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 1nut_1_B DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLRXXXXXX XXXXXXXXXX XXXXVPELKL LCGADVLKTF QTPNLWKDAH DATA SEQUENCE IQEIVEKFGL VCVGRVSHDP KGYIAESPIL RMHQHNIHLA KEPVQNEISA DATA SEQUENCE TYIRRALGQG QSVKYLIPDA VITYIKDHGL YT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.565 174.600 -0.059 0.000 1.055 3 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 4 R N 0.094 120.558 120.500 -0.061 0.000 2.500 4 R HA 0.585 4.911 4.340 -0.023 0.000 0.275 4 R C -0.484 175.795 176.300 -0.035 0.000 1.051 4 R CA -0.605 55.451 56.100 -0.074 0.000 1.088 4 R CB 0.586 30.844 30.300 -0.069 0.000 1.063 4 R HN 0.595 nan 8.270 nan 0.000 0.511 5 I N 3.739 124.285 120.570 -0.040 0.000 2.371 5 I HA 0.179 4.335 4.170 -0.023 0.000 0.290 5 I C -2.022 174.193 176.117 0.163 0.000 1.028 5 I CA -2.230 59.107 61.300 0.062 0.000 1.345 5 I CB 1.287 39.337 38.000 0.083 0.000 1.407 5 I HN 0.212 nan 8.210 nan 0.000 0.501 6 P HA 0.170 nan 4.420 nan 0.000 0.276 6 P C -0.913 176.485 177.300 0.164 0.000 1.230 6 P CA -0.081 63.097 63.100 0.130 0.000 0.776 6 P CB 0.922 32.677 31.700 0.092 0.000 0.888 7 V N 4.321 124.325 119.914 0.151 0.000 2.735 7 V HA 0.400 4.506 4.120 -0.023 0.000 0.310 7 V C -0.186 175.979 176.094 0.119 0.000 1.061 7 V CA -0.712 61.658 62.300 0.116 0.000 0.913 7 V CB 2.613 34.453 31.823 0.029 0.000 1.005 7 V HN 0.177 nan 8.190 nan 0.000 0.428 8 V N 5.412 125.395 119.914 0.116 0.000 2.495 8 V HA 0.516 4.622 4.120 -0.023 0.000 0.298 8 V C -0.403 175.762 176.094 0.119 0.000 1.031 8 V CA -0.513 61.868 62.300 0.134 0.000 0.871 8 V CB 1.776 33.664 31.823 0.108 0.000 0.988 8 V HN 0.631 nan 8.190 nan 0.000 0.432 9 L N 5.519 126.851 121.223 0.182 0.000 2.295 9 L HA 0.604 4.930 4.340 -0.023 0.000 0.285 9 L C -0.687 176.270 176.870 0.145 0.000 1.035 9 L CA -0.594 54.331 54.840 0.141 0.000 0.806 9 L CB 1.598 43.768 42.059 0.185 0.000 1.214 9 L HN 0.461 nan 8.230 nan 0.000 0.426 10 L N 3.746 124.991 121.223 0.038 0.000 2.325 10 L HA 0.803 5.129 4.340 -0.023 0.000 0.281 10 L C -0.473 176.413 176.870 0.026 0.000 1.004 10 L CA -0.202 54.643 54.840 0.009 0.000 0.823 10 L CB 1.535 43.543 42.059 -0.086 0.000 1.236 10 L HN 0.630 nan 8.230 nan 0.000 0.415 11 A N 4.935 127.829 122.820 0.123 0.000 2.291 11 A HA 0.697 5.003 4.320 -0.023 0.000 0.311 11 A C -0.516 177.238 177.584 0.284 0.000 1.224 11 A CA -0.480 51.655 52.037 0.163 0.000 0.821 11 A CB 0.540 19.665 19.000 0.209 0.000 1.172 11 A HN 0.802 nan 8.150 nan 0.000 0.494 12 C N 1.279 120.714 119.300 0.226 0.000 2.349 12 C HA 1.026 5.472 4.460 -0.023 0.000 0.361 12 C C 1.042 176.105 174.990 0.123 0.000 1.189 12 C CA 0.776 59.935 59.018 0.236 0.000 2.155 12 C CB 1.056 28.882 27.740 0.142 0.000 2.336 12 C HN 1.528 nan 8.230 nan 0.000 0.540 13 G N 0.626 109.416 108.800 -0.017 0.000 2.356 13 G HA2 0.243 4.189 3.960 -0.023 0.000 0.288 13 G HA3 0.243 4.189 3.960 -0.023 0.000 0.288 13 G C 0.203 174.822 174.900 -0.468 0.000 1.302 13 G CA 0.253 45.080 45.100 -0.455 0.000 0.887 13 G HN 0.518 nan 8.290 nan 0.000 0.521 14 S N -0.979 114.405 115.700 -0.527 0.000 2.406 14 S HA 0.222 4.679 4.470 -0.023 0.000 0.224 14 S C 0.809 175.334 174.600 -0.125 0.000 1.030 14 S CA 1.049 59.120 58.200 -0.216 0.000 0.958 14 S CB -0.360 62.786 63.200 -0.090 0.000 0.811 14 S HN 1.137 nan 8.310 nan 0.000 0.489 15 F N 1.707 121.590 119.950 -0.111 0.000 2.866 15 F HA -0.170 4.342 4.527 -0.024 0.000 0.254 15 F C 0.282 176.093 175.800 0.018 0.000 1.009 15 F CA 0.057 57.971 58.000 -0.143 0.000 0.907 15 F CB -2.139 36.754 39.000 -0.179 0.000 0.859 15 F HN 0.159 nan 8.300 nan 0.000 0.842 16 N N 1.649 120.430 118.700 0.134 0.000 2.886 16 N HA 0.345 5.071 4.740 -0.023 0.000 0.285 16 N C -2.563 172.963 175.510 0.027 0.000 1.706 16 N CA -1.863 51.292 53.050 0.175 0.000 0.904 16 N CB 1.130 39.708 38.487 0.152 0.000 1.224 16 N HN 0.102 nan 8.380 nan 0.000 0.488 17 P HA 0.287 nan 4.420 nan 0.000 0.289 17 P C -0.026 177.424 177.300 0.250 0.000 1.300 17 P CA -0.739 62.466 63.100 0.174 0.000 0.828 17 P CB 1.707 33.505 31.700 0.163 0.000 1.235 18 I N 0.660 121.393 120.570 0.272 0.000 2.692 18 I HA 0.130 4.286 4.170 -0.023 0.000 0.284 18 I C 0.386 176.714 176.117 0.353 0.000 1.159 18 I CA 0.624 62.178 61.300 0.424 0.000 1.423 18 I CB 0.615 38.728 38.000 0.187 0.000 1.380 18 I HN 0.490 nan 8.210 nan 0.000 0.580 19 T N 2.307 117.127 114.554 0.444 0.000 2.910 19 T HA 0.356 4.692 4.350 -0.023 0.000 0.287 19 T C 0.763 175.508 174.700 0.076 0.000 1.050 19 T CA -0.855 61.304 62.100 0.097 0.000 1.011 19 T CB 1.258 70.055 68.868 -0.117 0.000 1.195 19 T HN 0.569 nan 8.240 nan 0.000 0.540 20 N N 0.052 118.775 118.700 0.039 0.000 2.289 20 N HA -0.082 4.644 4.740 -0.023 0.000 0.184 20 N C 2.259 177.796 175.510 0.046 0.000 1.016 20 N CA 1.821 54.903 53.050 0.054 0.000 0.872 20 N CB -0.790 37.731 38.487 0.056 0.000 0.973 20 N HN 0.822 nan 8.380 nan 0.000 0.433 21 M N -0.182 119.403 119.600 -0.025 0.000 2.156 21 M HA -0.023 4.443 4.480 -0.023 0.000 0.264 21 M C 2.086 178.411 176.300 0.043 0.000 1.067 21 M CA 1.624 56.903 55.300 -0.034 0.000 1.131 21 M CB -1.718 30.811 32.600 -0.120 0.000 1.368 21 M HN 0.278 nan 8.290 nan 0.000 0.416 22 H N 0.363 119.524 119.070 0.151 0.000 2.352 22 H HA -0.013 4.535 4.556 -0.015 0.000 0.299 22 H C 2.063 177.555 175.328 0.274 0.000 1.097 22 H CA 1.730 57.923 56.048 0.242 0.000 1.311 22 H CB -0.179 29.805 29.762 0.370 0.000 1.377 22 H HN 0.562 nan 8.280 nan 0.000 0.504 23 L N -0.016 121.392 121.223 0.310 0.000 2.027 23 L HA -0.151 4.175 4.340 -0.023 0.000 0.206 23 L C 2.650 179.663 176.870 0.237 0.000 1.074 23 L CA 1.023 55.992 54.840 0.215 0.000 0.745 23 L CB -0.247 41.868 42.059 0.092 0.000 0.898 23 L HN 0.135 nan 8.230 nan 0.000 0.433 24 R N 0.676 121.280 120.500 0.174 0.000 2.105 24 R HA -0.213 4.113 4.340 -0.023 0.000 0.239 24 R C 2.267 178.666 176.300 0.166 0.000 1.135 24 R CA 1.681 57.871 56.100 0.150 0.000 0.967 24 R CB -0.548 29.809 30.300 0.095 0.000 0.861 24 R HN 0.293 nan 8.270 nan 0.000 0.442 25 M N -0.855 118.841 119.600 0.159 0.000 2.106 25 M HA -0.212 4.254 4.480 -0.023 0.000 0.259 25 M C 1.388 177.725 176.300 0.063 0.000 1.068 25 M CA 1.926 57.271 55.300 0.075 0.000 1.100 25 M CB -0.212 32.411 32.600 0.039 0.000 1.351 25 M HN 0.198 nan 8.290 nan 0.000 0.404 26 F N 0.863 120.877 119.950 0.106 0.000 2.134 26 F HA -0.205 4.308 4.527 -0.024 0.000 0.299 26 F C 2.555 178.565 175.800 0.350 0.000 1.097 26 F CA 1.474 59.581 58.000 0.179 0.000 1.264 26 F CB -0.567 38.415 39.000 -0.031 0.000 1.001 26 F HN 0.191 nan 8.300 nan 0.000 0.479 27 E N 0.078 120.570 120.200 0.486 0.000 2.077 27 E HA -0.152 4.184 4.350 -0.023 0.000 0.193 27 E C 2.559 179.268 176.600 0.182 0.000 0.989 27 E CA 1.265 57.885 56.400 0.368 0.000 0.800 27 E CB -0.815 29.046 29.700 0.269 0.000 0.746 27 E HN 0.245 nan 8.360 nan 0.000 0.452 28 V N 1.570 121.568 119.914 0.140 0.000 2.358 28 V HA -0.204 3.902 4.120 -0.023 0.000 0.246 28 V C 2.460 178.592 176.094 0.064 0.000 1.047 28 V CA 1.667 64.014 62.300 0.078 0.000 1.035 28 V CB -0.828 31.026 31.823 0.052 0.000 0.658 28 V HN 0.235 nan 8.190 nan 0.000 0.452 29 A N 0.129 122.981 122.820 0.053 0.000 1.902 29 A HA -0.268 4.038 4.320 -0.023 0.000 0.217 29 A C 2.404 179.985 177.584 -0.005 0.000 1.181 29 A CA 2.189 54.238 52.037 0.021 0.000 0.623 29 A CB -0.552 18.429 19.000 -0.031 0.000 0.818 29 A HN 0.500 nan 8.150 nan 0.000 0.443 30 R N -0.470 120.007 120.500 -0.038 0.000 2.066 30 R HA -0.155 4.171 4.340 -0.023 0.000 0.232 30 R C 1.529 177.563 176.300 -0.443 0.000 1.131 30 R CA 1.812 57.707 56.100 -0.341 0.000 0.955 30 R CB -0.377 29.585 30.300 -0.563 0.000 0.851 30 R HN 0.402 nan 8.270 nan 0.000 0.432 31 D N -0.567 119.707 120.400 -0.210 0.000 2.123 31 D HA -0.191 4.435 4.640 -0.023 0.000 0.196 31 D C 1.728 178.007 176.300 -0.036 0.000 0.992 31 D CA 1.532 55.468 54.000 -0.107 0.000 0.833 31 D CB -0.396 40.398 40.800 -0.010 0.000 0.954 31 D HN 0.421 nan 8.370 nan 0.000 0.455 32 H N 0.314 119.342 119.070 -0.069 0.000 2.319 32 H HA -0.007 4.537 4.556 -0.021 0.000 0.299 32 H C 2.117 177.436 175.328 -0.015 0.000 1.092 32 H CA 1.352 57.384 56.048 -0.027 0.000 1.302 32 H CB -0.392 29.355 29.762 -0.025 0.000 1.373 32 H HN 0.065 nan 8.280 nan 0.000 0.497 33 L N -0.715 120.442 121.223 -0.111 0.000 2.131 33 L HA -0.184 4.142 4.340 -0.023 0.000 0.210 33 L C 2.329 179.247 176.870 0.081 0.000 1.092 33 L CA 1.510 56.287 54.840 -0.105 0.000 0.759 33 L CB -0.517 41.434 42.059 -0.179 0.000 0.903 33 L HN 0.535 nan 8.230 nan 0.000 0.435 34 H N -1.523 117.508 119.070 -0.064 0.000 2.395 34 H HA -0.168 4.376 4.556 -0.021 0.000 0.299 34 H C 2.207 177.498 175.328 -0.062 0.000 1.070 34 H CA 0.594 56.613 56.048 -0.050 0.000 1.356 34 H CB 0.344 30.063 29.762 -0.070 0.000 1.401 34 H HN 0.183 nan 8.280 nan 0.000 0.524 35 Q N 0.904 120.724 119.800 0.033 0.000 2.291 35 Q HA -0.114 4.212 4.340 -0.023 0.000 0.206 35 Q C 2.315 178.282 176.000 -0.055 0.000 0.976 35 Q CA 1.763 57.550 55.803 -0.027 0.000 0.875 35 Q CB -0.303 28.400 28.738 -0.058 0.000 0.927 35 Q HN 0.560 nan 8.270 nan 0.000 0.450 36 T N -4.487 110.022 114.554 -0.075 0.000 2.915 36 T HA 0.068 4.405 4.350 -0.023 0.000 0.269 36 T C 1.623 176.310 174.700 -0.023 0.000 1.071 36 T CA 1.289 63.364 62.100 -0.042 0.000 1.132 36 T CB -0.296 68.592 68.868 0.033 0.000 0.878 36 T HN 0.481 nan 8.240 nan 0.000 0.479 37 G N 1.059 109.850 108.800 -0.016 0.000 2.253 37 G HA2 -0.309 3.637 3.960 -0.023 0.000 0.251 37 G HA3 -0.309 3.637 3.960 -0.023 0.000 0.251 37 G C 0.954 175.796 174.900 -0.097 0.000 0.998 37 G CA 0.486 45.557 45.100 -0.048 0.000 0.621 37 G HN 0.532 nan 8.290 nan 0.000 0.524 38 M N -0.582 118.923 119.600 -0.157 0.000 2.558 38 M HA 0.318 4.784 4.480 -0.023 0.000 0.255 38 M C 0.405 176.317 176.300 -0.646 0.000 1.113 38 M CA 0.884 55.924 55.300 -0.433 0.000 1.097 38 M CB 0.162 32.373 32.600 -0.648 0.000 1.426 38 M HN 0.327 nan 8.290 nan 0.000 0.488 39 Y N -1.028 119.267 120.300 -0.010 0.000 2.609 39 Y HA 0.503 5.040 4.550 -0.022 0.000 0.342 39 Y C -0.342 175.568 175.900 0.017 0.000 1.058 39 Y CA -1.305 56.800 58.100 0.008 0.000 1.055 39 Y CB 1.285 39.746 38.460 0.001 0.000 1.292 39 Y HN -0.129 nan 8.280 nan 0.000 0.476 40 Q N 1.562 121.487 119.800 0.208 0.000 2.337 40 Q HA 0.528 4.855 4.340 -0.023 0.000 0.260 40 Q C -2.027 174.097 176.000 0.207 0.000 0.982 40 Q CA -0.590 55.262 55.803 0.082 0.000 0.734 40 Q CB 1.648 30.366 28.738 -0.032 0.000 1.272 40 Q HN 0.644 nan 8.270 nan 0.000 0.461 41 V N 6.697 126.835 119.914 0.374 0.000 2.479 41 V HA 0.050 4.156 4.120 -0.023 0.000 0.281 41 V C 1.222 177.375 176.094 0.099 0.000 1.031 41 V CA 0.447 62.828 62.300 0.135 0.000 1.038 41 V CB 0.483 32.230 31.823 -0.127 0.000 0.981 41 V HN 0.830 nan 8.190 nan 0.000 0.478 42 I N 1.742 122.390 120.570 0.131 0.000 4.035 42 I HA 0.439 4.595 4.170 -0.023 0.000 0.321 42 I C 0.558 176.809 176.117 0.224 0.000 1.289 42 I CA 0.260 61.639 61.300 0.132 0.000 1.236 42 I CB 0.446 38.508 38.000 0.104 0.000 1.076 42 I HN 0.646 nan 8.210 nan 0.000 0.418 43 Q N 0.755 120.742 119.800 0.313 0.000 2.527 43 Q HA 0.643 4.969 4.340 -0.023 0.000 0.280 43 Q C -1.331 174.914 176.000 0.407 0.000 0.977 43 Q CA -0.569 55.455 55.803 0.368 0.000 0.837 43 Q CB 2.233 31.075 28.738 0.174 0.000 1.454 43 Q HN 0.306 nan 8.270 nan 0.000 0.387 44 G N 2.307 111.214 108.800 0.179 0.000 2.495 44 G HA2 0.752 4.698 3.960 -0.023 0.000 0.318 44 G HA3 0.752 4.698 3.960 -0.023 0.000 0.318 44 G C -1.197 173.583 174.900 -0.200 0.000 1.257 44 G CA -0.527 44.568 45.100 -0.008 0.000 0.962 44 G HN 0.542 nan 8.290 nan 0.000 0.483 45 I N 1.771 122.320 120.570 -0.036 0.000 2.478 45 I HA 0.283 4.439 4.170 -0.023 0.000 0.287 45 I C -1.045 175.016 176.117 -0.093 0.000 1.042 45 I CA -0.758 60.450 61.300 -0.153 0.000 1.067 45 I CB 2.273 40.159 38.000 -0.190 0.000 1.233 45 I HN 0.160 nan 8.210 nan 0.000 0.431 46 I N 4.927 125.341 120.570 -0.261 0.000 2.304 46 I HA 0.201 4.358 4.170 -0.023 0.000 0.291 46 I C 0.407 176.379 176.117 -0.242 0.000 1.018 46 I CA 0.102 61.202 61.300 -0.333 0.000 1.260 46 I CB 1.460 39.066 38.000 -0.656 0.000 1.390 46 I HN 0.404 nan 8.210 nan 0.000 0.475 47 S N 8.256 123.910 115.700 -0.077 0.000 2.622 47 S HA 0.567 5.024 4.470 -0.023 0.000 0.283 47 S C -2.605 172.107 174.600 0.188 0.000 1.197 47 S CA -1.497 56.738 58.200 0.057 0.000 1.146 47 S CB 0.341 63.609 63.200 0.113 0.000 1.007 47 S HN 0.202 nan 8.310 nan 0.000 0.478 48 P HA 0.051 nan 4.420 nan 0.000 0.268 48 P C -0.004 177.401 177.300 0.176 0.000 1.204 48 P CA -0.243 63.027 63.100 0.283 0.000 0.768 48 P CB 0.631 32.434 31.700 0.172 0.000 0.842 49 V N 3.800 123.800 119.914 0.144 0.000 3.139 49 V HA -0.004 4.102 4.120 -0.023 0.000 0.307 49 V C 0.816 176.983 176.094 0.121 0.000 1.095 49 V CA -0.135 62.222 62.300 0.094 0.000 1.160 49 V CB 0.381 32.182 31.823 -0.037 0.000 1.003 49 V HN 0.613 nan 8.190 nan 0.000 0.489 50 N N 3.210 122.004 118.700 0.158 0.000 2.482 50 N HA 0.016 4.742 4.740 -0.023 0.000 0.260 50 N C 0.469 176.083 175.510 0.173 0.000 1.236 50 N CA -0.140 52.991 53.050 0.135 0.000 0.938 50 N CB 1.045 39.610 38.487 0.131 0.000 1.128 50 N HN 0.693 nan 8.380 nan 0.000 0.448 51 D N 0.509 120.977 120.400 0.114 0.000 2.310 51 D HA -0.100 4.526 4.640 -0.023 0.000 0.212 51 D C 1.429 177.789 176.300 0.100 0.000 0.965 51 D CA 1.122 55.185 54.000 0.104 0.000 0.879 51 D CB 0.005 40.846 40.800 0.068 0.000 0.921 51 D HN 0.717 nan 8.370 nan 0.000 0.510 52 T N -2.226 112.402 114.554 0.122 0.000 3.085 52 T HA -0.132 4.204 4.350 -0.023 0.000 0.263 52 T C 1.019 175.764 174.700 0.075 0.000 1.127 52 T CA -0.332 61.824 62.100 0.093 0.000 1.103 52 T CB -0.513 68.422 68.868 0.111 0.000 0.921 52 T HN 0.009 nan 8.240 nan 0.000 0.510 53 Y N 3.345 123.640 120.300 -0.008 0.000 2.811 53 Y HA 0.338 4.874 4.550 -0.024 0.000 0.334 53 Y C 1.379 177.135 175.900 -0.241 0.000 1.247 53 Y CA 0.499 58.468 58.100 -0.219 0.000 1.526 53 Y CB -0.420 37.925 38.460 -0.191 0.000 1.284 53 Y HN 0.539 nan 8.280 nan 0.000 0.586 54 G N 3.443 111.452 108.800 -1.318 0.000 2.551 54 G HA2 -0.089 3.857 3.960 -0.023 0.000 0.383 54 G HA3 -0.089 3.857 3.960 -0.023 0.000 0.383 54 G C -0.561 174.024 174.900 -0.525 0.000 1.370 54 G CA 0.844 45.306 45.100 -1.063 0.000 0.940 54 G HN 1.329 nan 8.290 nan 0.000 0.524 55 K N -0.595 119.559 120.400 -0.410 0.000 2.579 55 K HA 0.948 5.254 4.320 -0.023 0.000 0.250 55 K C -0.171 176.334 176.600 -0.157 0.000 0.952 55 K CA 1.175 57.329 56.287 -0.222 0.000 0.857 55 K CB 1.104 33.499 32.500 -0.175 0.000 1.123 55 K HN 2.288 nan 8.250 nan 0.000 0.433 56 K N -0.849 119.493 120.400 -0.098 0.000 2.772 56 K HA 0.709 5.015 4.320 -0.023 0.000 0.292 56 K C -0.500 176.099 176.600 -0.001 0.000 1.049 56 K CA -0.035 56.226 56.287 -0.042 0.000 0.846 56 K CB -0.187 32.294 32.500 -0.031 0.000 1.514 56 K HN 1.375 nan 8.250 nan 0.000 0.373 57 D N 1.328 121.743 120.400 0.025 0.000 2.688 57 D HA 0.475 5.102 4.640 -0.023 0.000 0.228 57 D C 0.066 176.425 176.300 0.098 0.000 1.116 57 D CA -0.046 53.986 54.000 0.054 0.000 1.023 57 D CB -0.294 40.544 40.800 0.063 0.000 1.100 57 D HN 0.639 nan 8.370 nan 0.000 0.487 58 L N 1.400 122.674 121.223 0.085 0.000 2.305 58 L HA 0.627 4.953 4.340 -0.023 0.000 0.281 58 L C 0.806 177.736 176.870 0.100 0.000 1.085 58 L CA -1.026 53.885 54.840 0.118 0.000 0.813 58 L CB 1.082 43.205 42.059 0.107 0.000 1.157 58 L HN 0.406 nan 8.230 nan 0.000 0.436 59 A N 4.536 127.427 122.820 0.118 0.000 2.425 59 A HA 0.590 4.897 4.320 -0.023 0.000 0.242 59 A C 0.479 178.100 177.584 0.062 0.000 1.077 59 A CA 0.031 52.079 52.037 0.018 0.000 0.781 59 A CB -0.182 18.765 19.000 -0.087 0.000 1.020 59 A HN 1.176 nan 8.150 nan 0.000 0.494 60 A N 1.418 124.284 122.820 0.077 0.000 2.587 60 A HA 0.331 4.637 4.320 -0.023 0.000 0.233 60 A C 1.672 179.246 177.584 -0.017 0.000 1.049 60 A CA 0.528 52.592 52.037 0.045 0.000 0.754 60 A CB -0.323 18.702 19.000 0.041 0.000 0.977 60 A HN 2.052 nan 8.150 nan 0.000 0.509 61 S N 1.607 117.323 115.700 0.028 0.000 2.383 61 S HA -0.314 4.142 4.470 -0.023 0.000 0.229 61 S C 1.582 176.174 174.600 -0.014 0.000 1.030 61 S CA 2.003 60.220 58.200 0.027 0.000 1.002 61 S CB -1.016 62.212 63.200 0.047 0.000 0.829 61 S HN 1.139 nan 8.310 nan 0.000 0.467 62 H N -0.004 119.017 119.070 -0.083 0.000 2.457 62 H HA 0.047 4.590 4.556 -0.022 0.000 0.294 62 H C 2.022 177.281 175.328 -0.115 0.000 1.064 62 H CA 1.573 57.547 56.048 -0.124 0.000 1.330 62 H CB -0.629 29.027 29.762 -0.176 0.000 1.395 62 H HN 0.436 nan 8.280 nan 0.000 0.541 63 H N 1.082 119.775 119.070 -0.628 0.000 2.363 63 H HA 0.072 4.615 4.556 -0.023 0.000 0.301 63 H C 2.206 177.363 175.328 -0.284 0.000 1.074 63 H CA 1.398 57.196 56.048 -0.418 0.000 1.354 63 H CB 0.026 29.595 29.762 -0.321 0.000 1.397 63 H HN 0.428 nan 8.280 nan 0.000 0.516 64 R N 0.041 120.523 120.500 -0.030 0.000 2.092 64 R HA -0.060 4.266 4.340 -0.023 0.000 0.231 64 R C 2.438 178.696 176.300 -0.071 0.000 1.119 64 R CA 0.951 57.051 56.100 -0.000 0.000 0.970 64 R CB -0.204 30.146 30.300 0.084 0.000 0.864 64 R HN 0.060 nan 8.270 nan 0.000 0.440 65 V N 1.030 120.896 119.914 -0.080 0.000 2.358 65 V HA -0.229 3.877 4.120 -0.023 0.000 0.246 65 V C 2.442 178.439 176.094 -0.162 0.000 1.047 65 V CA 1.956 64.198 62.300 -0.098 0.000 1.035 65 V CB -0.607 31.188 31.823 -0.048 0.000 0.658 65 V HN 0.398 nan 8.190 nan 0.000 0.452 66 A N -0.565 122.123 122.820 -0.221 0.000 1.902 66 A HA -0.249 4.057 4.320 -0.023 0.000 0.217 66 A C 2.235 179.545 177.584 -0.457 0.000 1.181 66 A CA 2.264 54.101 52.037 -0.334 0.000 0.623 66 A CB -0.477 18.251 19.000 -0.452 0.000 0.818 66 A HN 0.496 nan 8.150 nan 0.000 0.443 67 M N -0.657 118.622 119.600 -0.536 0.000 2.159 67 M HA -0.128 4.338 4.480 -0.023 0.000 0.263 67 M C 2.522 178.699 176.300 -0.206 0.000 1.063 67 M CA 1.373 56.446 55.300 -0.378 0.000 1.110 67 M CB -0.411 32.050 32.600 -0.233 0.000 1.374 67 M HN 0.489 nan 8.290 nan 0.000 0.411 68 A N 0.247 122.951 122.820 -0.193 0.000 1.898 68 A HA -0.175 4.131 4.320 -0.023 0.000 0.216 68 A C 2.167 179.628 177.584 -0.205 0.000 1.181 68 A CA 1.672 53.585 52.037 -0.206 0.000 0.620 68 A CB -0.692 18.140 19.000 -0.280 0.000 0.819 68 A HN 0.447 nan 8.150 nan 0.000 0.442 69 R N -0.339 120.048 120.500 -0.188 0.000 2.073 69 R HA -0.080 4.246 4.340 -0.023 0.000 0.234 69 R C 1.991 178.214 176.300 -0.129 0.000 1.134 69 R CA 1.590 57.598 56.100 -0.154 0.000 0.952 69 R CB -0.413 29.814 30.300 -0.123 0.000 0.850 69 R HN 0.525 nan 8.270 nan 0.000 0.433 70 L N 0.143 121.290 121.223 -0.126 0.000 2.017 70 L HA -0.147 4.179 4.340 -0.023 0.000 0.208 70 L C 2.702 179.529 176.870 -0.072 0.000 1.073 70 L CA 1.366 56.158 54.840 -0.079 0.000 0.745 70 L CB -0.574 41.444 42.059 -0.067 0.000 0.894 70 L HN 0.327 nan 8.230 nan 0.000 0.432 71 A N -0.196 122.570 122.820 -0.090 0.000 1.978 71 A HA -0.135 4.171 4.320 -0.023 0.000 0.220 71 A C 2.089 179.611 177.584 -0.103 0.000 1.170 71 A CA 1.394 53.386 52.037 -0.075 0.000 0.636 71 A CB -0.559 18.398 19.000 -0.071 0.000 0.810 71 A HN 0.434 nan 8.150 nan 0.000 0.448 72 L N -0.741 120.394 121.223 -0.147 0.000 2.592 72 L HA -0.004 4.322 4.340 -0.023 0.000 0.227 72 L C 2.194 178.984 176.870 -0.134 0.000 1.127 72 L CA 0.034 54.762 54.840 -0.187 0.000 0.884 72 L CB -0.278 41.620 42.059 -0.270 0.000 1.065 72 L HN 0.463 nan 8.230 nan 0.000 0.457 73 Q N 0.129 119.876 119.800 -0.088 0.000 2.181 73 Q HA -0.187 4.140 4.340 -0.023 0.000 0.205 73 Q C 1.836 177.811 176.000 -0.040 0.000 0.980 73 Q CA 2.027 57.796 55.803 -0.056 0.000 0.862 73 Q CB -0.214 28.505 28.738 -0.032 0.000 0.905 73 Q HN 0.569 nan 8.270 nan 0.000 0.429 74 T N -2.950 111.582 114.554 -0.036 0.000 3.188 74 T HA 0.141 4.477 4.350 -0.023 0.000 0.250 74 T C 0.500 175.194 174.700 -0.010 0.000 1.077 74 T CA -0.233 61.860 62.100 -0.011 0.000 0.967 74 T CB 0.512 69.384 68.868 0.006 0.000 1.006 74 T HN -0.058 nan 8.240 nan 0.000 0.552 75 S N 2.035 117.701 115.700 -0.057 0.000 2.489 75 S HA 0.368 4.824 4.470 -0.023 0.000 0.291 75 S C 0.338 174.925 174.600 -0.022 0.000 1.151 75 S CA -0.680 57.477 58.200 -0.071 0.000 1.082 75 S CB 0.869 63.906 63.200 -0.270 0.000 1.019 75 S HN 0.507 nan 8.310 nan 0.000 0.492 76 D N 3.394 123.861 120.400 0.111 0.000 2.368 76 D HA 0.105 4.731 4.640 -0.023 0.000 0.218 76 D C 0.859 177.294 176.300 0.226 0.000 1.112 76 D CA -0.183 53.896 54.000 0.132 0.000 0.834 76 D CB -0.136 40.747 40.800 0.139 0.000 0.953 76 D HN 0.734 nan 8.370 nan 0.000 0.505 77 W N -0.164 121.110 121.300 -0.044 0.000 1.952 77 W HA 0.370 5.014 4.660 -0.027 0.000 0.236 77 W C -0.940 175.525 176.519 -0.090 0.000 0.880 77 W CA -0.448 56.872 57.345 -0.041 0.000 1.095 77 W CB -0.028 29.429 29.460 -0.005 0.000 0.933 77 W HN -0.238 nan 8.180 nan 0.000 0.553 78 I N 4.352 124.455 120.570 -0.779 0.000 2.377 78 I HA 0.450 4.606 4.170 -0.023 0.000 0.293 78 I C 0.269 176.059 176.117 -0.545 0.000 0.987 78 I CA -0.775 59.968 61.300 -0.928 0.000 1.185 78 I CB 1.560 38.720 38.000 -1.401 0.000 1.341 78 I HN -0.119 nan 8.210 nan 0.000 0.455 79 R N 4.801 125.042 120.500 -0.431 0.000 2.808 79 R HA 0.779 5.105 4.340 -0.023 0.000 0.272 79 R C -1.754 174.371 176.300 -0.293 0.000 0.995 79 R CA -0.806 55.119 56.100 -0.292 0.000 0.917 79 R CB 2.085 32.285 30.300 -0.166 0.000 1.217 79 R HN 0.364 nan 8.270 nan 0.000 0.471 80 V N 1.260 121.036 119.914 -0.231 0.000 2.539 80 V HA 0.333 4.439 4.120 -0.023 0.000 0.292 80 V C -1.033 175.002 176.094 -0.098 0.000 1.045 80 V CA -0.244 61.932 62.300 -0.207 0.000 0.945 80 V CB 1.504 33.202 31.823 -0.207 0.000 0.993 80 V HN 0.868 nan 8.190 nan 0.000 0.464 81 D N 7.171 127.545 120.400 -0.043 0.000 2.505 81 D HA 0.459 5.085 4.640 -0.023 0.000 0.250 81 D C -2.097 174.281 176.300 0.130 0.000 1.164 81 D CA -1.667 52.384 54.000 0.085 0.000 0.870 81 D CB 2.589 43.509 40.800 0.199 0.000 1.160 81 D HN 0.440 nan 8.370 nan 0.000 0.549 82 P HA 0.001 nan 4.420 nan 0.000 0.245 82 P C 1.430 178.802 177.300 0.120 0.000 1.212 82 P CA -0.173 62.981 63.100 0.090 0.000 0.774 82 P CB 0.072 31.797 31.700 0.042 0.000 0.999 83 W N 2.609 123.917 121.300 0.012 0.000 2.302 83 W HA -0.233 4.412 4.660 -0.024 0.000 0.320 83 W C 2.302 178.759 176.519 -0.103 0.000 1.241 83 W CA 2.421 59.721 57.345 -0.074 0.000 1.264 83 W CB -0.614 28.752 29.460 -0.157 0.000 1.154 83 W HN 0.029 nan 8.180 nan 0.000 0.483 84 E N -0.151 120.127 120.200 0.130 0.000 2.058 84 E HA -0.295 4.041 4.350 -0.023 0.000 0.194 84 E C 2.259 178.732 176.600 -0.211 0.000 0.997 84 E CA 2.402 58.731 56.400 -0.118 0.000 0.801 84 E CB -0.496 29.299 29.700 0.159 0.000 0.746 84 E HN 0.347 nan 8.360 nan 0.000 0.450 85 S N -0.138 115.518 115.700 -0.074 0.000 2.447 85 S HA -0.097 4.359 4.470 -0.023 0.000 0.233 85 S C 1.498 176.031 174.600 -0.112 0.000 1.006 85 S CA 0.929 59.099 58.200 -0.050 0.000 0.957 85 S CB -0.119 63.088 63.200 0.011 0.000 0.773 85 S HN 0.305 nan 8.310 nan 0.000 0.507 86 E N 0.659 120.743 120.200 -0.194 0.000 2.478 86 E HA 0.097 4.433 4.350 -0.023 0.000 0.194 86 E C 0.269 176.685 176.600 -0.308 0.000 1.045 86 E CA -0.028 56.246 56.400 -0.209 0.000 0.868 86 E CB 0.108 29.703 29.700 -0.175 0.000 0.885 86 E HN 0.509 nan 8.360 nan 0.000 0.505 87 Q N -0.078 119.449 119.800 -0.455 0.000 2.471 87 Q HA 0.126 4.452 4.340 -0.023 0.000 0.223 87 Q C 1.073 176.930 176.000 -0.238 0.000 1.045 87 Q CA 0.168 55.696 55.803 -0.460 0.000 0.956 87 Q CB 0.573 28.927 28.738 -0.640 0.000 1.249 87 Q HN 0.115 nan 8.270 nan 0.000 0.549 88 A N 0.798 123.509 122.820 -0.182 0.000 1.898 88 A HA -0.141 4.165 4.320 -0.023 0.000 0.216 88 A C 0.913 178.464 177.584 -0.056 0.000 1.181 88 A CA 1.518 53.496 52.037 -0.097 0.000 0.620 88 A CB 0.063 19.019 19.000 -0.072 0.000 0.819 88 A HN 0.650 nan 8.150 nan 0.000 0.442 89 Q N -2.933 116.831 119.800 -0.059 0.000 2.528 89 Q HA 0.427 4.753 4.340 -0.023 0.000 0.289 89 Q C -1.403 174.621 176.000 0.041 0.000 1.091 89 Q CA -1.194 54.623 55.803 0.024 0.000 0.797 89 Q CB 1.241 30.005 28.738 0.044 0.000 1.466 89 Q HN 0.480 nan 8.270 nan 0.000 0.436 90 W N 2.282 123.575 121.300 -0.011 0.000 2.148 90 W HA 0.272 4.918 4.660 -0.024 0.000 0.347 90 W C -1.176 175.343 176.519 -0.000 0.000 1.288 90 W CA 0.505 57.859 57.345 0.015 0.000 1.252 90 W CB 0.381 29.904 29.460 0.106 0.000 1.156 90 W HN 0.532 nan 8.180 nan 0.000 0.580 91 M N 4.081 122.964 119.600 -1.195 0.000 2.501 91 M HA 0.190 4.656 4.480 -0.023 0.000 0.293 91 M C -0.541 174.864 176.300 -1.491 0.000 1.192 91 M CA -1.055 53.605 55.300 -1.066 0.000 0.886 91 M CB 2.381 34.699 32.600 -0.470 0.000 1.710 91 M HN 0.348 nan 8.290 nan 0.000 0.457 92 E N 0.671 120.241 120.200 -1.049 0.000 2.415 92 E HA 0.060 4.397 4.350 -0.023 0.000 0.262 92 E C 0.688 177.123 176.600 -0.275 0.000 1.038 92 E CA 0.191 56.229 56.400 -0.603 0.000 0.921 92 E CB 0.423 30.023 29.700 -0.166 0.000 0.950 92 E HN 0.584 nan 8.360 nan 0.000 0.438 93 T N 1.087 115.604 114.554 -0.062 0.000 2.653 93 T HA -0.223 4.114 4.350 -0.023 0.000 0.268 93 T C 1.798 176.518 174.700 0.032 0.000 1.035 93 T CA 1.287 63.430 62.100 0.071 0.000 1.154 93 T CB -0.155 68.897 68.868 0.307 0.000 0.862 93 T HN 0.307 nan 8.240 nan 0.000 0.441 94 V N 1.355 121.275 119.914 0.010 0.000 2.469 94 V HA -0.216 3.891 4.120 -0.023 0.000 0.251 94 V C 2.284 178.332 176.094 -0.078 0.000 1.064 94 V CA 1.791 64.054 62.300 -0.062 0.000 1.066 94 V CB -0.427 31.265 31.823 -0.218 0.000 0.667 94 V HN 0.507 nan 8.190 nan 0.000 0.461 95 K N -0.935 119.410 120.400 -0.092 0.000 2.217 95 K HA -0.046 4.260 4.320 -0.023 0.000 0.202 95 K C 1.872 178.508 176.600 0.060 0.000 1.051 95 K CA 1.255 57.529 56.287 -0.021 0.000 0.952 95 K CB -0.100 32.373 32.500 -0.044 0.000 0.736 95 K HN 0.439 nan 8.250 nan 0.000 0.453 96 V N 1.549 121.504 119.914 0.068 0.000 2.488 96 V HA -0.162 3.944 4.120 -0.023 0.000 0.246 96 V C 2.093 178.246 176.094 0.099 0.000 1.046 96 V CA 1.243 63.657 62.300 0.189 0.000 1.053 96 V CB -0.314 31.642 31.823 0.221 0.000 0.679 96 V HN 0.239 nan 8.190 nan 0.000 0.458 97 L N -0.446 120.730 121.223 -0.078 0.000 2.056 97 L HA -0.159 4.167 4.340 -0.023 0.000 0.207 97 L C 2.800 179.490 176.870 -0.300 0.000 1.078 97 L CA 1.645 56.268 54.840 -0.361 0.000 0.749 97 L CB -0.492 41.068 42.059 -0.832 0.000 0.901 97 L HN 0.233 nan 8.230 nan 0.000 0.433 98 R N -1.142 119.305 120.500 -0.088 0.000 2.083 98 R HA -0.237 4.089 4.340 -0.023 0.000 0.237 98 R C 2.316 178.619 176.300 0.004 0.000 1.137 98 R CA 1.792 57.960 56.100 0.113 0.000 0.951 98 R CB -0.711 29.665 30.300 0.127 0.000 0.851 98 R HN 0.374 nan 8.270 nan 0.000 0.434 99 H N 0.312 119.247 119.070 -0.224 0.000 2.289 99 H HA -0.158 4.384 4.556 -0.024 0.000 0.296 99 H C 1.942 176.947 175.328 -0.539 0.000 1.091 99 H CA 2.017 57.740 56.048 -0.542 0.000 1.274 99 H CB -0.153 28.888 29.762 -1.201 0.000 1.364 99 H HN 0.279 nan 8.280 nan 0.000 0.490 100 H N -1.575 117.268 119.070 -0.378 0.000 2.457 100 H HA -0.108 4.435 4.556 -0.022 0.000 0.294 100 H C 2.139 177.353 175.328 -0.190 0.000 1.064 100 H CA 1.451 57.309 56.048 -0.316 0.000 1.330 100 H CB -0.294 29.385 29.762 -0.139 0.000 1.395 100 H HN 0.584 nan 8.280 nan 0.000 0.541 101 H N 0.739 119.756 119.070 -0.088 0.000 2.357 101 H HA -0.056 4.486 4.556 -0.023 0.000 0.301 101 H C 2.241 177.535 175.328 -0.056 0.000 1.082 101 H CA 1.724 57.786 56.048 0.024 0.000 1.342 101 H CB 0.129 30.031 29.762 0.233 0.000 1.389 101 H HN 0.027 nan 8.280 nan 0.000 0.511 102 S N 0.382 115.941 115.700 -0.236 0.000 2.353 102 S HA -0.167 4.289 4.470 -0.023 0.000 0.222 102 S C 1.969 176.371 174.600 -0.330 0.000 1.035 102 S CA 1.583 59.599 58.200 -0.305 0.000 1.025 102 S CB -0.157 62.879 63.200 -0.274 0.000 0.902 102 S HN 0.473 nan 8.310 nan 0.000 0.440 103 K N 0.798 120.948 120.400 -0.416 0.000 2.152 103 K HA -0.045 4.261 4.320 -0.023 0.000 0.206 103 K C 1.975 178.457 176.600 -0.197 0.000 1.048 103 K CA 0.974 57.061 56.287 -0.333 0.000 0.933 103 K CB -0.362 31.893 32.500 -0.408 0.000 0.721 103 K HN 0.320 nan 8.250 nan 0.000 0.447 104 L N 0.649 121.766 121.223 -0.175 0.000 2.093 104 L HA -0.165 4.161 4.340 -0.023 0.000 0.208 104 L C 2.155 178.948 176.870 -0.129 0.000 1.085 104 L CA 1.004 55.780 54.840 -0.107 0.000 0.755 104 L CB -0.312 41.716 42.059 -0.052 0.000 0.904 104 L HN 0.195 nan 8.230 nan 0.000 0.435 105 L N -1.078 120.018 121.223 -0.211 0.000 2.313 105 L HA -0.019 4.307 4.340 -0.023 0.000 0.214 105 L C 0.802 177.599 176.870 -0.121 0.000 1.119 105 L CA 0.093 54.828 54.840 -0.174 0.000 0.809 105 L CB -0.324 41.594 42.059 -0.235 0.000 0.933 105 L HN 0.247 nan 8.230 nan 0.000 0.449 128 P HA 0.459 nan 4.420 nan 0.000 0.278 128 P C -0.713 176.689 177.300 0.171 0.000 1.238 128 P CA -0.386 62.789 63.100 0.125 0.000 0.794 128 P CB 0.614 32.379 31.700 0.109 0.000 0.955 129 E N 1.258 121.565 120.200 0.179 0.000 2.289 129 E HA 0.257 4.593 4.350 -0.023 0.000 0.278 129 E C -0.630 176.082 176.600 0.186 0.000 1.032 129 E CA -0.733 55.786 56.400 0.198 0.000 0.854 129 E CB 0.850 30.672 29.700 0.203 0.000 1.046 129 E HN 0.257 nan 8.360 nan 0.000 0.409 130 L N 3.562 124.929 121.223 0.241 0.000 2.264 130 L HA 0.289 4.615 4.340 -0.023 0.000 0.289 130 L C -0.889 176.077 176.870 0.159 0.000 1.044 130 L CA -0.023 54.925 54.840 0.180 0.000 0.807 130 L CB 0.516 42.684 42.059 0.182 0.000 1.192 130 L HN 0.343 nan 8.230 nan 0.000 0.425 131 K N 4.815 125.261 120.400 0.077 0.000 2.316 131 K HA 0.487 4.793 4.320 -0.023 0.000 0.251 131 K C -1.318 175.291 176.600 0.015 0.000 0.934 131 K CA -1.019 55.308 56.287 0.067 0.000 0.802 131 K CB 2.301 34.820 32.500 0.032 0.000 1.171 131 K HN 0.448 nan 8.250 nan 0.000 0.426 132 L N 3.250 124.488 121.223 0.024 0.000 2.380 132 L HA 0.313 4.639 4.340 -0.023 0.000 0.273 132 L C -1.133 175.730 176.870 -0.012 0.000 1.138 132 L CA -0.366 54.478 54.840 0.007 0.000 0.832 132 L CB 0.633 42.720 42.059 0.047 0.000 1.124 132 L HN 0.514 nan 8.230 nan 0.000 0.454 133 L N 6.724 127.912 121.223 -0.058 0.000 2.322 133 L HA 0.757 5.083 4.340 -0.023 0.000 0.281 133 L C -0.604 176.202 176.870 -0.106 0.000 1.014 133 L CA -0.117 54.643 54.840 -0.134 0.000 0.815 133 L CB 1.069 42.933 42.059 -0.324 0.000 1.247 133 L HN 0.959 nan 8.230 nan 0.000 0.421 134 C N 1.552 120.793 119.300 -0.098 0.000 3.295 134 C HA 0.926 5.373 4.460 -0.023 0.000 0.341 134 C C 0.370 175.305 174.990 -0.092 0.000 1.418 134 C CA -0.325 58.647 59.018 -0.078 0.000 1.240 134 C CB 0.969 28.671 27.740 -0.064 0.000 1.562 134 C HN 1.136 nan 8.230 nan 0.000 0.457 135 G N -0.087 108.660 108.800 -0.089 0.000 2.504 135 G HA2 0.575 4.522 3.960 -0.023 0.000 0.288 135 G HA3 0.575 4.522 3.960 -0.023 0.000 0.288 135 G C 0.954 175.759 174.900 -0.159 0.000 1.182 135 G CA -0.021 45.017 45.100 -0.103 0.000 0.894 135 G HN 1.937 nan 8.290 nan 0.000 0.521 136 A N 0.371 123.095 122.820 -0.160 0.000 2.024 136 A HA -0.103 4.203 4.320 -0.023 0.000 0.220 136 A C 2.015 179.380 177.584 -0.365 0.000 1.164 136 A CA 2.135 54.072 52.037 -0.166 0.000 0.643 136 A CB -0.368 18.590 19.000 -0.069 0.000 0.806 136 A HN 0.738 nan 8.150 nan 0.000 0.451 137 D N 0.017 120.056 120.400 -0.602 0.000 2.178 137 D HA -0.108 4.518 4.640 -0.023 0.000 0.202 137 D C 1.745 177.848 176.300 -0.327 0.000 0.974 137 D CA 1.483 55.059 54.000 -0.707 0.000 0.841 137 D CB -0.831 39.710 40.800 -0.431 0.000 0.953 137 D HN 0.265 nan 8.370 nan 0.000 0.478 138 V N 1.244 121.001 119.914 -0.262 0.000 2.427 138 V HA -0.168 3.938 4.120 -0.023 0.000 0.248 138 V C 2.725 178.513 176.094 -0.510 0.000 1.051 138 V CA 0.912 63.072 62.300 -0.233 0.000 1.048 138 V CB -0.590 31.139 31.823 -0.156 0.000 0.666 138 V HN 0.199 nan 8.190 nan 0.000 0.456 139 L N 0.069 120.974 121.223 -0.530 0.000 2.079 139 L HA -0.232 4.094 4.340 -0.023 0.000 0.210 139 L C 2.593 179.081 176.870 -0.637 0.000 1.081 139 L CA 1.982 56.401 54.840 -0.701 0.000 0.752 139 L CB -0.309 41.621 42.059 -0.214 0.000 0.896 139 L HN 0.310 nan 8.230 nan 0.000 0.433 140 K N -0.661 119.424 120.400 -0.525 0.000 2.211 140 K HA -0.169 4.137 4.320 -0.023 0.000 0.203 140 K C 1.827 178.215 176.600 -0.353 0.000 1.050 140 K CA 1.646 57.503 56.287 -0.716 0.000 0.945 140 K CB -0.030 32.147 32.500 -0.538 0.000 0.732 140 K HN 0.514 nan 8.250 nan 0.000 0.451 141 T N -1.619 112.802 114.554 -0.222 0.000 3.051 141 T HA -0.072 4.265 4.350 -0.023 0.000 0.269 141 T C 1.437 176.275 174.700 0.229 0.000 1.127 141 T CA 0.372 62.509 62.100 0.062 0.000 1.107 141 T CB -0.321 68.707 68.868 0.267 0.000 0.898 141 T HN 0.019 nan 8.240 nan 0.000 0.517 142 F N 2.373 122.228 119.950 -0.159 0.000 2.333 142 F HA 0.070 4.587 4.527 -0.017 0.000 0.300 142 F C 2.447 178.218 175.800 -0.050 0.000 1.083 142 F CA 0.216 58.041 58.000 -0.291 0.000 1.395 142 F CB -0.800 37.967 39.000 -0.388 0.000 1.056 142 F HN 0.403 nan 8.300 nan 0.000 0.529 143 Q N -1.153 118.725 119.800 0.130 0.000 2.398 143 Q HA 0.023 4.349 4.340 -0.023 0.000 0.204 143 Q C 0.589 176.649 176.000 0.100 0.000 0.932 143 Q CA 0.419 56.269 55.803 0.078 0.000 0.916 143 Q CB -0.249 28.485 28.738 -0.007 0.000 1.024 143 Q HN 0.104 nan 8.270 nan 0.000 0.504 144 T N 4.026 118.664 114.554 0.139 0.000 2.793 144 T HA 0.102 4.438 4.350 -0.023 0.000 0.289 144 T C -2.355 172.421 174.700 0.128 0.000 0.956 144 T CA -0.918 61.256 62.100 0.122 0.000 1.177 144 T CB 0.360 69.309 68.868 0.134 0.000 0.897 144 T HN -0.015 nan 8.240 nan 0.000 0.533 145 P HA 0.005 nan 4.420 nan 0.000 0.263 145 P C 0.387 177.726 177.300 0.066 0.000 1.175 145 P CA 0.140 63.281 63.100 0.068 0.000 0.761 145 P CB 0.227 31.954 31.700 0.044 0.000 0.794 146 N N 0.425 119.163 118.700 0.063 0.000 2.708 146 N HA -0.202 4.524 4.740 -0.023 0.000 0.249 146 N C 0.254 175.791 175.510 0.045 0.000 1.097 146 N CA 0.531 53.608 53.050 0.046 0.000 0.710 146 N CB -1.276 37.225 38.487 0.023 0.000 1.032 146 N HN 0.311 nan 8.380 nan 0.000 0.551 147 L N -2.446 118.835 121.223 0.095 0.000 2.547 147 L HA 0.366 4.692 4.340 -0.023 0.000 0.218 147 L C -0.262 176.599 176.870 -0.015 0.000 1.048 147 L CA 0.935 55.807 54.840 0.054 0.000 0.859 147 L CB 0.338 42.488 42.059 0.151 0.000 1.128 147 L HN 0.245 nan 8.230 nan 0.000 0.483 148 W N 0.560 121.918 121.300 0.096 0.000 2.998 148 W HA 0.464 5.109 4.660 -0.025 0.000 0.335 148 W C -0.360 176.154 176.519 -0.008 0.000 1.110 148 W CA -0.724 56.675 57.345 0.090 0.000 1.230 148 W CB 1.192 30.726 29.460 0.124 0.000 1.405 148 W HN -0.354 nan 8.180 nan 0.000 0.493 149 K N 2.300 122.775 120.400 0.125 0.000 2.322 149 K HA 0.039 4.345 4.320 -0.023 0.000 0.283 149 K C 0.476 177.095 176.600 0.031 0.000 1.042 149 K CA -0.286 55.970 56.287 -0.053 0.000 0.958 149 K CB 1.039 33.294 32.500 -0.409 0.000 0.984 149 K HN 0.429 nan 8.250 nan 0.000 0.473 150 D N 2.300 122.712 120.400 0.020 0.000 2.149 150 D HA -0.198 4.428 4.640 -0.023 0.000 0.198 150 D C 1.735 178.046 176.300 0.019 0.000 0.990 150 D CA 1.440 55.445 54.000 0.009 0.000 0.839 150 D CB -0.054 40.751 40.800 0.009 0.000 0.948 150 D HN 0.684 nan 8.370 nan 0.000 0.460 151 A N 0.606 123.447 122.820 0.035 0.000 1.908 151 A HA -0.236 4.070 4.320 -0.023 0.000 0.218 151 A C 1.918 179.611 177.584 0.183 0.000 1.181 151 A CA 1.564 53.653 52.037 0.087 0.000 0.627 151 A CB -1.003 18.057 19.000 0.100 0.000 0.818 151 A HN 0.436 nan 8.150 nan 0.000 0.445 152 H N -0.954 118.151 119.070 0.058 0.000 2.357 152 H HA -0.027 4.514 4.556 -0.024 0.000 0.301 152 H C 2.044 177.373 175.328 0.002 0.000 1.082 152 H CA 1.178 57.283 56.048 0.095 0.000 1.342 152 H CB -0.088 29.805 29.762 0.218 0.000 1.389 152 H HN 0.461 nan 8.280 nan 0.000 0.511 153 I N 0.797 121.370 120.570 0.005 0.000 2.226 153 I HA -0.293 3.863 4.170 -0.023 0.000 0.245 153 I C 2.773 178.751 176.117 -0.230 0.000 1.100 153 I CA 1.211 62.295 61.300 -0.361 0.000 1.374 153 I CB -0.274 37.380 38.000 -0.577 0.000 1.057 153 I HN 0.318 nan 8.210 nan 0.000 0.413 154 Q N 1.026 120.753 119.800 -0.121 0.000 2.050 154 Q HA -0.295 4.031 4.340 -0.023 0.000 0.202 154 Q C 2.181 178.070 176.000 -0.184 0.000 0.980 154 Q CA 1.997 57.716 55.803 -0.140 0.000 0.840 154 Q CB -0.071 28.637 28.738 -0.051 0.000 0.898 154 Q HN 0.485 nan 8.270 nan 0.000 0.424 155 E N 0.071 120.226 120.200 -0.075 0.000 2.085 155 E HA -0.208 4.128 4.350 -0.023 0.000 0.194 155 E C 1.979 178.570 176.600 -0.014 0.000 0.994 155 E CA 1.309 57.669 56.400 -0.066 0.000 0.801 155 E CB -0.149 29.565 29.700 0.024 0.000 0.743 155 E HN 0.469 nan 8.360 nan 0.000 0.453 156 I N 0.691 121.294 120.570 0.054 0.000 2.163 156 I HA -0.257 3.899 4.170 -0.023 0.000 0.243 156 I C 2.428 178.584 176.117 0.065 0.000 1.085 156 I CA 1.388 62.777 61.300 0.148 0.000 1.347 156 I CB -0.239 37.788 38.000 0.045 0.000 1.044 156 I HN 0.185 nan 8.210 nan 0.000 0.408 157 V N -2.681 117.180 119.914 -0.088 0.000 3.541 157 V HA 0.016 4.122 4.120 -0.023 0.000 0.267 157 V C 1.832 177.779 176.094 -0.245 0.000 1.213 157 V CA 1.032 63.269 62.300 -0.105 0.000 1.149 157 V CB -0.198 31.584 31.823 -0.069 0.000 0.822 157 V HN 0.475 nan 8.190 nan 0.000 0.462 158 E N 1.012 120.980 120.200 -0.386 0.000 2.175 158 E HA -0.014 4.322 4.350 -0.023 0.000 0.195 158 E C 2.132 178.569 176.600 -0.271 0.000 0.934 158 E CA 0.425 56.578 56.400 -0.412 0.000 0.870 158 E CB 0.176 29.549 29.700 -0.544 0.000 0.838 158 E HN 0.556 nan 8.360 nan 0.000 0.474 159 K N -1.130 119.044 120.400 -0.376 0.000 2.186 159 K HA 0.034 4.340 4.320 -0.023 0.000 0.202 159 K C 0.408 176.536 176.600 -0.787 0.000 1.052 159 K CA 0.651 56.553 56.287 -0.641 0.000 0.965 159 K CB 0.208 32.151 32.500 -0.928 0.000 0.746 159 K HN -0.030 nan 8.250 nan 0.000 0.457 160 F N -0.730 119.164 119.950 -0.094 0.000 3.103 160 F HA 0.556 5.070 4.527 -0.023 0.000 0.165 160 F C 0.896 176.696 175.800 0.000 0.000 1.556 160 F CA -0.211 57.756 58.000 -0.056 0.000 0.907 160 F CB 0.061 39.031 39.000 -0.050 0.000 1.988 160 F HN -0.029 nan 8.300 nan 0.000 0.364 161 G N -0.550 108.410 108.800 0.266 0.000 2.559 161 G HA2 0.543 4.489 3.960 -0.023 0.000 0.291 161 G HA3 0.543 4.489 3.960 -0.023 0.000 0.291 161 G C -2.681 172.312 174.900 0.155 0.000 1.424 161 G CA -0.597 44.611 45.100 0.181 0.000 0.786 161 G HN 0.417 nan 8.290 nan 0.000 0.485 162 L N 0.274 121.585 121.223 0.147 0.000 2.438 162 L HA 0.784 5.110 4.340 -0.023 0.000 0.270 162 L C -1.128 175.821 176.870 0.132 0.000 0.972 162 L CA -0.743 54.164 54.840 0.113 0.000 0.831 162 L CB 2.177 44.296 42.059 0.100 0.000 1.273 162 L HN 0.456 nan 8.230 nan 0.000 0.405 163 V N 4.255 124.212 119.914 0.070 0.000 2.409 163 V HA 0.459 4.566 4.120 -0.023 0.000 0.291 163 V C -0.453 175.620 176.094 -0.034 0.000 1.020 163 V CA -0.584 61.740 62.300 0.041 0.000 0.848 163 V CB 1.476 33.289 31.823 -0.018 0.000 0.990 163 V HN 0.925 nan 8.190 nan 0.000 0.430 164 C N 6.551 125.819 119.300 -0.053 0.000 2.351 164 C HA 0.813 5.260 4.460 -0.023 0.000 0.326 164 C C -0.130 174.796 174.990 -0.107 0.000 1.272 164 C CA -0.235 58.734 59.018 -0.082 0.000 1.650 164 C CB 0.717 28.415 27.740 -0.070 0.000 2.257 164 C HN 0.702 nan 8.230 nan 0.000 0.505 165 V N 6.115 125.971 119.914 -0.097 0.000 2.472 165 V HA 0.598 4.704 4.120 -0.023 0.000 0.290 165 V C 1.241 177.293 176.094 -0.069 0.000 1.037 165 V CA 0.169 62.417 62.300 -0.086 0.000 0.908 165 V CB 1.448 33.233 31.823 -0.064 0.000 0.985 165 V HN 1.166 nan 8.190 nan 0.000 0.454 166 G N 4.306 113.071 108.800 -0.060 0.000 2.544 166 G HA2 0.460 4.406 3.960 -0.023 0.000 0.242 166 G HA3 0.460 4.406 3.960 -0.023 0.000 0.242 166 G C -0.276 174.621 174.900 -0.005 0.000 1.247 166 G CA -0.341 44.737 45.100 -0.036 0.000 0.840 166 G HN 0.667 nan 8.290 nan 0.000 0.578 167 R N 0.149 120.674 120.500 0.041 0.000 2.698 167 R HA 0.298 4.624 4.340 -0.023 0.000 0.275 167 R C -0.990 175.396 176.300 0.144 0.000 1.001 167 R CA -0.954 55.202 56.100 0.094 0.000 0.896 167 R CB 2.329 32.696 30.300 0.112 0.000 1.218 167 R HN 0.379 nan 8.270 nan 0.000 0.462 168 V N 2.509 122.474 119.914 0.084 0.000 2.584 168 V HA 0.061 4.168 4.120 -0.023 0.000 0.303 168 V C 1.355 177.440 176.094 -0.015 0.000 1.035 168 V CA 2.228 64.545 62.300 0.028 0.000 1.172 168 V CB 0.506 32.331 31.823 0.004 0.000 0.896 168 V HN 1.224 nan 8.190 nan 0.000 0.486 169 S N 2.567 118.216 115.700 -0.085 0.000 2.659 169 S HA -0.210 4.246 4.470 -0.023 0.000 0.264 169 S C 0.124 174.499 174.600 -0.374 0.000 1.310 169 S CA 1.094 59.168 58.200 -0.211 0.000 1.262 169 S CB -1.979 nan 63.200 nan 0.000 1.548 169 S HN 0.981 nan 8.310 nan 0.000 0.657 170 H N 0.179 119.243 119.070 -0.010 0.000 2.569 170 H HA 0.651 5.189 4.556 -0.031 0.000 0.357 170 H C -0.764 174.425 175.328 -0.232 0.000 1.153 170 H CA -0.310 55.721 56.048 -0.029 0.000 1.193 170 H CB 1.587 31.384 29.762 0.059 0.000 1.602 170 H HN 0.310 nan 8.280 nan 0.000 0.523 171 D N 3.025 123.148 120.400 -0.461 0.000 2.434 171 D HA 0.239 4.865 4.640 -0.023 0.000 0.275 171 D C -1.946 173.829 176.300 -0.876 0.000 1.172 171 D CA -2.170 51.527 54.000 -0.506 0.000 0.916 171 D CB 1.028 41.625 40.800 -0.338 0.000 1.041 171 D HN 0.250 nan 8.370 nan 0.000 0.501 172 P HA -0.197 nan 4.420 nan 0.000 0.216 172 P C 1.046 178.222 177.300 -0.207 0.000 1.153 172 P CA 1.250 64.141 63.100 -0.349 0.000 0.858 172 P CB 0.298 31.913 31.700 -0.143 0.000 0.789 173 K N -0.906 119.390 120.400 -0.173 0.000 2.063 173 K HA -0.089 4.217 4.320 -0.023 0.000 0.208 173 K C 2.350 178.911 176.600 -0.066 0.000 1.048 173 K CA 1.683 57.916 56.287 -0.089 0.000 0.928 173 K CB -1.030 31.426 32.500 -0.073 0.000 0.713 173 K HN 0.192 nan 8.250 nan 0.000 0.442 174 G N 0.156 108.882 108.800 -0.123 0.000 2.403 174 G HA2 -0.209 3.737 3.960 -0.023 0.000 0.216 174 G HA3 -0.209 3.737 3.960 -0.023 0.000 0.216 174 G C 1.099 176.062 174.900 0.106 0.000 1.154 174 G CA 0.458 45.540 45.100 -0.031 0.000 0.784 174 G HN 0.151 nan 8.290 nan 0.000 0.538 175 Y N 0.840 121.153 120.300 0.021 0.000 2.165 175 Y HA -0.015 4.520 4.550 -0.025 0.000 0.286 175 Y C 2.718 178.639 175.900 0.036 0.000 1.155 175 Y CA -0.033 58.085 58.100 0.029 0.000 1.164 175 Y CB -0.830 37.639 38.460 0.015 0.000 0.978 175 Y HN 0.154 nan 8.280 nan 0.000 0.513 176 I N -0.424 120.256 120.570 0.183 0.000 2.163 176 I HA -0.294 3.862 4.170 -0.023 0.000 0.240 176 I C 2.581 178.747 176.117 0.082 0.000 1.081 176 I CA 1.276 62.645 61.300 0.114 0.000 1.353 176 I CB -0.651 37.388 38.000 0.065 0.000 1.054 176 I HN 0.117 nan 8.210 nan 0.000 0.407 177 A N 0.390 123.247 122.820 0.063 0.000 1.972 177 A HA -0.206 4.100 4.320 -0.023 0.000 0.219 177 A C 2.084 179.699 177.584 0.052 0.000 1.169 177 A CA 1.611 53.675 52.037 0.044 0.000 0.635 177 A CB -0.548 18.469 19.000 0.028 0.000 0.810 177 A HN 0.508 nan 8.150 nan 0.000 0.446 178 E N -0.171 120.075 120.200 0.077 0.000 2.481 178 E HA 0.047 4.383 4.350 -0.023 0.000 0.195 178 E C 0.284 176.923 176.600 0.066 0.000 1.047 178 E CA 0.216 56.659 56.400 0.072 0.000 0.867 178 E CB 0.083 29.839 29.700 0.093 0.000 0.858 178 E HN 0.374 nan 8.360 nan 0.000 0.513 179 S N 1.973 117.717 115.700 0.073 0.000 2.422 179 S HA 0.145 4.601 4.470 -0.023 0.000 0.298 179 S C -1.541 173.083 174.600 0.039 0.000 1.118 179 S CA -1.978 56.258 58.200 0.060 0.000 1.083 179 S CB 1.009 64.257 63.200 0.079 0.000 0.971 179 S HN -0.109 nan 8.310 nan 0.000 0.478 180 P HA -0.111 nan 4.420 nan 0.000 0.218 180 P C 1.365 178.672 177.300 0.012 0.000 1.148 180 P CA 1.161 64.270 63.100 0.014 0.000 0.822 180 P CB 0.127 31.835 31.700 0.013 0.000 0.784 181 I N -0.765 119.822 120.570 0.028 0.000 2.277 181 I HA -0.161 3.995 4.170 -0.023 0.000 0.243 181 I C 2.716 178.904 176.117 0.118 0.000 1.094 181 I CA 0.951 62.291 61.300 0.067 0.000 1.393 181 I CB -0.596 37.421 38.000 0.029 0.000 1.078 181 I HN -0.180 nan 8.210 nan 0.000 0.417 182 L N 0.854 122.123 121.223 0.076 0.000 2.046 182 L HA -0.185 4.141 4.340 -0.023 0.000 0.208 182 L C 2.732 179.644 176.870 0.070 0.000 1.077 182 L CA 1.457 56.355 54.840 0.097 0.000 0.747 182 L CB -0.741 41.380 42.059 0.103 0.000 0.896 182 L HN 0.343 nan 8.230 nan 0.000 0.432 183 R N -0.495 120.025 120.500 0.032 0.000 2.237 183 R HA -0.109 4.217 4.340 -0.023 0.000 0.219 183 R C 1.756 178.026 176.300 -0.050 0.000 1.080 183 R CA 0.937 57.039 56.100 0.003 0.000 0.995 183 R CB -0.233 30.070 30.300 0.004 0.000 0.875 183 R HN 0.239 nan 8.270 nan 0.000 0.462 184 M N 0.672 120.195 119.600 -0.128 0.000 2.556 184 M HA 0.063 4.529 4.480 -0.023 0.000 0.245 184 M C 0.362 176.359 176.300 -0.506 0.000 1.128 184 M CA 0.912 56.017 55.300 -0.325 0.000 1.069 184 M CB -0.168 32.161 32.600 -0.451 0.000 1.469 184 M HN 0.247 nan 8.290 nan 0.000 0.494 185 H N -0.812 118.264 119.070 0.010 0.000 2.549 185 H HA 0.305 4.847 4.556 -0.024 0.000 0.253 185 H C 0.819 176.160 175.328 0.021 0.000 1.170 185 H CA -0.078 55.981 56.048 0.019 0.000 0.943 185 H CB 0.147 29.912 29.762 0.005 0.000 1.849 185 H HN 0.410 nan 8.280 nan 0.000 0.603 186 Q N -0.081 119.765 119.800 0.077 0.000 2.297 186 Q HA -0.166 4.160 4.340 -0.023 0.000 0.208 186 Q C 1.878 177.879 176.000 0.003 0.000 0.981 186 Q CA 0.897 56.719 55.803 0.030 0.000 0.876 186 Q CB 0.117 28.864 28.738 0.015 0.000 0.921 186 Q HN 0.526 nan 8.270 nan 0.000 0.446 187 H N 0.971 120.039 119.070 -0.004 0.000 2.456 187 H HA -0.041 4.502 4.556 -0.022 0.000 0.296 187 H C 0.487 175.788 175.328 -0.046 0.000 1.079 187 H CA 1.178 57.230 56.048 0.005 0.000 1.322 187 H CB 0.283 30.077 29.762 0.054 0.000 1.388 187 H HN 0.330 nan 8.280 nan 0.000 0.538 188 N N -0.238 118.492 118.700 0.050 0.000 2.230 188 N HA 0.186 4.912 4.740 -0.023 0.000 0.202 188 N C -0.503 174.878 175.510 -0.215 0.000 1.119 188 N CA -0.163 52.892 53.050 0.009 0.000 0.851 188 N CB 1.019 39.591 38.487 0.141 0.000 0.990 188 N HN 0.156 nan 8.380 nan 0.000 0.497 189 I N 1.184 121.535 120.570 -0.366 0.000 2.406 189 I HA 0.227 4.383 4.170 -0.023 0.000 0.290 189 I C -0.553 175.273 176.117 -0.485 0.000 0.999 189 I CA -0.699 60.439 61.300 -0.269 0.000 1.124 189 I CB 1.089 39.045 38.000 -0.073 0.000 1.289 189 I HN 0.095 nan 8.210 nan 0.000 0.441 190 H N 7.231 126.299 119.070 -0.004 0.000 2.589 190 H HA 0.437 4.978 4.556 -0.025 0.000 0.335 190 H C -0.813 174.443 175.328 -0.120 0.000 1.019 190 H CA -0.675 55.377 56.048 0.006 0.000 1.213 190 H CB 2.134 31.928 29.762 0.053 0.000 1.472 190 H HN 0.359 nan 8.280 nan 0.000 0.508 191 L N 2.824 123.989 121.223 -0.097 0.000 2.255 191 L HA 0.435 4.761 4.340 -0.023 0.000 0.289 191 L C 0.505 177.064 176.870 -0.518 0.000 1.046 191 L CA -0.749 53.966 54.840 -0.209 0.000 0.816 191 L CB 0.904 42.895 42.059 -0.114 0.000 1.197 191 L HN 0.544 nan 8.230 nan 0.000 0.427 192 A N 4.843 127.357 122.820 -0.511 0.000 2.274 192 A HA 0.477 4.783 4.320 -0.023 0.000 0.309 192 A C -0.113 177.343 177.584 -0.213 0.000 1.226 192 A CA -0.690 51.022 52.037 -0.543 0.000 0.853 192 A CB 0.478 19.287 19.000 -0.317 0.000 1.146 192 A HN 0.747 nan 8.150 nan 0.000 0.518 193 K N 1.821 122.150 120.400 -0.118 0.000 2.234 193 K HA 0.469 4.775 4.320 -0.023 0.000 0.282 193 K C -0.607 175.981 176.600 -0.019 0.000 1.039 193 K CA -0.420 55.838 56.287 -0.049 0.000 0.928 193 K CB 1.314 33.806 32.500 -0.014 0.000 1.039 193 K HN 0.402 nan 8.250 nan 0.000 0.470 194 E N 4.838 125.028 120.200 -0.017 0.000 2.042 194 E HA 0.152 4.488 4.350 -0.023 0.000 0.260 194 E C -1.720 174.881 176.600 0.002 0.000 0.975 194 E CA -2.669 53.730 56.400 -0.002 0.000 0.799 194 E CB 0.923 30.621 29.700 -0.003 0.000 1.131 194 E HN 0.539 nan 8.360 nan 0.000 0.423 195 P HA -0.052 nan 4.420 nan 0.000 0.236 195 P C -0.311 176.993 177.300 0.007 0.000 1.172 195 P CA 0.249 63.354 63.100 0.008 0.000 0.759 195 P CB 0.325 32.033 31.700 0.014 0.000 0.843 196 V N 1.014 120.933 119.914 0.009 0.000 2.409 196 V HA 0.192 4.298 4.120 -0.023 0.000 0.291 196 V C 0.232 176.328 176.094 0.004 0.000 1.020 196 V CA -0.678 61.626 62.300 0.007 0.000 0.848 196 V CB 1.590 33.422 31.823 0.014 0.000 0.990 196 V HN -0.079 nan 8.190 nan 0.000 0.430 197 Q N 4.210 124.010 119.800 -0.001 0.000 2.337 197 Q HA 0.112 4.438 4.340 -0.023 0.000 0.255 197 Q C -0.101 175.895 176.000 -0.007 0.000 1.205 197 Q CA 0.627 56.426 55.803 -0.005 0.000 0.902 197 Q CB -0.145 28.587 28.738 -0.010 0.000 1.433 197 Q HN 0.703 nan 8.270 nan 0.000 0.471 198 N N 2.908 121.605 118.700 -0.005 0.000 2.790 198 N HA 0.134 4.860 4.740 -0.023 0.000 0.256 198 N C -1.479 174.021 175.510 -0.016 0.000 1.409 198 N CA -0.333 52.712 53.050 -0.008 0.000 0.799 198 N CB 0.787 39.275 38.487 0.002 0.000 1.170 198 N HN 0.348 nan 8.380 nan 0.000 0.507 199 E N 2.069 122.255 120.200 -0.024 0.000 2.232 199 E HA 0.277 4.613 4.350 -0.023 0.000 0.296 199 E C -0.505 176.069 176.600 -0.043 0.000 1.372 199 E CA -0.196 56.188 56.400 -0.027 0.000 1.527 199 E CB -0.240 29.445 29.700 -0.025 0.000 1.424 199 E HN 0.544 nan 8.360 nan 0.000 0.485 200 I N 1.618 122.164 120.570 -0.041 0.000 2.352 200 I HA 0.113 4.269 4.170 -0.023 0.000 0.290 200 I C 0.424 176.523 176.117 -0.030 0.000 1.036 200 I CA -0.452 60.830 61.300 -0.030 0.000 1.336 200 I CB 0.928 38.912 38.000 -0.026 0.000 1.407 200 I HN 0.197 nan 8.210 nan 0.000 0.497 201 S N 4.703 120.416 115.700 0.022 0.000 2.509 201 S HA 0.566 5.023 4.470 -0.023 0.000 0.297 201 S C 0.816 175.446 174.600 0.050 0.000 1.118 201 S CA -0.413 57.803 58.200 0.026 0.000 1.074 201 S CB 2.009 65.236 63.200 0.045 0.000 1.038 201 S HN 0.712 nan 8.310 nan 0.000 0.498 202 A N 3.044 125.871 122.820 0.012 0.000 2.019 202 A HA 0.014 4.320 4.320 -0.023 0.000 0.219 202 A C 2.077 179.636 177.584 -0.041 0.000 1.164 202 A CA 2.019 54.052 52.037 -0.008 0.000 0.644 202 A CB -1.652 17.369 19.000 0.036 0.000 0.805 202 A HN 0.890 nan 8.150 nan 0.000 0.449 203 T N -1.447 113.108 114.554 0.002 0.000 2.720 203 T HA -0.199 4.137 4.350 -0.023 0.000 0.268 203 T C 1.782 176.479 174.700 -0.006 0.000 1.037 203 T CA 1.770 63.867 62.100 -0.005 0.000 1.144 203 T CB -0.428 68.457 68.868 0.028 0.000 0.864 203 T HN 0.642 nan 8.240 nan 0.000 0.444 204 Y N 1.773 122.043 120.300 -0.050 0.000 2.181 204 Y HA -0.100 4.450 4.550 0.001 0.000 0.288 204 Y C 2.037 177.900 175.900 -0.061 0.000 1.146 204 Y CA 0.751 58.825 58.100 -0.044 0.000 1.164 204 Y CB -0.447 37.993 38.460 -0.033 0.000 0.982 204 Y HN 0.062 nan 8.280 nan 0.000 0.515 205 I N 0.818 121.264 120.570 -0.206 0.000 2.163 205 I HA -0.325 3.831 4.170 -0.023 0.000 0.243 205 I C 2.416 178.320 176.117 -0.355 0.000 1.085 205 I CA 1.691 62.818 61.300 -0.288 0.000 1.347 205 I CB -1.251 36.661 38.000 -0.147 0.000 1.044 205 I HN 0.333 nan 8.210 nan 0.000 0.408 206 R N 0.021 120.315 120.500 -0.343 0.000 2.081 206 R HA -0.161 4.165 4.340 -0.023 0.000 0.235 206 R C 2.400 178.573 176.300 -0.211 0.000 1.131 206 R CA 1.229 57.119 56.100 -0.350 0.000 0.960 206 R CB -0.394 29.718 30.300 -0.314 0.000 0.856 206 R HN 0.324 nan 8.270 nan 0.000 0.436 207 R N 0.813 121.182 120.500 -0.219 0.000 2.081 207 R HA -0.102 4.224 4.340 -0.023 0.000 0.235 207 R C 2.215 178.381 176.300 -0.222 0.000 1.131 207 R CA 1.446 57.443 56.100 -0.172 0.000 0.960 207 R CB -0.219 30.004 30.300 -0.129 0.000 0.856 207 R HN 0.218 nan 8.270 nan 0.000 0.436 208 A N 1.148 123.720 122.820 -0.413 0.000 1.865 208 A HA -0.159 4.147 4.320 -0.023 0.000 0.217 208 A C 2.197 179.671 177.584 -0.184 0.000 1.191 208 A CA 1.382 53.202 52.037 -0.362 0.000 0.623 208 A CB -0.682 17.977 19.000 -0.567 0.000 0.826 208 A HN 0.353 nan 8.150 nan 0.000 0.444 209 L N -0.645 120.477 121.223 -0.167 0.000 2.042 209 L HA -0.171 4.155 4.340 -0.023 0.000 0.210 209 L C 2.808 179.662 176.870 -0.028 0.000 1.076 209 L CA 1.193 55.992 54.840 -0.068 0.000 0.749 209 L CB -0.774 41.270 42.059 -0.025 0.000 0.893 209 L HN 0.512 nan 8.230 nan 0.000 0.432 210 G N -1.093 107.689 108.800 -0.031 0.000 2.432 210 G HA2 -0.228 3.719 3.960 -0.023 0.000 0.219 210 G HA3 -0.228 3.719 3.960 -0.023 0.000 0.219 210 G C 1.421 176.310 174.900 -0.018 0.000 1.135 210 G CA 0.251 45.347 45.100 -0.006 0.000 0.767 210 G HN 0.444 nan 8.290 nan 0.000 0.550 211 Q N -0.428 119.350 119.800 -0.038 0.000 2.403 211 Q HA 0.274 4.600 4.340 -0.023 0.000 0.203 211 Q C 1.609 177.596 176.000 -0.021 0.000 0.932 211 Q CA 0.217 56.004 55.803 -0.027 0.000 0.945 211 Q CB 0.413 29.132 28.738 -0.032 0.000 1.045 211 Q HN 0.459 nan 8.270 nan 0.000 0.511 212 G N 1.318 110.104 108.800 -0.024 0.000 2.160 212 G HA2 -0.295 3.651 3.960 -0.023 0.000 0.251 212 G HA3 -0.295 3.651 3.960 -0.023 0.000 0.251 212 G C -0.093 174.796 174.900 -0.017 0.000 1.008 212 G CA 0.051 45.142 45.100 -0.016 0.000 0.724 212 G HN 0.327 nan 8.290 nan 0.000 0.514 213 Q N -0.126 119.656 119.800 -0.030 0.000 2.212 213 Q HA 0.579 4.905 4.340 -0.023 0.000 0.238 213 Q C 0.585 176.571 176.000 -0.023 0.000 0.955 213 Q CA -0.029 55.762 55.803 -0.020 0.000 0.906 213 Q CB 1.344 30.069 28.738 -0.021 0.000 1.215 213 Q HN 0.280 nan 8.270 nan 0.000 0.478 214 S N -0.085 115.616 115.700 0.001 0.000 2.565 214 S HA 0.193 4.649 4.470 -0.023 0.000 0.276 214 S C 0.350 174.953 174.600 0.005 0.000 1.326 214 S CA -0.521 57.678 58.200 -0.000 0.000 1.045 214 S CB 0.488 63.700 63.200 0.021 0.000 0.918 214 S HN 0.514 nan 8.310 nan 0.000 0.505 215 V N 1.978 121.881 119.914 -0.018 0.000 3.252 215 V HA 0.485 4.591 4.120 -0.023 0.000 0.320 215 V C 0.364 176.440 176.094 -0.031 0.000 1.459 215 V CA -0.593 61.706 62.300 -0.001 0.000 1.095 215 V CB -0.776 31.028 31.823 -0.032 0.000 0.997 215 V HN 0.782 nan 8.190 nan 0.000 0.469 216 K N 0.769 121.106 120.400 -0.105 0.000 2.489 216 K HA 0.110 4.416 4.320 -0.023 0.000 0.278 216 K C 0.189 176.625 176.600 -0.273 0.000 1.000 216 K CA 0.610 56.694 56.287 -0.338 0.000 1.012 216 K CB -0.025 32.148 32.500 -0.545 0.000 0.903 216 K HN 0.430 nan 8.250 nan 0.000 0.485 217 Y N 0.271 120.591 120.300 0.034 0.000 4.936 217 Y HA -0.294 4.240 4.550 -0.027 0.000 0.260 217 Y C 0.540 176.460 175.900 0.033 0.000 0.928 217 Y CA 0.749 58.868 58.100 0.031 0.000 1.869 217 Y CB -1.934 36.543 38.460 0.028 0.000 1.344 217 Y HN 0.567 nan 8.280 nan 0.000 0.521 218 L N -0.412 120.876 121.223 0.109 0.000 2.500 218 L HA 0.326 4.652 4.340 -0.023 0.000 0.219 218 L C 0.980 177.883 176.870 0.054 0.000 1.057 218 L CA 0.742 55.634 54.840 0.088 0.000 0.854 218 L CB 0.453 42.569 42.059 0.095 0.000 1.078 218 L HN 0.271 nan 8.230 nan 0.000 0.480 219 I N -4.291 116.299 120.570 0.033 0.000 3.074 219 I HA 0.556 4.713 4.170 -0.023 0.000 0.310 219 I C -2.776 173.351 176.117 0.017 0.000 1.153 219 I CA -2.555 58.764 61.300 0.032 0.000 0.993 219 I CB 1.861 39.879 38.000 0.031 0.000 1.237 219 I HN -0.283 nan 8.210 nan 0.000 0.443 220 P HA 0.084 nan 4.420 nan 0.000 0.266 220 P C -0.289 177.009 177.300 -0.003 0.000 1.195 220 P CA 0.130 63.238 63.100 0.014 0.000 0.768 220 P CB 0.503 32.212 31.700 0.014 0.000 0.838 221 D N 2.486 122.875 120.400 -0.018 0.000 2.133 221 D HA -0.203 4.423 4.640 -0.023 0.000 0.195 221 D C 1.891 178.196 176.300 0.008 0.000 0.997 221 D CA 2.013 55.995 54.000 -0.031 0.000 0.840 221 D CB -0.503 40.281 40.800 -0.028 0.000 0.947 221 D HN 0.384 nan 8.370 nan 0.000 0.452 222 A N 0.477 123.312 122.820 0.024 0.000 1.972 222 A HA -0.120 4.186 4.320 -0.023 0.000 0.219 222 A C 2.535 180.170 177.584 0.086 0.000 1.169 222 A CA 1.078 53.146 52.037 0.051 0.000 0.635 222 A CB -0.552 18.471 19.000 0.038 0.000 0.810 222 A HN 0.164 nan 8.150 nan 0.000 0.446 223 V N 0.103 120.054 119.914 0.062 0.000 2.427 223 V HA -0.231 3.875 4.120 -0.023 0.000 0.248 223 V C 2.372 178.547 176.094 0.134 0.000 1.051 223 V CA 1.795 64.148 62.300 0.088 0.000 1.048 223 V CB -0.633 31.221 31.823 0.052 0.000 0.666 223 V HN 0.572 nan 8.190 nan 0.000 0.456 224 I N 0.080 120.697 120.570 0.078 0.000 2.226 224 I HA -0.247 3.910 4.170 -0.023 0.000 0.245 224 I C 2.550 178.715 176.117 0.080 0.000 1.100 224 I CA 1.859 63.196 61.300 0.062 0.000 1.374 224 I CB -0.611 37.389 38.000 -0.000 0.000 1.057 224 I HN 0.317 nan 8.210 nan 0.000 0.413 225 T N -0.158 114.445 114.554 0.081 0.000 2.708 225 T HA -0.258 4.078 4.350 -0.023 0.000 0.266 225 T C 1.785 176.556 174.700 0.120 0.000 1.037 225 T CA 1.537 63.682 62.100 0.075 0.000 1.146 225 T CB -0.471 68.439 68.868 0.070 0.000 0.865 225 T HN 0.340 nan 8.240 nan 0.000 0.435 226 Y N 1.447 121.793 120.300 0.077 0.000 2.181 226 Y HA -0.101 4.435 4.550 -0.023 0.000 0.288 226 Y C 2.055 178.054 175.900 0.166 0.000 1.146 226 Y CA 0.942 59.139 58.100 0.162 0.000 1.164 226 Y CB -0.455 38.066 38.460 0.102 0.000 0.982 226 Y HN 0.166 nan 8.280 nan 0.000 0.515 227 I N 0.268 121.002 120.570 0.273 0.000 2.163 227 I HA -0.351 3.805 4.170 -0.023 0.000 0.243 227 I C 2.618 178.749 176.117 0.023 0.000 1.085 227 I CA 1.879 63.271 61.300 0.154 0.000 1.347 227 I CB -0.429 37.697 38.000 0.211 0.000 1.044 227 I HN 0.188 nan 8.210 nan 0.000 0.408 228 K N 0.777 121.188 120.400 0.018 0.000 2.025 228 K HA -0.214 4.092 4.320 -0.023 0.000 0.207 228 K C 1.721 178.257 176.600 -0.106 0.000 1.049 228 K CA 1.855 58.122 56.287 -0.033 0.000 0.933 228 K CB -0.061 32.425 32.500 -0.022 0.000 0.714 228 K HN 0.187 nan 8.250 nan 0.000 0.438 229 D N 0.167 120.474 120.400 -0.156 0.000 2.123 229 D HA -0.163 4.464 4.640 -0.023 0.000 0.196 229 D C 1.433 177.426 176.300 -0.513 0.000 0.992 229 D CA 1.207 55.008 54.000 -0.332 0.000 0.833 229 D CB -0.171 40.379 40.800 -0.417 0.000 0.954 229 D HN 0.436 nan 8.370 nan 0.000 0.455 230 H N -0.952 117.915 119.070 -0.339 0.000 2.529 230 H HA 0.287 4.829 4.556 -0.023 0.000 0.277 230 H C 1.052 176.219 175.328 -0.269 0.000 1.004 230 H CA 0.505 56.346 56.048 -0.344 0.000 1.167 230 H CB 0.595 30.004 29.762 -0.589 0.000 1.445 230 H HN 0.101 nan 8.280 nan 0.000 0.554 231 G N 1.944 110.662 108.800 -0.137 0.000 2.305 231 G HA2 -0.280 3.666 3.960 -0.023 0.000 0.287 231 G HA3 -0.280 3.666 3.960 -0.023 0.000 0.287 231 G C 0.210 175.021 174.900 -0.149 0.000 1.036 231 G CA 0.111 45.144 45.100 -0.111 0.000 0.887 231 G HN 0.277 nan 8.290 nan 0.000 0.505 232 L N -1.316 119.781 121.223 -0.212 0.000 2.439 232 L HA 0.429 4.755 4.340 -0.023 0.000 0.261 232 L C 1.434 178.147 176.870 -0.263 0.000 1.153 232 L CA -1.011 53.581 54.840 -0.412 0.000 0.808 232 L CB 0.345 42.001 42.059 -0.671 0.000 1.126 232 L HN 0.338 nan 8.230 nan 0.000 0.460 233 Y N -0.979 119.301 120.300 -0.035 0.000 3.491 233 Y HA -0.248 4.291 4.550 -0.018 0.000 0.215 233 Y C 0.996 176.877 175.900 -0.032 0.000 1.219 233 Y CA 0.541 58.624 58.100 -0.029 0.000 1.485 233 Y CB -2.803 35.640 38.460 -0.029 0.000 1.450 233 Y HN 0.778 nan 8.280 nan 0.000 0.603 234 T N 0.000 114.579 114.554 0.042 0.000 3.816 234 T HA 0.000 4.336 4.350 -0.023 0.000 0.228 234 T CA 0.000 62.114 62.100 0.024 0.000 1.349 234 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658