3.323 19 R HN 0.484 nan 8.270 nan 0.000 0.492 20 N N 3.222 121.910 118.700 -0.021 0.000 2.439 20 N HA 0.210 4.950 4.740 0.000 0.000 0.243 20 N C 0.196 175.702 175.510 -0.007 0.000 1.088 20 N CA -0.036 53.001 53.050 -0.022 0.000 0.940 20 N CB 0.758 39.234 38.487 -0.019 0.000 1.180 20 N HN 0.401 nan 8.380 nan 0.000 0.505 21 I N 0.646 121.214 120.570 -0.005 0.000 2.566 21 I HA 0.159 4.330 4.170 0.000 0.000 0.303 21 I C 0.756 176.901 176.117 0.046 0.000 0.983 21 I CA -0.416 60.887 61.300 0.004 0.000 1.235 21 I CB 1.258 39.242 38.000 -0.026 0.000 1.386 21 I HN 0.273 nan 8.210 nan 0.000 0.494 22 S N 5.443 121.169 115.700 0.042 0.000 2.573 22 S HA 0.079 4.549 4.470 0.000 0.000 0.277 22 S C 1.368 176.019 174.600 0.086 0.000 1.346 22 S CA 0.000 58.239 58.200 0.064 0.000 1.034 22 S CB 0.806 64.024 63.200 0.029 0.000 0.879 22 S HN 0.820 nan 8.310 nan 0.000 0.528 23 R N 2.045 122.594 120.500 0.082 0.000 2.080 23 R HA -0.134 4.206 4.340 0.000 0.000 0.236 23 R C 2.165 178.435 176.300 -0.050 0.000 1.137 23 R CA 2.163 58.244 56.100 -0.032 0.000 0.943 23 R CB -0.560 29.470 30.300 -0.451 0.000 0.846 23 R HN 0.917 nan 8.270 nan 0.000 0.431 24 E N -0.413 119.747 120.200 -0.066 0.000 2.077 24 E HA -0.236 4.114 4.350 0.000 0.000 0.193 24 E C 2.072 178.660 176.600 -0.021 0.000 0.989 24 E CA 1.789 58.156 56.400 -0.055 0.000 0.800 24 E CB 0.066 29.737 29.700 -0.049 0.000 0.746 24 E HN 0.607 nan 8.360 nan 0.000 0.452 25 E N 0.326 120.521 120.200 -0.007 0.000 2.107 25 E HA -0.150 4.200 4.350 0.000 0.000 0.191 25 E C 1.884 178.478 176.600 -0.009 0.000 0.982 25 E CA 1.339 57.733 56.400 -0.009 0.000 0.809 25 E CB -0.911 28.782 29.700 -0.013 0.000 0.756 25 E HN 0.444 nan 8.360 nan 0.000 0.459 26 S N 0.338 116.052 115.700 0.024 0.000 2.382 26 S HA -0.056 4.414 4.470 0.000 0.000 0.228 26 S C 2.202 176.897 174.600 0.159 0.000 1.027 26 S CA 1.275 59.509 58.200 0.057 0.000 0.991 26 S CB -0.378 62.926 63.200 0.173 0.000 0.823 26 S HN 0.469 nan 8.310 nan 0.000 0.469 27 L N 0.644 121.940 121.223 0.121 0.000 2.201 27 L HA -0.013 4.327 4.340 0.000 0.000 0.212 27 L C 2.837 179.735 176.870 0.047 0.000 1.105 27 L CA 1.152 56.032 54.840 0.065 0.000 0.775 27 L CB -0.452 41.582 42.059 -0.041 0.000 0.913 27 L HN 0.418 nan 8.230 nan 0.000 0.440 28 Q N -0.246 119.571 119.800 0.027 0.000 2.435 28 Q HA 0.046 4.386 4.340 0.000 0.000 0.207 28 Q C 0.341 176.364 176.000 0.039 0.000 0.956 28 Q CA 0.116 55.932 55.803 0.021 0.000 0.917 28 Q CB 0.151 28.892 28.738 0.005 0.000 0.997 28 Q HN 0.448 nan 8.270 nan 0.000 0.497 29 L N 1.089 122.335 121.223 0.039 0.000 2.467 29 L HA 0.172 4.512 4.340 0.000 0.000 0.270 29 L C 0.614 177.588 176.870 0.174 0.000 1.205 29 L CA -0.172 54.699 54.840 0.052 0.000 0.828 29 L CB 0.183 42.134 42.059 -0.180 0.000 1.101 29 L HN 0.102 nan 8.230 nan 0.000 0.479 30 E N 0.450 120.779 120.200 0.216 0.000 2.202 30 E HA 0.503 4.853 4.350 0.000 0.000 0.272 30 E C 0.753 177.496 176.600 0.238 0.000 0.951 30 E CA -0.435 56.080 56.400 0.192 0.000 0.813 30 E CB 1.486 31.254 29.700 0.112 0.000 1.151 30 E HN 0.964 nan 8.360 nan 0.000 0.398 31 G N 0.409 109.298 108.800 0.148 0.000 2.249 31 G HA2 -0.229 3.731 3.960 0.000 0.000 0.273 31 G HA3 -0.229 3.731 3.960 0.000 0.000 0.273 31 G C -0.176 174.689 174.900 -0.058 0.000 1.036 31 G CA 0.768 45.890 45.100 0.036 0.000 0.824 31 G HN 0.618 nan 8.290 nan 0.000 0.504 32 Y N -0.570 119.742 120.300 0.020 0.000 2.361 32 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 32 Y C 0.777 176.652 175.900 -0.041 0.000 1.101 32 Y CA -0.805 57.261 58.100 -0.057 0.000 1.137 32 Y CB 1.438 39.813 38.460 -0.141 0.000 1.207 32 Y HN 0.059 nan 8.280 nan 0.000 0.463 33 K N 3.751 124.168 120.400 0.029 0.000 2.262 33 K HA 0.213 4.533 4.320 0.000 0.000 0.282 33 K C -0.975 175.678 176.600 0.089 0.000 1.066 33 K CA -0.341 55.972 56.287 0.042 0.000 0.901 33 K CB 0.242 32.695 32.500 -0.080 0.000 1.089 33 K HN 0.729 nan 8.250 nan 0.000 0.476 34 H N 1.365 120.582 119.070 0.246 0.000 2.467 34 H HA 0.493 5.049 4.556 0.000 0.000 0.331 34 H C -0.664 174.907 175.328 0.405 0.000 1.120 34 H CA -0.603 55.628 56.048 0.305 0.000 1.270 34 H CB 2.000 31.957 29.762 0.325 0.000 1.466 34 H HN 0.662 nan 8.280 nan 0.000 0.504 35 A N 2.057 125.139 122.820 0.436 0.000 2.449 35 A HA 0.526 4.846 4.320 0.000 0.000 0.302 35 A C -0.917 176.808 177.584 0.235 0.000 1.048 35 A CA -0.490 51.705 52.037 0.263 0.000 0.708 35 A CB 1.075 20.180 19.000 0.175 0.000 1.274 35 A HN 0.723 nan 8.150 nan 0.000 0.410 36 C N 2.502 121.796 119.300 -0.010 0.000 2.408 36 C HA 0.836 5.296 4.460 0.000 0.000 0.321 36 C C -0.481 174.285 174.990 -0.373 0.000 1.245 36 C CA -0.449 58.592 59.018 0.038 0.000 1.523 36 C CB 0.396 28.166 27.740 0.050 0.000 2.178 36 C HN 0.870 nan 8.230 nan 0.000 0.488 37 H N 0.806 120.046 119.070 0.284 0.000 2.851 37 H HA 0.742 5.299 4.556 0.000 0.000 0.372 37 H C -0.573 174.891 175.328 0.227 0.000 1.158 37 H CA -0.334 55.876 56.048 0.269 0.000 1.159 37 H CB 2.150 32.127 29.762 0.358 0.000 1.757 37 H HN 0.770 nan 8.280 nan 0.000 0.546 38 A N 2.283 125.247 122.820 0.241 0.000 2.393 38 A HA 0.434 4.754 4.320 0.000 0.000 0.306 38 A C -1.274 176.333 177.584 0.039 0.000 1.050 38 A CA -0.666 51.376 52.037 0.008 0.000 0.724 38 A CB 1.566 20.560 19.000 -0.009 0.000 1.248 38 A HN 0.421 nan 8.150 nan 0.000 0.424 39 L N 3.486 124.591 121.223 -0.197 0.000 2.257 39 L HA 0.608 4.948 4.340 0.000 0.000 0.290 39 L C -1.067 175.879 176.870 0.127 0.000 1.044 39 L CA -0.069 54.793 54.840 0.038 0.000 0.810 39 L CB 0.234 42.275 42.059 -0.032 0.000 1.193 39 L HN 0.577 nan 8.230 nan 0.000 0.425 40 L N 6.285 127.622 121.223 0.189 0.000 2.289 40 L HA 0.590 4.930 4.340 0.000 0.000 0.285 40 L C -0.579 176.413 176.870 0.203 0.000 1.049 40 L CA -0.690 54.233 54.840 0.138 0.000 0.804 40 L CB 1.147 43.259 42.059 0.088 0.000 1.195 40 L HN 0.844 nan 8.230 nan 0.000 0.428 41 H N 1.448 120.545 119.070 0.045 0.000 3.008 41 H HA 0.915 5.471 4.556 0.000 0.000 0.354 41 H C -1.466 173.878 175.328 0.027 0.000 1.252 41 H CA -0.958 55.117 56.048 0.044 0.000 1.117 41 H CB 1.922 31.713 29.762 0.048 0.000 1.857 41 H HN 0.684 nan 8.280 nan 0.000 0.547 42 A N 1.613 124.467 122.820 0.057 0.000 2.566 42 A HA 0.544 4.864 4.320 0.000 0.000 0.297 42 A C -3.158 174.466 177.584 0.068 0.000 1.059 42 A CA -1.759 50.279 52.037 0.001 0.000 0.691 42 A CB 1.317 20.307 19.000 -0.018 0.000 1.282 42 A HN 0.616 nan 8.150 nan 0.000 0.401 43 P HA 0.317 nan 4.420 nan 0.000 0.271 43 P C -0.261 177.058 177.300 0.031 0.000 1.218 43 P CA 0.170 63.300 63.100 0.050 0.000 0.780 43 P CB 1.439 33.161 31.700 0.036 0.000 0.901 44 S N 1.242 116.960 115.700 0.029 0.000 2.571 44 S HA 0.228 4.698 4.470 0.000 0.000 0.284 44 S C 0.398 175.004 174.600 0.010 0.000 1.128 44 S CA -0.543 57.668 58.200 0.017 0.000 0.970 44 S CB 0.996 64.207 63.200 0.019 0.000 1.039 44 S HN 0.173 nan 8.310 nan 0.000 0.485 45 Q N 1.968 121.770 119.800 0.003 0.000 2.403 45 Q HA 0.364 4.705 4.340 0.000 0.000 0.203 45 Q C 0.786 176.780 176.000 -0.011 0.000 0.932 45 Q CA 0.227 56.029 55.803 -0.002 0.000 0.945 45 Q CB -0.153 28.584 28.738 -0.002 0.000 1.045 45 Q HN 0.726 nan 8.270 nan 0.000 0.511 46 A N 1.454 124.265 122.820 -0.016 0.000 2.425 46 A HA 0.316 4.636 4.320 0.000 0.000 0.242 46 A C -0.086 177.467 177.584 -0.053 0.000 1.077 46 A CA 0.012 52.030 52.037 -0.032 0.000 0.781 46 A CB 0.393 19.372 19.000 -0.035 0.000 1.020 46 A HN 0.083 nan 8.150 nan 0.000 0.494 47 K N 1.303 121.660 120.400 -0.073 0.000 2.463 47 K HA 0.394 4.714 4.320 0.000 0.000 0.255 47 K C -1.196 175.302 176.600 -0.170 0.000 0.942 47 K CA -0.729 55.493 56.287 -0.108 0.000 0.814 47 K CB 2.005 34.465 32.500 -0.067 0.000 1.122 47 K HN 0.561 nan 8.250 nan 0.000 0.425 48 L N 3.978 125.018 121.223 -0.304 0.000 2.453 48 L HA 0.159 4.499 4.340 0.000 0.000 0.272 48 L C -0.054 176.573 176.870 -0.406 0.000 1.182 48 L CA 0.780 55.308 54.840 -0.521 0.000 0.858 48 L CB -0.613 40.961 42.059 -0.809 0.000 1.120 48 L HN 0.776 nan 8.230 nan 0.000 0.474 49 F N 3.243 123.141 119.950 -0.086 0.000 3.105 49 F HA -0.349 4.178 4.527 0.000 0.000 0.280 49 F C 1.063 176.831 175.800 -0.054 0.000 0.894 49 F CA 0.728 58.691 58.000 -0.061 0.000 0.992 49 F CB -1.790 37.173 39.000 -0.062 0.000 1.047 49 F HN 0.781 nan 8.300 nan 0.000 0.607 50 D N -1.324 119.106 120.400 0.051 0.000 3.070 50 D HA -0.273 4.368 4.640 0.000 0.000 0.220 50 D C 1.478 177.789 176.300 0.018 0.000 1.176 50 D CA 1.584 55.597 54.000 0.022 0.000 0.924 50 D CB -0.718 40.102 40.800 0.034 0.000 1.124 50 D HN 0.769 nan 8.370 nan 0.000 0.411 51 R N -0.194 120.319 120.500 0.021 0.000 2.470 51 R HA 0.161 4.501 4.340 0.000 0.000 0.210 51 R C 0.002 176.287 176.300 -0.026 0.000 0.873 51 R CA 0.188 56.297 56.100 0.014 0.000 1.015 51 R CB 1.064 31.392 30.300 0.047 0.000 1.348 51 R HN -0.031 nan 8.270 nan 0.000 0.650 52 V N 4.597 124.459 119.914 -0.085 0.000 2.311 52 V HA 0.394 4.514 4.120 0.000 0.000 0.275 52 V C -2.428 173.544 176.094 -0.205 0.000 1.022 52 V CA -2.118 60.082 62.300 -0.166 0.000 0.830 52 V CB 1.368 33.008 31.823 -0.307 0.000 1.012 52 V HN 0.136 nan 8.190 nan 0.000 0.452 53 P HA 0.215 nan 4.420 nan 0.000 0.271 53 P C 0.960 178.241 177.300 -0.031 0.000 1.226 53 P CA -0.192 62.872 63.100 -0.061 0.000 0.765 53 P CB 0.802 32.493 31.700 -0.015 0.000 0.835 54 I N 2.923 123.478 120.570 -0.025 0.000 2.315 54 I HA -0.188 3.982 4.170 0.000 0.000 0.248 54 I C 1.833 177.998 176.117 0.079 0.000 1.117 54 I CA 1.277 62.611 61.300 0.057 0.000 1.404 54 I CB -0.964 37.049 38.000 0.021 0.000 1.071 54 I HN 0.625 nan 8.210 nan 0.000 0.419 55 R N -0.610 119.916 120.500 0.043 0.000 1.242 55 R HA -0.251 4.089 4.340 0.000 0.000 0.031 55 R C 1.024 177.351 176.300 0.044 0.000 0.958 55 R CA 1.976 58.100 56.100 0.041 0.000 1.982 55 R CB -1.018 29.311 30.300 0.047 0.000 0.179 55 R HN 0.301 nan 8.270 nan 0.000 0.729 56 R N 0.593 121.124 120.500 0.052 0.000 2.604 56 R HA 0.459 4.799 4.340 0.000 0.000 0.270 56 R C -1.579 174.759 176.300 0.064 0.000 1.052 56 R CA -0.502 55.639 56.100 0.067 0.000 0.902 56 R CB 2.395 32.740 30.300 0.075 0.000 1.233 56 R HN -0.002 nan 8.270 nan 0.000 0.455 57 V N 5.152 125.113 119.914 0.078 0.000 2.383 57 V HA 0.402 4.522 4.120 0.000 0.000 0.275 57 V C -0.652 175.507 176.094 0.109 0.000 1.036 57 V CA -0.559 61.782 62.300 0.068 0.000 0.889 57 V CB 1.188 33.044 31.823 0.054 0.000 0.985 57 V HN 0.496 nan 8.190 nan 0.000 0.459 58 L N 6.216 127.491 121.223 0.086 0.000 2.333 58 L HA 0.528 4.868 4.340 0.000 0.000 0.280 58 L C -0.264 176.687 176.870 0.136 0.000 1.004 58 L CA 0.014 54.940 54.840 0.143 0.000 0.820 58 L CB 1.727 43.864 42.059 0.131 0.000 1.247 58 L HN 0.439 nan 8.230 nan 0.000 0.416 59 L N 4.456 125.794 121.223 0.192 0.000 2.292 59 L HA 0.563 4.904 4.340 0.000 0.000 0.284 59 L C 0.014 177.021 176.870 0.228 0.000 1.065 59 L CA -0.009 54.935 54.840 0.173 0.000 0.806 59 L CB 1.136 43.290 42.059 0.158 0.000 1.175 59 L HN 0.645 nan 8.230 nan 0.000 0.431 60 M N 3.924 123.605 119.600 0.135 0.000 2.791 60 M HA 0.646 5.127 4.480 0.000 0.000 0.286 60 M C -0.801 175.536 176.300 0.060 0.000 1.238 60 M CA -0.762 54.578 55.300 0.067 0.000 0.762 60 M CB 2.757 35.338 32.600 -0.032 0.000 1.758 60 M HN 0.550 nan 8.290 nan 0.000 0.447 61 M N 0.560 120.168 119.600 0.013 0.000 2.569 61 M HA 0.641 5.121 4.480 0.000 0.000 0.279 61 M C -1.357 174.918 176.300 -0.043 0.000 1.253 61 M CA -0.952 54.359 55.300 0.019 0.000 0.867 61 M CB 2.309 34.945 32.600 0.060 0.000 1.727 61 M HN 0.587 nan 8.290 nan 0.000 0.467 62 M N 2.435 122.011 119.600 -0.039 0.000 2.146 62 M HA 0.463 4.943 4.480 0.000 0.000 0.357 62 M C -0.850 175.414 176.300 -0.061 0.000 1.261 62 M CA 0.366 55.615 55.300 -0.084 0.000 1.106 62 M CB 0.577 33.135 32.600 -0.071 0.000 1.612 62 M HN 0.731 nan 8.290 nan 0.000 0.470 63 R N 3.651 124.081 120.500 -0.117 0.000 2.549 63 R HA 0.352 4.692 4.340 0.000 0.000 0.267 63 R C 0.839 177.057 176.300 -0.136 0.000 1.045 63 R CA -0.305 55.731 56.100 -0.107 0.000 1.115 63 R CB 0.293 30.436 30.300 -0.261 0.000 1.121 63 R HN 0.833 nan 8.270 nan 0.000 0.543 64 F N 0.383 120.314 119.950 -0.031 0.000 2.225 64 F HA -0.214 4.314 4.527 0.001 0.000 0.302 64 F C 1.072 176.854 175.800 -0.030 0.000 1.068 64 F CA 1.242 59.224 58.000 -0.030 0.000 1.327 64 F CB -0.440 38.551 39.000 -0.015 0.000 1.043 64 F HN 0.512 nan 8.300 nan 0.000 0.506 65 D N -0.933 118.936 120.400 -0.885 0.000 2.328 65 D HA 0.228 4.869 4.640 0.000 0.000 0.221 65 D C 1.808 177.922 176.300 -0.310 0.000 1.072 65 D CA 0.338 53.991 54.000 -0.577 0.000 0.850 65 D CB -0.187 40.166 40.800 -0.745 0.000 0.922 65 D HN 0.514 nan 8.370 nan 0.000 0.516 66 G N 0.222 108.868 108.800 -0.256 0.000 2.159 66 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 66 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 66 G C 0.179 174.945 174.900 -0.224 0.000 0.977 66 G CA -0.080 44.907 45.100 -0.189 0.000 0.652 66 G HN 0.481 nan 8.290 nan 0.000 0.531 67 R N -0.657 119.680 120.500 -0.272 0.000 2.732 67 R HA 0.731 5.072 4.340 0.000 0.000 0.278 67 R C 0.286 176.395 176.300 -0.318 0.000 0.976 67 R CA -0.926 54.997 56.100 -0.294 0.000 0.963 67 R CB 1.302 31.448 30.300 -0.256 0.000 1.150 67 R HN 0.165 nan 8.270 nan 0.000 0.478 68 L N 0.899 121.855 121.223 -0.444 0.000 2.350 68 L HA 0.592 4.932 4.340 0.000 0.000 0.275 68 L C 0.698 177.385 176.870 -0.306 0.000 1.099 68 L CA -0.173 54.398 54.840 -0.447 0.000 0.808 68 L CB 1.364 42.946 42.059 -0.796 0.000 1.149 68 L HN 0.815 nan 8.230 nan 0.000 0.442 69 G N 1.364 110.026 108.800 -0.231 0.000 2.649 69 G HA2 0.554 4.514 3.960 0.000 0.000 0.290 69 G HA3 0.554 4.514 3.960 0.000 0.000 0.290 69 G C -1.693 173.092 174.900 -0.192 0.000 1.426 69 G CA -0.615 44.368 45.100 -0.195 0.000 0.794 69 G HN 0.241 nan 8.290 nan 0.000 0.483 70 F N 1.457 121.457 119.950 0.084 0.000 2.385 70 F HA 0.448 4.975 4.527 -0.000 0.000 0.336 70 F C -1.449 174.500 175.800 0.248 0.000 1.100 70 F CA -1.758 56.361 58.000 0.198 0.000 1.116 70 F CB 1.973 41.159 39.000 0.309 0.000 1.166 70 F HN 0.101 nan 8.300 nan 0.000 0.511 71 P HA 0.318 nan 4.420 nan 0.000 0.269 71 P C 0.068 177.561 177.300 0.323 0.000 1.209 71 P CA 0.216 63.498 63.100 0.304 0.000 0.776 71 P CB 0.893 32.718 31.700 0.209 0.000 0.876 72 G N -0.132 108.783 108.800 0.191 0.000 2.325 72 G HA2 0.470 4.430 3.960 0.000 0.000 0.285 72 G HA3 0.470 4.430 3.960 0.000 0.000 0.285 72 G C -0.725 174.073 174.900 -0.171 0.000 1.303 72 G CA 0.139 45.206 45.100 -0.054 0.000 0.970 72 G HN 0.869 nan 8.290 nan 0.000 0.490 73 G N -1.979 106.559 108.800 -0.437 0.000 2.356 73 G HA2 0.579 4.539 3.960 0.000 0.000 0.281 73 G HA3 0.579 4.539 3.960 0.000 0.000 0.281 73 G C -1.300 173.429 174.900 -0.284 0.000 1.246 73 G CA -0.288 44.591 45.100 -0.369 0.000 0.889 73 G HN 1.061 nan 8.290 nan 0.000 0.486 74 F N 0.403 120.386 119.950 0.054 0.000 2.429 74 F HA 0.573 5.100 4.527 -0.000 0.000 0.348 74 F C 0.751 176.591 175.800 0.068 0.000 1.109 74 F CA -0.392 57.657 58.000 0.083 0.000 1.232 74 F CB 1.603 40.658 39.000 0.092 0.000 1.157 74 F HN 0.167 nan 8.300 nan 0.000 0.564 75 V N 2.132 122.238 119.914 0.319 0.000 2.638 75 V HA 0.225 4.345 4.120 0.000 0.000 0.306 75 V C -0.891 175.310 176.094 0.179 0.000 1.052 75 V CA -0.977 61.437 62.300 0.190 0.000 0.885 75 V CB 1.971 33.875 31.823 0.134 0.000 0.999 75 V HN 0.615 nan 8.190 nan 0.000 0.424 76 D N 3.020 123.485 120.400 0.109 0.000 2.441 76 D HA 0.147 4.787 4.640 0.000 0.000 0.221 76 D C 1.388 177.706 176.300 0.030 0.000 1.156 76 D CA 0.149 54.197 54.000 0.080 0.000 0.896 76 D CB 1.605 42.440 40.800 0.058 0.000 1.028 76 D HN 0.713 nan 8.370 nan 0.000 0.509 77 T N 1.377 115.927 114.554 -0.006 0.000 3.098 77 T HA -0.056 4.294 4.350 0.000 0.000 0.266 77 T C 1.516 176.192 174.700 -0.040 0.000 1.145 77 T CA 0.567 62.623 62.100 -0.074 0.000 1.092 77 T CB -0.088 68.647 68.868 -0.223 0.000 0.908 77 T HN 0.318 nan 8.240 nan 0.000 0.526 78 R N 0.232 120.728 120.500 -0.006 0.000 2.200 78 R HA 0.114 4.455 4.340 0.000 0.000 0.208 78 R C 1.898 178.196 176.300 -0.003 0.000 1.033 78 R CA 1.206 57.306 56.100 -0.000 0.000 1.000 78 R CB -0.076 30.233 30.300 0.014 0.000 0.906 78 R HN 0.447 nan 8.270 nan 0.000 0.462 79 D N 0.183 120.582 120.400 -0.000 0.000 2.527 79 D HA 0.085 4.725 4.640 0.000 0.000 0.249 79 D C 0.561 176.857 176.300 -0.008 0.000 1.029 79 D CA 0.564 54.564 54.000 -0.000 0.000 0.951 79 D CB 0.480 41.285 40.800 0.007 0.000 1.093 79 D HN 0.097 nan 8.370 nan 0.000 0.464 80 I N -1.409 119.155 120.570 -0.010 0.000 3.108 80 I HA 0.514 4.685 4.170 0.000 0.000 0.312 80 I C -0.132 175.966 176.117 -0.031 0.000 1.095 80 I CA -1.178 60.112 61.300 -0.017 0.000 1.000 80 I CB 2.000 39.993 38.000 -0.011 0.000 1.229 80 I HN -0.036 nan 8.210 nan 0.000 0.454 81 S N 2.604 118.282 115.700 -0.037 0.000 2.603 81 S HA 0.340 4.810 4.470 0.000 0.000 0.268 81 S C 1.040 175.608 174.600 -0.053 0.000 1.317 81 S CA -0.717 57.451 58.200 -0.053 0.000 1.012 81 S CB 1.207 64.378 63.200 -0.049 0.000 0.926 81 S HN 0.751 nan 8.310 nan 0.000 0.539 82 L N 0.700 121.880 121.223 -0.071 0.000 2.021 82 L HA -0.218 4.123 4.340 0.000 0.000 0.215 82 L C 2.748 179.586 176.870 -0.054 0.000 1.074 82 L CA 2.013 56.825 54.840 -0.047 0.000 0.760 82 L CB -0.803 41.215 42.059 -0.069 0.000 0.889 82 L HN 0.709 nan 8.230 nan 0.000 0.433 83 E N -0.362 119.807 120.200 -0.051 0.000 2.072 83 E HA -0.232 4.118 4.350 0.000 0.000 0.191 83 E C 1.993 178.534 176.600 -0.097 0.000 0.985 83 E CA 1.000 57.341 56.400 -0.099 0.000 0.801 83 E CB -0.118 29.562 29.700 -0.035 0.000 0.750 83 E HN 0.310 nan 8.360 nan 0.000 0.452 84 E N 0.050 120.214 120.200 -0.060 0.000 2.110 84 E HA -0.094 4.257 4.350 0.000 0.000 0.193 84 E C 2.023 178.595 176.600 -0.047 0.000 0.988 84 E CA 1.538 57.909 56.400 -0.048 0.000 0.804 84 E CB -0.701 28.979 29.700 -0.033 0.000 0.745 84 E HN 0.247 nan 8.360 nan 0.000 0.458 85 G N 0.657 109.431 108.800 -0.044 0.000 2.404 85 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 85 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 85 G C 1.492 176.359 174.900 -0.055 0.000 1.174 85 G CA 0.846 45.929 45.100 -0.027 0.000 0.780 85 G HN 0.346 nan 8.290 nan 0.000 0.537 86 L N 1.237 122.393 121.223 -0.111 0.000 1.989 86 L HA -0.060 4.280 4.340 0.000 0.000 0.211 86 L C 2.904 179.699 176.870 -0.125 0.000 1.071 86 L CA 2.681 57.418 54.840 -0.172 0.000 0.749 86 L CB -1.007 40.837 42.059 -0.357 0.000 0.890 86 L HN 0.182 nan 8.230 nan 0.000 0.431 87 K N -0.504 119.828 120.400 -0.113 0.000 2.034 87 K HA -0.245 4.075 4.320 0.000 0.000 0.214 87 K C 2.378 178.951 176.600 -0.044 0.000 1.051 87 K CA 2.150 58.392 56.287 -0.074 0.000 0.931 87 K CB -0.475 31.988 32.500 -0.062 0.000 0.715 87 K HN 0.527 nan 8.250 nan 0.000 0.446 88 R N -0.114 120.365 120.500 -0.035 0.000 2.096 88 R HA -0.069 4.271 4.340 0.000 0.000 0.235 88 R C 2.578 178.872 176.300 -0.010 0.000 1.127 88 R CA 1.938 58.028 56.100 -0.017 0.000 0.968 88 R CB -0.311 29.984 30.300 -0.009 0.000 0.861 88 R HN 0.354 nan 8.270 nan 0.000 0.440 89 E N 0.357 120.545 120.200 -0.019 0.000 2.107 89 E HA -0.067 4.283 4.350 0.000 0.000 0.191 89 E C 1.664 178.264 176.600 0.000 0.000 0.982 89 E CA 0.866 57.260 56.400 -0.010 0.000 0.809 89 E CB 0.007 29.688 29.700 -0.031 0.000 0.756 89 E HN 0.239 nan 8.360 nan 0.000 0.459 90 L N 0.256 121.471 121.223 -0.013 0.000 2.141 90 L HA -0.125 4.216 4.340 0.000 0.000 0.209 90 L C 2.519 179.397 176.870 0.014 0.000 1.094 90 L CA 1.431 56.274 54.840 0.004 0.000 0.763 90 L CB -0.378 41.673 42.059 -0.014 0.000 0.908 90 L HN 0.257 nan 8.230 nan 0.000 0.437 91 E N 0.605 120.808 120.200 0.005 0.000 2.046 91 E HA -0.223 4.127 4.350 0.000 0.000 0.190 91 E C 1.962 178.574 176.600 0.020 0.000 0.982 91 E CA 1.047 57.453 56.400 0.009 0.000 0.800 91 E CB 0.109 29.810 29.700 0.002 0.000 0.756 91 E HN 0.449 nan 8.360 nan 0.000 0.449 92 E N 0.196 120.409 120.200 0.021 0.000 2.118 92 E HA -0.210 4.140 4.350 0.000 0.000 0.195 92 E C 1.980 178.607 176.600 0.044 0.000 0.992 92 E CA 1.316 57.733 56.400 0.028 0.000 0.804 92 E CB 0.038 29.752 29.700 0.024 0.000 0.741 92 E HN 0.362 nan 8.360 nan 0.000 0.458 93 E N -0.371 119.859 120.200 0.050 0.000 2.250 93 E HA 0.020 4.370 4.350 0.000 0.000 0.192 93 E C 1.732 178.379 176.600 0.079 0.000 0.986 93 E CA 0.411 56.855 56.400 0.072 0.000 0.849 93 E CB 0.425 30.175 29.700 0.083 0.000 0.797 93 E HN 0.195 nan 8.360 nan 0.000 0.482 94 L N -1.149 120.111 121.223 0.061 0.000 2.749 94 L HA 0.332 4.672 4.340 0.000 0.000 0.242 94 L C 0.854 177.747 176.870 0.039 0.000 1.103 94 L CA 0.104 54.978 54.840 0.057 0.000 0.906 94 L CB 0.871 42.963 42.059 0.054 0.000 1.228 94 L HN 0.132 nan 8.230 nan 0.000 0.517 95 G N 0.417 109.236 108.800 0.032 0.000 2.592 95 G HA2 -0.161 3.800 3.960 0.000 0.000 0.684 95 G HA3 -0.161 3.800 3.960 0.000 0.000 0.684 95 G C -2.467 172.440 174.900 0.011 0.000 1.291 95 G CA -0.542 44.569 45.100 0.020 0.000 0.891 95 G HN -0.129 nan 8.290 nan 0.000 0.544 96 P HA -0.109 nan 4.420 nan 0.000 0.216 96 P C 2.341 179.641 177.300 -0.000 0.000 1.154 96 P CA 3.205 66.306 63.100 0.001 0.000 0.865 96 P CB -0.140 31.560 31.700 -0.001 0.000 0.789 97 A N -0.541 122.279 122.820 0.000 0.000 2.054 97 A HA -0.193 4.127 4.320 0.000 0.000 0.223 97 A C 1.860 179.443 177.584 -0.002 0.000 1.169 97 A CA 1.390 53.426 52.037 -0.001 0.000 0.655 97 A CB -1.522 17.478 19.000 0.000 0.000 0.812 97 A HN 0.132 nan 8.150 nan 0.000 0.462 98 L N -1.087 120.136 121.223 0.000 0.000 2.650 98 L HA 0.040 4.380 4.340 0.000 0.000 0.235 98 L C 2.351 179.216 176.870 -0.009 0.000 1.149 98 L CA 1.207 56.044 54.840 -0.004 0.000 0.887 98 L CB -1.371 40.688 42.059 -0.000 0.000 1.021 98 L HN 0.487 nan 8.230 nan 0.000 0.441 99 A N -0.474 122.342 122.820 -0.007 0.000 2.132 99 A HA -0.049 4.272 4.320 0.000 0.000 0.213 99 A C 2.053 179.631 177.584 -0.010 0.000 1.154 99 A CA 1.142 53.174 52.037 -0.009 0.000 0.753 99 A CB -0.290 18.706 19.000 -0.007 0.000 0.826 99 A HN 0.442 nan 8.150 nan 0.000 0.469 100 T N -3.073 111.476 114.554 -0.010 0.000 3.107 100 T HA 0.319 4.669 4.350 0.000 0.000 0.249 100 T C 0.075 174.767 174.700 -0.013 0.000 1.096 100 T CA 0.141 62.234 62.100 -0.010 0.000 1.012 100 T CB -0.247 68.615 68.868 -0.009 0.000 0.977 100 T HN -0.037 nan 8.240 nan 0.000 0.527 101 V N 1.674 121.579 119.914 -0.015 0.000 2.409 101 V HA 0.732 4.852 4.120 0.000 0.000 0.291 101 V C 0.027 176.108 176.094 -0.022 0.000 1.020 101 V CA -0.668 61.621 62.300 -0.018 0.000 0.848 101 V CB 0.866 32.678 31.823 -0.018 0.000 0.990 101 V HN 0.541 nan 8.190 nan 0.000 0.430 102 E N 4.308 124.496 120.200 -0.020 0.000 2.070 102 E HA 0.553 4.903 4.350 0.000 0.000 0.261 102 E C -0.588 176.000 176.600 -0.019 0.000 0.926 102 E CA -0.457 55.931 56.400 -0.021 0.000 0.760 102 E CB 1.460 31.152 29.700 -0.014 0.000 1.133 102 E HN 0.568 nan 8.360 nan 0.000 0.420 103 V N 3.849 123.741 119.914 -0.037 0.000 2.387 103 V HA 0.365 4.485 4.120 0.000 0.000 0.260 103 V C 1.073 177.160 176.094 -0.013 0.000 1.054 103 V CA 0.311 62.591 62.300 -0.034 0.000 0.967 103 V CB 0.179 31.940 31.823 -0.103 0.000 1.036 103 V HN 0.891 nan 8.190 nan 0.000 0.481 104 T N 0.890 115.476 114.554 0.053 0.000 2.892 104 T HA 0.364 4.715 4.350 0.000 0.000 0.280 104 T C 0.993 175.795 174.700 0.170 0.000 1.004 104 T CA -0.561 61.582 62.100 0.073 0.000 0.950 104 T CB 1.257 70.152 68.868 0.045 0.000 1.309 104 T HN 0.527 nan 8.240 nan 0.000 0.592 105 E N 0.329 120.603 120.200 0.123 0.000 2.160 105 E HA -0.155 4.195 4.350 0.000 0.000 0.195 105 E C 1.501 178.175 176.600 0.124 0.000 0.991 105 E CA 1.356 57.829 56.400 0.122 0.000 0.810 105 E CB -0.113 29.603 29.700 0.027 0.000 0.742 105 E HN 0.590 nan 8.360 nan 0.000 0.466 106 D N 0.974 121.431 120.400 0.094 0.000 2.264 106 D HA -0.113 4.527 4.640 0.000 0.000 0.208 106 D C 1.075 177.428 176.300 0.087 0.000 0.966 106 D CA 0.757 54.803 54.000 0.076 0.000 0.864 106 D CB -0.111 40.718 40.800 0.049 0.000 0.933 106 D HN 0.169 nan 8.370 nan 0.000 0.499 107 D N -0.232 120.246 120.400 0.131 0.000 2.323 107 D HA -0.093 4.547 4.640 0.000 0.000 0.209 107 D C 0.789 177.122 176.300 0.054 0.000 0.973 107 D CA 0.025 54.106 54.000 0.134 0.000 0.874 107 D CB -0.285 40.634 40.800 0.198 0.000 0.930 107 D HN 0.301 nan 8.370 nan 0.000 0.521 108 Y N 1.365 121.561 120.300 -0.172 0.000 2.597 108 Y HA 0.012 4.562 4.550 -0.000 0.000 0.336 108 Y C 1.236 176.939 175.900 -0.328 0.000 1.216 108 Y CA 0.424 58.145 58.100 -0.631 0.000 1.463 108 Y CB 0.649 38.788 38.460 -0.536 0.000 1.303 108 Y HN -0.368 nan 8.280 nan 0.000 0.576 109 R N 1.660 121.414 120.500 -1.245 0.000 2.493 109 R HA 0.267 4.607 4.340 0.000 0.000 0.177 109 R C -0.701 175.122 176.300 -0.794 0.000 0.861 109 R CA 0.895 56.590 56.100 -0.675 0.000 1.083 109 R CB -0.041 30.089 30.300 -0.283 0.000 1.328 109 R HN 0.756 nan 8.270 nan 0.000 0.615 110 S N -1.874 113.217 115.700 -1.015 0.000 2.615 110 S HA 0.782 5.252 4.470 0.000 0.000 0.269 110 S C -1.212 173.245 174.600 -0.238 0.000 1.161 110 S CA -0.680 57.219 58.200 -0.502 0.000 0.817 110 S CB 2.064 64.972 63.200 -0.487 0.000 1.131 110 S HN -0.081 nan 8.310 nan 0.000 0.467 111 S N 0.564 116.252 115.700 -0.020 0.000 2.603 111 S HA 0.510 4.981 4.470 0.000 0.000 0.274 111 S C -1.475 173.109 174.600 -0.027 0.000 1.168 111 S CA -0.691 57.550 58.200 0.069 0.000 0.963 111 S CB 1.717 65.097 63.200 0.300 0.000 1.078 111 S HN 0.713 nan 8.310 nan 0.000 0.477 112 Q N 1.154 120.911 119.800 -0.073 0.000 2.306 112 Q HA 0.784 5.124 4.340 0.000 0.000 0.265 112 Q C -1.124 174.830 176.000 -0.076 0.000 1.022 112 Q CA -0.781 54.981 55.803 -0.069 0.000 0.853 112 Q CB 2.545 31.241 28.738 -0.070 0.000 1.327 112 Q HN 0.450 nan 8.270 nan 0.000 0.449 113 V N 2.406 122.286 119.914 -0.057 0.000 2.735 113 V HA 0.774 4.894 4.120 0.000 0.000 0.310 113 V C -1.469 174.629 176.094 0.006 0.000 1.061 113 V CA -0.466 61.803 62.300 -0.052 0.000 0.913 113 V CB 1.727 33.476 31.823 -0.122 0.000 1.005 113 V HN 0.866 nan 8.190 nan 0.000 0.428 114 R N 3.181 123.715 120.500 0.057 0.000 2.799 114 R HA 0.748 5.089 4.340 0.000 0.000 0.270 114 R C -0.971 175.358 176.300 0.049 0.000 1.010 114 R CA -0.778 55.353 56.100 0.052 0.000 0.916 114 R CB 2.101 32.423 30.300 0.037 0.000 1.228 114 R HN 0.478 nan 8.270 nan 0.000 0.469 115 E N -0.547 119.598 120.200 -0.090 0.000 2.508 115 E HA 0.187 4.537 4.350 0.000 0.000 0.217 115 E C -0.850 175.435 176.600 -0.526 0.000 0.896 115 E CA 0.143 56.347 56.400 -0.327 0.000 1.118 115 E CB 0.703 30.135 29.700 -0.446 0.000 1.133 115 E HN 0.573 nan 8.360 nan 0.000 0.526 116 H N -0.316 118.760 119.070 0.010 0.000 2.689 116 H HA 0.218 4.774 4.556 0.000 0.000 0.346 116 H C -1.769 173.564 175.328 0.010 0.000 1.037 116 H CA -1.788 54.261 56.048 0.002 0.000 1.234 116 H CB 1.533 31.297 29.762 0.002 0.000 1.572 116 H HN -0.107 nan 8.280 nan 0.000 0.524 117 P HA -0.045 nan 4.420 nan 0.000 0.217 117 P C 0.156 177.477 177.300 0.035 0.000 1.151 117 P CA 0.944 64.098 63.100 0.090 0.000 0.828 117 P CB 0.529 32.264 31.700 0.059 0.000 0.788 118 Q N 0.179 119.975 119.800 -0.007 0.000 2.359 118 Q HA 0.403 4.744 4.340 0.000 0.000 0.274 118 Q C -0.451 175.482 176.000 -0.110 0.000 1.074 118 Q CA -0.891 54.872 55.803 -0.067 0.000 0.810 118 Q CB 0.892 29.600 28.738 -0.049 0.000 1.342 118 Q HN 0.068 nan 8.270 nan 0.000 0.427 119 K N 0.823 121.085 120.400 -0.230 0.000 2.255 119 K HA 0.247 4.567 4.320 0.000 0.000 0.269 119 K C -0.508 176.008 176.600 -0.140 0.000 1.158 119 K CA 0.128 56.190 56.287 -0.375 0.000 1.155 119 K CB -0.542 31.411 32.500 -0.911 0.000 0.889 119 K HN 0.597 nan 8.250 nan 0.000 0.440 120 C N 3.684 123.026 119.300 0.070 0.000 2.481 120 C HA 0.420 4.880 4.460 0.000 0.000 0.324 120 C C -0.590 174.447 174.990 0.079 0.000 1.170 120 C CA -0.649 58.427 59.018 0.097 0.000 1.361 120 C CB 0.773 28.573 27.740 0.100 0.000 1.977 120 C HN 0.522 nan 8.230 nan 0.000 0.459 121 V N 5.723 125.607 119.914 -0.050 0.000 2.459 121 V HA 0.661 4.781 4.120 0.000 0.000 0.295 121 V C 0.488 176.466 176.094 -0.194 0.000 1.029 121 V CA -0.145 62.035 62.300 -0.201 0.000 0.874 121 V CB 2.087 33.665 31.823 -0.408 0.000 0.985 121 V HN 0.960 nan 8.190 nan 0.000 0.438 122 T N 1.352 115.802 114.554 -0.173 0.000 2.829 122 T HA 0.598 4.948 4.350 0.000 0.000 0.280 122 T C -0.645 173.959 174.700 -0.161 0.000 0.999 122 T CA -0.736 61.324 62.100 -0.067 0.000 0.983 122 T CB 1.182 70.109 68.868 0.097 0.000 0.968 122 T HN 0.630 nan 8.240 nan 0.000 0.446 123 H N 2.060 121.311 119.070 0.301 0.000 2.472 123 H HA 0.472 5.028 4.556 0.000 0.000 0.338 123 H C -1.425 174.107 175.328 0.340 0.000 1.133 123 H CA -0.830 55.399 56.048 0.302 0.000 1.216 123 H CB 1.830 31.858 29.762 0.443 0.000 1.497 123 H HN 0.712 nan 8.280 nan 0.000 0.500 124 F N 2.834 122.780 119.950 -0.006 0.000 2.467 124 F HA 0.340 4.867 4.527 0.000 0.000 0.336 124 F C -1.371 174.293 175.800 -0.227 0.000 1.123 124 F CA -0.713 57.251 58.000 -0.061 0.000 0.964 124 F CB 0.985 39.857 39.000 -0.213 0.000 1.136 124 F HN 0.370 nan 8.300 nan 0.000 0.447 125 Y N 5.614 125.501 120.300 -0.688 0.000 2.528 125 Y HA 0.701 5.251 4.550 0.001 0.000 0.335 125 Y C -0.388 175.025 175.900 -0.811 0.000 1.093 125 Y CA -1.194 56.570 58.100 -0.559 0.000 1.134 125 Y CB 1.893 40.213 38.460 -0.234 0.000 1.253 125 Y HN 0.317 nan 8.280 nan 0.000 0.478 126 I N 2.434 122.834 120.570 -0.284 0.000 2.529 126 I HA 0.317 4.487 4.170 0.000 0.000 0.284 126 I C -1.064 175.069 176.117 0.025 0.000 1.088 126 I CA -0.725 60.469 61.300 -0.177 0.000 1.062 126 I CB 1.930 39.839 38.000 -0.152 0.000 1.218 126 I HN 0.425 nan 8.210 nan 0.000 0.442 127 K N 6.172 126.612 120.400 0.067 0.000 2.463 127 K HA 0.372 4.692 4.320 0.000 0.000 0.255 127 K C -0.680 175.804 176.600 -0.193 0.000 0.942 127 K CA -0.538 55.749 56.287 0.001 0.000 0.814 127 K CB 2.133 34.627 32.500 -0.011 0.000 1.122 127 K HN 0.622 nan 8.250 nan 0.000 0.425 128 E N 4.979 124.986 120.200 -0.321 0.000 2.354 128 E HA 0.260 4.611 4.350 0.000 0.000 0.269 128 E C -1.032 175.390 176.600 -0.296 0.000 1.036 128 E CA -0.376 55.646 56.400 -0.630 0.000 0.876 128 E CB 0.696 30.181 29.700 -0.358 0.000 1.009 128 E HN 0.477 nan 8.360 nan 0.000 0.416 129 L N 2.058 123.118 121.223 -0.272 0.000 2.303 129 L HA 0.557 4.897 4.340 0.000 0.000 0.256 129 L C 0.005 176.819 176.870 -0.094 0.000 1.034 129 L CA -1.146 53.615 54.840 -0.133 0.000 0.832 129 L CB 1.599 43.601 42.059 -0.095 0.000 1.403 129 L HN 0.538 nan 8.230 nan 0.000 0.419 130 K N 0.233 120.600 120.400 -0.055 0.000 2.270 130 K HA 0.231 4.551 4.320 0.000 0.000 0.276 130 K C 0.541 177.126 176.600 -0.025 0.000 1.023 130 K CA -0.265 56.002 56.287 -0.035 0.000 0.955 130 K CB 0.445 32.931 32.500 -0.024 0.000 0.975 130 K HN 0.607 nan 8.250 nan 0.000 0.471 131 L N 1.729 122.942 121.223 -0.015 0.000 2.051 131 L HA -0.242 4.098 4.340 0.000 0.000 0.214 131 L C 2.314 179.181 176.870 -0.004 0.000 1.076 131 L CA 3.040 57.877 54.840 -0.006 0.000 0.758 131 L CB -0.487 41.572 42.059 -0.000 0.000 0.890 131 L HN 0.918 nan 8.230 nan 0.000 0.433 132 E N -1.385 118.811 120.200 -0.007 0.000 2.268 132 E HA -0.200 4.150 4.350 0.000 0.000 0.195 132 E C 1.831 178.427 176.600 -0.006 0.000 0.995 132 E CA 1.269 57.666 56.400 -0.005 0.000 0.836 132 E CB -0.451 29.246 29.700 -0.006 0.000 0.763 132 E HN 0.632 nan 8.360 nan 0.000 0.491 133 E N 0.853 121.047 120.200 -0.010 0.000 2.047 133 E HA -0.132 4.218 4.350 0.000 0.000 0.191 133 E C 2.056 178.653 176.600 -0.004 0.000 0.987 133 E CA 0.890 57.284 56.400 -0.010 0.000 0.799 133 E CB -0.057 29.632 29.700 -0.019 0.000 0.752 133 E HN 0.260 nan 8.360 nan 0.000 0.449 134 I N 1.555 122.124 120.570 -0.002 0.000 2.208 134 I HA -0.257 3.913 4.170 0.000 0.000 0.245 134 I C 2.109 178.233 176.117 0.012 0.000 1.097 134 I CA 1.566 62.872 61.300 0.010 0.000 1.363 134 I CB -0.914 37.097 38.000 0.018 0.000 1.051 134 I HN 0.178 nan 8.210 nan 0.000 0.413 135 E N 0.365 120.569 120.200 0.006 0.000 2.047 135 E HA -0.239 4.111 4.350 0.000 0.000 0.191 135 E C 2.316 178.917 176.600 0.002 0.000 0.987 135 E CA 1.040 57.443 56.400 0.005 0.000 0.799 135 E CB -0.167 29.534 29.700 0.002 0.000 0.752 135 E HN 0.302 nan 8.360 nan 0.000 0.449 136 R N 0.828 121.328 120.500 -0.000 0.000 2.105 136 R HA -0.164 4.176 4.340 0.000 0.000 0.239 136 R C 2.144 178.444 176.300 -0.000 0.000 1.135 136 R CA 1.256 57.355 56.100 -0.002 0.000 0.967 136 R CB -0.199 30.099 30.300 -0.004 0.000 0.861 136 R HN 0.170 nan 8.270 nan 0.000 0.442 137 I N 0.360 120.933 120.570 0.005 0.000 2.202 137 I HA -0.244 3.926 4.170 0.000 0.000 0.242 137 I C 2.068 178.192 176.117 0.013 0.000 1.091 137 I CA 1.555 62.862 61.300 0.012 0.000 1.368 137 I CB -0.314 37.699 38.000 0.021 0.000 1.058 137 I HN 0.296 nan 8.210 nan 0.000 0.410 138 E N 1.006 121.215 120.200 0.015 0.000 2.077 138 E HA -0.220 4.130 4.350 0.000 0.000 0.193 138 E C 2.330 178.928 176.600 -0.004 0.000 0.989 138 E CA 1.320 57.728 56.400 0.014 0.000 0.800 138 E CB -0.221 29.489 29.700 0.017 0.000 0.746 138 E HN 0.511 nan 8.360 nan 0.000 0.452 139 A N 1.301 124.116 122.820 -0.008 0.000 1.972 139 A HA -0.214 4.106 4.320 0.000 0.000 0.219 139 A C 1.799 179.363 177.584 -0.032 0.000 1.169 139 A CA 1.390 53.415 52.037 -0.019 0.000 0.635 139 A CB -0.212 18.780 19.000 -0.013 0.000 0.810 139 A HN 0.159 nan 8.150 nan 0.000 0.446 140 E N -0.862 119.323 120.200 -0.025 0.000 2.452 140 E HA 0.225 4.576 4.350 0.000 0.000 0.197 140 E C 1.973 178.552 176.600 -0.036 0.000 1.022 140 E CA 0.398 56.781 56.400 -0.029 0.000 0.890 140 E CB 0.026 29.717 29.700 -0.015 0.000 0.918 140 E HN 0.580 nan 8.360 nan 0.000 0.496 141 A N 1.628 124.430 122.820 -0.029 0.000 2.019 141 A HA -0.145 4.175 4.320 0.000 0.000 0.219 141 A C 2.452 179.983 177.584 -0.088 0.000 1.164 141 A CA 1.392 53.422 52.037 -0.011 0.000 0.644 141 A CB -0.754 18.264 19.000 0.030 0.000 0.805 141 A HN 0.234 nan 8.150 nan 0.000 0.449 142 V N -2.112 117.660 119.914 -0.236 0.000 3.078 142 V HA -0.090 4.030 4.120 0.000 0.000 0.265 142 V C 1.093 177.003 176.094 -0.305 0.000 1.122 142 V CA 2.090 64.036 62.300 -0.591 0.000 1.141 142 V CB -0.824 30.703 31.823 -0.494 0.000 0.735 142 V HN 0.493 nan 8.190 nan 0.000 0.498 143 N N 1.248 119.875 118.700 -0.121 0.000 2.280 143 N HA 0.364 5.104 4.740 0.000 0.000 0.192 143 N C 0.782 176.296 175.510 0.007 0.000 1.109 143 N CA 0.744 53.768 53.050 -0.042 0.000 0.855 143 N CB 0.515 38.984 38.487 -0.031 0.000 0.974 143 N HN 0.668 nan 8.380 nan 0.000 0.482 144 A N 1.188 124.026 122.820 0.029 0.000 2.462 144 A HA 0.039 4.359 4.320 0.000 0.000 0.243 144 A C 1.555 179.184 177.584 0.075 0.000 1.076 144 A CA -0.258 51.813 52.037 0.057 0.000 0.773 144 A CB 0.523 19.569 19.000 0.076 0.000 1.010 144 A HN 0.178 nan 8.150 nan 0.000 0.493 145 K N 0.325 120.756 120.400 0.052 0.000 2.144 145 K HA -0.237 4.083 4.320 0.000 0.000 0.209 145 K C 0.164 176.796 176.600 0.054 0.000 1.047 145 K CA 2.359 58.673 56.287 0.044 0.000 0.927 145 K CB -0.068 32.449 32.500 0.029 0.000 0.716 145 K HN 0.763 nan 8.250 nan 0.000 0.454 146 D N -0.823 119.617 120.400 0.067 0.000 2.350 146 D HA -0.018 4.622 4.640 0.000 0.000 0.213 146 D C -0.089 176.255 176.300 0.073 0.000 1.031 146 D CA 0.179 54.214 54.000 0.058 0.000 0.861 146 D CB -0.190 40.644 40.800 0.057 0.000 0.926 146 D HN 0.299 nan 8.370 nan 0.000 0.520 147 H N 0.196 119.283 119.070 0.028 0.000 3.070 147 H HA 0.278 4.834 4.556 -0.000 0.000 0.313 147 H C 1.583 176.929 175.328 0.029 0.000 0.997 147 H CA 1.245 57.312 56.048 0.030 0.000 1.438 147 H CB 0.250 30.026 29.762 0.025 0.000 1.455 147 H HN 0.202 nan 8.280 nan 0.000 0.575 148 G N 3.228 111.657 108.800 -0.618 0.000 2.175 148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.265 148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.265 148 G C 0.209 175.032 174.900 -0.128 0.000 0.979 148 G CA 0.899 45.777 45.100 -0.370 0.000 0.663 148 G HN 0.570 nan 8.290 nan 0.000 0.533 149 L N -2.172 119.007 121.223 -0.073 0.000 3.313 149 L HA 0.456 4.796 4.340 0.000 0.000 0.206 149 L C 2.232 179.115 176.870 0.022 0.000 1.353 149 L CA 0.129 54.954 54.840 -0.024 0.000 2.181 149 L CB -0.609 41.433 42.059 -0.029 0.000 2.168 149 L HN -0.040 nan 8.230 nan 0.000 0.906 150 E N 0.308 120.509 120.200 0.002 0.000 2.118 150 E HA -0.088 4.262 4.350 0.000 0.000 0.195 150 E C -0.028 176.706 176.600 0.224 0.000 0.992 150 E CA 0.766 57.211 56.400 0.075 0.000 0.804 150 E CB -0.090 29.610 29.700 0.001 0.000 0.741 150 E HN 0.065 nan 8.360 nan 0.000 0.458 151 V N 1.637 121.616 119.914 0.108 0.000 2.347 151 V HA 0.107 4.228 4.120 0.000 0.000 0.280 151 V C 0.497 176.591 176.094 -0.000 0.000 1.021 151 V CA -0.318 62.033 62.300 0.086 0.000 0.847 151 V CB 1.589 33.470 31.823 0.098 0.000 0.990 151 V HN 0.168 nan 8.190 nan 0.000 0.444 152 M N 2.867 122.466 119.600 -0.001 0.000 2.502 152 M HA 0.363 4.843 4.480 0.000 0.000 0.243 152 M C 0.830 177.107 176.300 -0.038 0.000 1.130 152 M CA 0.428 55.694 55.300 -0.057 0.000 1.055 152 M CB 0.165 32.743 32.600 -0.037 0.000 1.457 152 M HN 0.867 nan 8.290 nan 0.000 0.488 153 G N 0.250 109.066 108.800 0.026 0.000 2.368 153 G HA2 0.283 4.243 3.960 0.000 0.000 0.303 153 G HA3 0.283 4.243 3.960 0.000 0.000 0.303 153 G C -1.618 173.328 174.900 0.077 0.000 1.590 153 G CA -0.987 44.163 45.100 0.084 0.000 0.938 153 G HN 0.072 nan 8.290 nan 0.000 0.675 154 L N 1.244 122.522 121.223 0.092 0.000 2.334 154 L HA 0.755 5.095 4.340 0.000 0.000 0.277 154 L C 0.561 177.467 176.870 0.061 0.000 1.075 154 L CA -0.865 54.020 54.840 0.076 0.000 0.804 154 L CB 1.366 43.472 42.059 0.078 0.000 1.174 154 L HN 0.696 nan 8.230 nan 0.000 0.438 155 I N -0.290 120.315 120.570 0.059 0.000 2.828 155 I HA 0.571 4.741 4.170 0.000 0.000 0.302 155 I C -0.824 175.314 176.117 0.036 0.000 1.101 155 I CA -1.029 60.302 61.300 0.052 0.000 1.031 155 I CB 2.258 40.303 38.000 0.075 0.000 1.231 155 I HN 0.520 nan 8.210 nan 0.000 0.427 156 R N 3.199 123.698 120.500 -0.002 0.000 2.428 156 R HA 0.640 4.980 4.340 0.000 0.000 0.294 156 R C -1.072 175.118 176.300 -0.185 0.000 1.000 156 R CA -0.992 55.083 56.100 -0.043 0.000 0.960 156 R CB 2.263 32.549 30.300 -0.023 0.000 1.076 156 R HN 0.488 nan 8.270 nan 0.000 0.475 157 V N 5.119 124.878 119.914 -0.258 0.000 2.408 157 V HA 0.167 4.287 4.120 0.000 0.000 0.267 157 V C -1.866 173.930 176.094 -0.496 0.000 1.047 157 V CA -1.763 60.171 62.300 -0.611 0.000 0.937 157 V CB 0.956 32.512 31.823 -0.446 0.000 0.999 157 V HN 0.661 nan 8.190 nan 0.000 0.472 158 P HA 0.196 nan 4.420 nan 0.000 0.271 158 P C 0.416 177.325 177.300 -0.652 0.000 1.233 158 P CA 0.028 62.702 63.100 -0.709 0.000 0.764 158 P CB 0.754 31.910 31.700 -0.907 0.000 0.825 159 L N 2.322 123.278 121.223 -0.446 0.000 2.567 159 L HA 0.092 4.432 4.340 0.000 0.000 0.225 159 L C 0.718 177.508 176.870 -0.133 0.000 1.119 159 L CA -0.065 54.653 54.840 -0.204 0.000 0.871 159 L CB -0.592 41.438 42.059 -0.048 0.000 1.036 159 L HN 0.386 nan 8.230 nan 0.000 0.459 160 Y N -1.908 118.374 120.300 -0.029 0.000 2.403 160 Y HA 0.621 5.171 4.550 0.000 0.000 0.323 160 Y C 0.138 176.044 175.900 0.011 0.000 1.226 160 Y CA -1.363 56.732 58.100 -0.008 0.000 1.235 160 Y CB 0.198 38.651 38.460 -0.012 0.000 1.248 160 Y HN -0.271 nan 8.280 nan 0.000 0.489 161 T N 3.585 118.259 114.554 0.200 0.000 2.824 161 T HA 0.523 4.873 4.350 0.000 0.000 0.280 161 T C -0.025 174.805 174.700 0.217 0.000 0.995 161 T CA -0.712 61.486 62.100 0.163 0.000 1.009 161 T CB 0.898 69.821 68.868 0.092 0.000 0.955 161 T HN 0.562 nan 8.240 nan 0.000 0.452 162 L N 1.743 123.093 121.223 0.211 0.000 2.472 162 L HA 0.528 4.868 4.340 0.000 0.000 0.256 162 L C 2.494 179.432 176.870 0.114 0.000 1.111 162 L CA -0.931 54.018 54.840 0.182 0.000 0.800 162 L CB 0.138 42.322 42.059 0.209 0.000 1.286 162 L HN 0.807 nan 8.230 nan 0.000 0.479 163 R N 0.695 121.248 120.500 0.090 0.000 2.159 163 R HA -0.179 4.161 4.340 0.000 0.000 0.237 163 R C 1.335 177.666 176.300 0.052 0.000 1.131 163 R CA 1.842 57.978 56.100 0.059 0.000 0.982 163 R CB -1.633 28.691 30.300 0.040 0.000 0.868 163 R HN 0.894 nan 8.270 nan 0.000 0.453 164 D N -1.316 119.120 120.400 0.059 0.000 2.363 164 D HA -0.049 4.591 4.640 0.000 0.000 0.226 164 D C 0.559 176.890 176.300 0.052 0.000 1.020 164 D CA 0.186 54.216 54.000 0.050 0.000 0.892 164 D CB -0.233 40.596 40.800 0.050 0.000 0.900 164 D HN 0.620 nan 8.370 nan 0.000 0.531 165 R N -2.026 118.510 120.500 0.060 0.000 3.989 165 R HA -0.158 4.182 4.340 0.000 0.000 0.377 165 R C 0.296 176.632 176.300 0.059 0.000 1.158 165 R CA 0.768 56.901 56.100 0.056 0.000 1.035 165 R CB -1.938 28.387 30.300 0.042 0.000 1.557 165 R HN 0.302 nan 8.270 nan 0.000 0.551 166 V N -1.643 118.312 119.914 0.068 0.000 3.161 166 V HA 0.198 4.318 4.120 0.000 0.000 0.221 166 V C 1.460 177.603 176.094 0.082 0.000 1.296 166 V CA 0.810 63.151 62.300 0.068 0.000 1.306 166 V CB 0.135 31.994 31.823 0.060 0.000 1.171 166 V HN 0.368 nan 8.190 nan 0.000 0.513 167 G N 0.084 108.943 108.800 0.097 0.000 2.391 167 G HA2 0.416 4.376 3.960 0.000 0.000 0.234 167 G HA3 0.416 4.376 3.960 0.000 0.000 0.234 167 G C 0.700 175.675 174.900 0.125 0.000 1.284 167 G CA 1.154 46.326 45.100 0.121 0.000 0.873 167 G HN 1.199 nan 8.290 nan 0.000 0.549 168 G N 1.247 110.096 108.800 0.081 0.000 2.601 168 G HA2 -0.068 3.892 3.960 0.000 0.000 0.224 168 G HA3 -0.068 3.892 3.960 0.000 0.000 0.224 168 G C 0.954 175.803 174.900 -0.086 0.000 1.171 168 G CA 0.389 45.422 45.100 -0.112 0.000 1.009 168 G HN 1.476 nan 8.290 nan 0.000 0.589 169 L N 2.800 123.928 121.223 -0.157 0.000 1.990 169 L HA 0.085 4.425 4.340 0.000 0.000 0.213 169 L C 0.474 177.407 176.870 0.106 0.000 1.072 169 L CA 3.767 58.591 54.840 -0.026 0.000 0.755 169 L CB -1.364 40.656 42.059 -0.065 0.000 0.889 169 L HN 0.455 nan 8.230 nan 0.000 0.432 170 P HA -0.159 nan 4.420 nan 0.000 0.215 170 P C 1.565 178.932 177.300 0.112 0.000 1.157 170 P CA 2.134 65.287 63.100 0.089 0.000 0.868 170 P CB -0.225 31.517 31.700 0.070 0.000 0.788 171 A N -1.072 121.814 122.820 0.111 0.000 1.902 171 A HA -0.208 4.112 4.320 0.000 0.000 0.217 171 A C 2.166 179.832 177.584 0.136 0.000 1.181 171 A CA 1.449 53.549 52.037 0.104 0.000 0.623 171 A CB -1.929 17.129 19.000 0.098 0.000 0.818 171 A HN 0.169 nan 8.150 nan 0.000 0.443 172 F N 0.551 120.518 119.950 0.030 0.000 2.120 172 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 172 F C 0.975 176.889 175.800 0.190 0.000 1.095 172 F CA 0.841 58.878 58.000 0.061 0.000 1.249 172 F CB -0.156 38.860 39.000 0.027 0.000 0.995 172 F HN 0.099 nan 8.300 nan 0.000 0.480 176 N N 0.784 119.231 118.700 -0.422 0.000 2.426 176 N HA 0.421 5.161 4.740 0.000 0.000 0.257 176 N C -1.551 173.691 175.510 -0.447 0.000 1.002 176 N CA 0.066 52.952 53.050 -0.273 0.000 0.942 176 N CB -0.117 38.241 38.487 -0.214 0.000 1.112 176 N HN 0.293 nan 8.380 nan 0.000 0.499 177 F N 2.837 122.671 119.950 -0.193 0.000 2.458 177 F HA 0.430 4.957 4.527 0.000 0.000 0.336 177 F C 0.735 176.437 175.800 -0.163 0.000 1.114 177 F CA -1.100 56.781 58.000 -0.199 0.000 0.987 177 F CB 1.019 39.901 39.000 -0.196 0.000 1.130 177 F HN 0.289 nan 8.300 nan 0.000 0.458 178 I N 2.818 123.374 120.570 -0.024 0.000 2.618 178 I HA 0.274 4.444 4.170 0.000 0.000 0.284 178 I C 0.892 176.996 176.117 -0.021 0.000 1.146 178 I CA 0.187 61.453 61.300 -0.057 0.000 1.425 178 I CB 0.141 38.074 38.000 -0.111 0.000 1.383 178 I HN 0.664 nan 8.210 nan 0.000 0.562 179 G N 5.621 114.411 108.800 -0.017 0.000 2.150 179 G HA2 0.046 4.006 3.960 0.000 0.000 0.250 179 G HA3 0.046 4.006 3.960 0.000 0.000 0.250 179 G C 0.587 175.473 174.900 -0.024 0.000 1.179 179 G CA 0.720 45.815 45.100 -0.009 0.000 0.934 179 G HN 1.087 nan 8.290 nan 0.000 0.453 180 N N -0.337 118.341 118.700 -0.037 0.000 2.940 180 N HA -0.288 4.452 4.740 0.000 0.000 0.185 180 N C 1.879 177.341 175.510 -0.080 0.000 1.118 180 N CA 2.479 55.491 53.050 -0.065 0.000 1.014 180 N CB -1.515 36.937 38.487 -0.058 0.000 0.973 180 N HN 0.753 nan 8.380 nan 0.000 0.561 181 S N -0.210 115.469 115.700 -0.034 0.000 2.399 181 S HA -0.148 4.322 4.470 0.000 0.000 0.231 181 S C 1.735 176.326 174.600 -0.014 0.000 1.022 181 S CA 1.527 59.756 58.200 0.047 0.000 0.983 181 S CB -0.252 62.971 63.200 0.038 0.000 0.803 181 S HN 0.565 nan 8.310 nan 0.000 0.480 182 K N 1.434 121.697 120.400 -0.228 0.000 1.991 182 K HA -0.129 4.191 4.320 0.000 0.000 0.212 182 K C 2.481 178.940 176.600 -0.235 0.000 1.049 182 K CA 1.644 57.627 56.287 -0.508 0.000 0.932 182 K CB -0.669 31.429 32.500 -0.671 0.000 0.717 182 K HN 0.380 nan 8.250 nan 0.000 0.441 183 S N 0.227 115.824 115.700 -0.172 0.000 2.370 183 S HA -0.223 4.248 4.470 0.000 0.000 0.226 183 S C 1.949 176.481 174.600 -0.114 0.000 1.033 183 S CA 1.640 59.770 58.200 -0.118 0.000 1.011 183 S CB -0.240 62.895 63.200 -0.109 0.000 0.852 183 S HN 0.422 nan 8.310 nan 0.000 0.457 184 Q N -0.062 119.610 119.800 -0.214 0.000 2.084 184 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 184 Q C 2.251 178.142 176.000 -0.182 0.000 0.978 184 Q CA 1.622 57.119 55.803 -0.511 0.000 0.844 184 Q CB -0.367 27.691 28.738 -1.133 0.000 0.898 184 Q HN 0.536 nan 8.270 nan 0.000 0.426 185 L N 0.607 121.901 121.223 0.118 0.000 2.017 185 L HA -0.162 4.178 4.340 0.000 0.000 0.208 185 L C 1.929 178.878 176.870 0.133 0.000 1.073 185 L CA 1.611 56.624 54.840 0.289 0.000 0.745 185 L CB -0.361 41.876 42.059 0.296 0.000 0.894 185 L HN 0.185 nan 8.230 nan 0.000 0.432 186 L N -1.705 119.545 121.223 0.045 0.000 2.083 186 L HA -0.241 4.100 4.340 0.000 0.000 0.209 186 L C 2.537 179.434 176.870 0.046 0.000 1.083 186 L CA 1.592 56.444 54.840 0.020 0.000 0.752 186 L CB -0.888 41.158 42.059 -0.021 0.000 0.899 186 L HN 0.395 nan 8.230 nan 0.000 0.433 187 Y N 1.002 121.273 120.300 -0.049 0.000 2.114 187 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 187 Y C 2.490 178.398 175.900 0.014 0.000 1.165 187 Y CA 1.695 59.778 58.100 -0.029 0.000 1.148 187 Y CB -0.209 38.219 38.460 -0.054 0.000 0.972 187 Y HN 0.099 nan 8.280 nan 0.000 0.504 188 A N 0.377 123.255 122.820 0.096 0.000 1.930 188 A HA -0.111 4.209 4.320 0.000 0.000 0.217 188 A C 2.250 179.773 177.584 -0.102 0.000 1.175 188 A CA 1.613 53.659 52.037 0.015 0.000 0.627 188 A CB -1.091 18.038 19.000 0.216 0.000 0.815 188 A HN 0.581 nan 8.150 nan 0.000 0.443 189 L N -1.152 120.042 121.223 -0.048 0.000 2.042 189 L HA -0.199 4.142 4.340 0.000 0.000 0.210 189 L C 2.914 179.720 176.870 -0.106 0.000 1.076 189 L CA 1.219 56.021 54.840 -0.064 0.000 0.749 189 L CB -0.538 41.504 42.059 -0.028 0.000 0.893 189 L HN 0.291 nan 8.230 nan 0.000 0.432 190 R N -0.199 120.216 120.500 -0.143 0.000 2.062 190 R HA -0.123 4.217 4.340 0.000 0.000 0.231 190 R C 2.642 178.812 176.300 -0.216 0.000 1.136 190 R CA 1.762 57.764 56.100 -0.163 0.000 0.948 190 R CB -0.806 29.393 30.300 -0.168 0.000 0.845 190 R HN 0.366 nan 8.270 nan 0.000 0.430 191 S N 0.627 116.108 115.700 -0.364 0.000 2.399 191 S HA -0.068 4.402 4.470 0.000 0.000 0.231 191 S C 1.826 176.304 174.600 -0.203 0.000 1.022 191 S CA 0.882 58.866 58.200 -0.360 0.000 0.983 191 S CB -0.095 62.721 63.200 -0.640 0.000 0.803 191 S HN 0.298 nan 8.310 nan 0.000 0.480 192 L N 0.744 121.857 121.223 -0.182 0.000 2.612 192 L HA 0.290 4.631 4.340 0.000 0.000 0.230 192 L C 0.502 177.319 176.870 -0.088 0.000 1.140 192 L CA -0.133 54.627 54.840 -0.133 0.000 0.896 192 L CB -0.193 41.754 42.059 -0.188 0.000 1.065 192 L HN 0.121 nan 8.230 nan 0.000 0.447 193 K N 0.070 120.416 120.400 -0.089 0.000 3.071 193 K HA -0.205 4.115 4.320 0.000 0.000 0.265 193 K C 0.792 177.365 176.600 -0.046 0.000 1.060 193 K CA 0.564 56.815 56.287 -0.060 0.000 0.767 193 K CB -1.936 30.538 32.500 -0.042 0.000 1.241 193 K HN 0.395 nan 8.250 nan 0.000 0.486 194 L N -0.905 120.286 121.223 -0.054 0.000 2.202 194 L HA 0.121 4.461 4.340 0.000 0.000 0.205 194 L C 1.107 177.961 176.870 -0.026 0.000 1.083 194 L CA 0.735 55.554 54.840 -0.036 0.000 0.790 194 L CB 0.156 42.189 42.059 -0.044 0.000 0.942 194 L HN 0.129 nan 8.230 nan 0.000 0.452 195 L N -0.464 120.739 121.223 -0.034 0.000 2.401 195 L HA 0.420 4.760 4.340 0.000 0.000 0.266 195 L C -0.363 176.489 176.870 -0.030 0.000 0.991 195 L CA -0.748 54.077 54.840 -0.025 0.000 0.818 195 L CB 2.373 44.418 42.059 -0.022 0.000 1.321 195 L HN 0.024 nan 8.230 nan 0.000 0.413 196 R N 0.635 121.122 120.500 -0.022 0.000 2.707 196 R HA 0.035 4.375 4.340 0.000 0.000 0.270 196 R C 0.626 176.912 176.300 -0.024 0.000 1.083 196 R CA -0.519 55.567 56.100 -0.023 0.000 1.182 196 R CB 0.869 31.160 30.300 -0.016 0.000 1.084 196 R HN 0.517 nan 8.270 nan 0.000 0.528 197 E N 1.745 121.929 120.200 -0.025 0.000 2.085 197 E HA -0.237 4.113 4.350 0.000 0.000 0.194 197 E C 1.313 177.900 176.600 -0.022 0.000 0.994 197 E CA 2.222 58.607 56.400 -0.025 0.000 0.801 197 E CB -0.109 29.578 29.700 -0.023 0.000 0.743 197 E HN 0.683 nan 8.360 nan 0.000 0.453 198 D N -0.000 120.389 120.400 -0.018 0.000 2.104 198 D HA -0.255 4.385 4.640 0.000 0.000 0.194 198 D C 1.811 178.102 176.300 -0.015 0.000 0.994 198 D CA 1.306 55.297 54.000 -0.016 0.000 0.830 198 D CB -0.621 40.172 40.800 -0.012 0.000 0.959 198 D HN 0.350 nan 8.370 nan 0.000 0.452 199 Q N 0.142 119.935 119.800 -0.012 0.000 2.135 199 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 199 Q C 2.647 178.640 176.000 -0.011 0.000 0.981 199 Q CA 0.981 56.779 55.803 -0.008 0.000 0.856 199 Q CB -0.056 28.679 28.738 -0.005 0.000 0.902 199 Q HN 0.420 nan 8.270 nan 0.000 0.425 200 I N 0.388 120.947 120.570 -0.018 0.000 2.315 200 I HA -0.270 3.900 4.170 0.000 0.000 0.248 200 I C 2.258 178.357 176.117 -0.030 0.000 1.117 200 I CA 0.738 62.024 61.300 -0.023 0.000 1.404 200 I CB -0.112 37.871 38.000 -0.028 0.000 1.071 200 I HN 0.221 nan 8.210 nan 0.000 0.419 201 Q N 0.322 120.102 119.800 -0.032 0.000 2.084 201 Q HA -0.254 4.087 4.340 0.000 0.000 0.202 201 Q C 2.004 177.979 176.000 -0.041 0.000 0.978 201 Q CA 1.537 57.314 55.803 -0.043 0.000 0.844 201 Q CB -0.399 28.316 28.738 -0.037 0.000 0.898 201 Q HN 0.435 nan 8.270 nan 0.000 0.426 202 E N 0.337 120.523 120.200 -0.024 0.000 2.072 202 E HA -0.095 4.255 4.350 0.000 0.000 0.191 202 E C 1.974 178.571 176.600 -0.006 0.000 0.985 202 E CA 0.898 57.291 56.400 -0.013 0.000 0.801 202 E CB -0.238 29.460 29.700 -0.003 0.000 0.750 202 E HN 0.086 nan 8.360 nan 0.000 0.452 203 V N 0.663 120.575 119.914 -0.003 0.000 2.407 203 V HA -0.229 3.891 4.120 0.000 0.000 0.248 203 V C 2.441 178.541 176.094 0.011 0.000 1.055 203 V CA 1.664 63.970 62.300 0.010 0.000 1.049 203 V CB -0.420 31.409 31.823 0.009 0.000 0.662 203 V HN 0.305 nan 8.190 nan 0.000 0.455 204 L N 0.024 121.233 121.223 -0.023 0.000 2.056 204 L HA -0.150 4.190 4.340 0.000 0.000 0.207 204 L C 2.950 179.760 176.870 -0.100 0.000 1.078 204 L CA 1.977 56.781 54.840 -0.059 0.000 0.749 204 L CB -0.929 41.056 42.059 -0.123 0.000 0.901 204 L HN 0.400 nan 8.230 nan 0.000 0.433 205 K N 0.509 120.853 120.400 -0.094 0.000 2.002 205 K HA -0.092 4.228 4.320 0.000 0.000 0.209 205 K C 2.250 178.865 176.600 0.024 0.000 1.048 205 K CA 1.549 57.796 56.287 -0.067 0.000 0.930 205 K CB -1.468 31.004 32.500 -0.047 0.000 0.714 205 K HN 0.388 nan 8.250 nan 0.000 0.438 206 A N 0.635 123.473 122.820 0.031 0.000 1.986 206 A HA -0.164 4.156 4.320 0.000 0.000 0.220 206 A C 2.577 180.211 177.584 0.083 0.000 1.171 206 A CA 2.492 54.560 52.037 0.052 0.000 0.640 206 A CB -0.921 18.105 19.000 0.044 0.000 0.811 206 A HN 0.588 nan 8.150 nan 0.000 0.451 207 S N -1.377 114.393 115.700 0.116 0.000 2.382 207 S HA -0.083 4.387 4.470 0.000 0.000 0.228 207 S C 1.100 175.814 174.600 0.189 0.000 1.027 207 S CA 0.912 59.208 58.200 0.160 0.000 0.991 207 S CB -0.404 62.919 63.200 0.205 0.000 0.823 207 S HN 0.707 nan 8.310 nan 0.000 0.469 208 H N 0.000 119.071 119.070 0.001 0.000 2.539 208 H HA 0.000 4.556 4.556 0.000 0.000 0.296 208 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 208 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 208 H HN 0.000 nan 8.280 nan 0.000 0.496