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 1nup_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 0.000 174.560 174.600 -0.067 0.000 1.055 3 S CA 0.000 58.170 58.200 -0.049 0.000 1.107 3 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 4 R N 0.331 120.789 120.500 -0.069 0.000 2.490 4 R HA 0.518 4.843 4.340 -0.025 0.000 0.278 4 R C -0.405 175.862 176.300 -0.056 0.000 1.069 4 R CA -0.475 55.573 56.100 -0.087 0.000 1.080 4 R CB 0.429 30.685 30.300 -0.074 0.000 1.030 4 R HN 0.595 nan 8.270 nan 0.000 0.491 5 I N 4.419 124.938 120.570 -0.085 0.000 2.396 5 I HA 0.128 4.283 4.170 -0.025 0.000 0.289 5 I C -1.968 174.229 176.117 0.132 0.000 1.056 5 I CA -2.137 59.172 61.300 0.015 0.000 1.365 5 I CB 0.949 38.946 38.000 -0.005 0.000 1.407 5 I HN 0.220 nan 8.210 nan 0.000 0.509 6 P HA 0.137 nan 4.420 nan 0.000 0.271 6 P C -0.848 176.548 177.300 0.159 0.000 1.220 6 P CA -0.025 63.146 63.100 0.119 0.000 0.768 6 P CB 0.833 32.583 31.700 0.084 0.000 0.848 7 V N 4.472 124.480 119.914 0.156 0.000 2.735 7 V HA 0.386 4.492 4.120 -0.025 0.000 0.310 7 V C -0.144 176.028 176.094 0.130 0.000 1.061 7 V CA -0.717 61.663 62.300 0.134 0.000 0.913 7 V CB 2.603 34.471 31.823 0.074 0.000 1.005 7 V HN 0.181 nan 8.190 nan 0.000 0.428 8 V N 5.493 125.484 119.914 0.128 0.000 2.495 8 V HA 0.523 4.628 4.120 -0.025 0.000 0.298 8 V C -0.406 175.764 176.094 0.128 0.000 1.031 8 V CA -0.527 61.860 62.300 0.144 0.000 0.871 8 V CB 1.791 33.684 31.823 0.118 0.000 0.988 8 V HN 0.626 nan 8.190 nan 0.000 0.432 9 L N 5.468 126.802 121.223 0.185 0.000 2.296 9 L HA 0.591 4.916 4.340 -0.025 0.000 0.286 9 L C -0.749 176.205 176.870 0.140 0.000 1.023 9 L CA -0.617 54.306 54.840 0.138 0.000 0.812 9 L CB 1.657 43.824 42.059 0.181 0.000 1.223 9 L HN 0.453 nan 8.230 nan 0.000 0.421 10 L N 3.801 125.041 121.223 0.029 0.000 2.313 10 L HA 0.778 5.103 4.340 -0.025 0.000 0.283 10 L C -0.342 176.534 176.870 0.010 0.000 1.013 10 L CA -0.183 54.657 54.840 0.000 0.000 0.816 10 L CB 1.531 43.531 42.059 -0.098 0.000 1.236 10 L HN 0.635 nan 8.230 nan 0.000 0.419 11 A N 4.859 127.747 122.820 0.113 0.000 2.273 11 A HA 0.639 4.944 4.320 -0.025 0.000 0.315 11 A C -0.786 176.956 177.584 0.265 0.000 1.256 11 A CA -0.434 51.691 52.037 0.148 0.000 0.851 11 A CB 0.523 19.666 19.000 0.239 0.000 1.172 11 A HN 0.765 nan 8.150 nan 0.000 0.508 12 C N 2.391 121.804 119.300 0.189 0.000 2.295 12 C HA 0.917 5.362 4.460 -0.025 0.000 0.331 12 C C 0.937 175.978 174.990 0.084 0.000 1.280 12 C CA 0.502 59.634 59.018 0.189 0.000 1.746 12 C CB 0.241 28.055 27.740 0.123 0.000 2.328 12 C HN 1.196 nan 8.230 nan 0.000 0.521 13 G N 1.929 110.743 108.800 0.022 0.000 2.488 13 G HA2 0.404 4.349 3.960 -0.025 0.000 0.301 13 G HA3 0.404 4.349 3.960 -0.025 0.000 0.301 13 G C 0.350 175.018 174.900 -0.388 0.000 1.339 13 G CA -0.072 44.773 45.100 -0.425 0.000 0.803 13 G HN 0.420 nan 8.290 nan 0.000 0.482 14 S N -1.009 114.445 115.700 -0.410 0.000 2.387 14 S HA 0.098 4.553 4.470 -0.025 0.000 0.226 14 S C 0.779 175.334 174.600 -0.076 0.000 1.026 14 S CA 0.862 58.975 58.200 -0.144 0.000 0.972 14 S CB -0.538 62.633 63.200 -0.047 0.000 0.814 14 S HN 0.777 nan 8.310 nan 0.000 0.477 15 F N 1.524 121.440 119.950 -0.058 0.000 2.738 15 F HA -0.191 4.321 4.527 -0.026 0.000 0.232 15 F C 0.361 176.198 175.800 0.062 0.000 1.025 15 F CA 0.023 57.991 58.000 -0.053 0.000 0.895 15 F CB -1.730 37.213 39.000 -0.093 0.000 0.839 15 F HN 0.144 nan 8.300 nan 0.000 0.850 16 N N 1.667 120.463 118.700 0.159 0.000 2.757 16 N HA 0.328 5.053 4.740 -0.025 0.000 0.296 16 N C -2.596 172.926 175.510 0.020 0.000 1.874 16 N CA -1.812 51.347 53.050 0.181 0.000 0.885 16 N CB 1.048 39.626 38.487 0.152 0.000 1.242 16 N HN 0.094 nan 8.380 nan 0.000 0.488 17 P HA 0.298 nan 4.420 nan 0.000 0.286 17 P C -0.005 177.453 177.300 0.264 0.000 1.292 17 P CA -0.734 62.474 63.100 0.180 0.000 0.842 17 P CB 1.774 33.573 31.700 0.165 0.000 1.207 18 I N 0.735 121.496 120.570 0.320 0.000 2.752 18 I HA 0.116 4.272 4.170 -0.025 0.000 0.287 18 I C 0.373 176.697 176.117 0.344 0.000 1.188 18 I CA 0.748 62.350 61.300 0.503 0.000 1.427 18 I CB 0.603 38.757 38.000 0.256 0.000 1.365 18 I HN 0.516 nan 8.210 nan 0.000 0.585 19 T N 2.288 117.059 114.554 0.360 0.000 2.888 19 T HA 0.353 4.688 4.350 -0.025 0.000 0.288 19 T C 0.728 175.461 174.700 0.055 0.000 1.063 19 T CA -0.857 61.276 62.100 0.055 0.000 1.010 19 T CB 1.254 70.027 68.868 -0.160 0.000 1.214 19 T HN 0.570 nan 8.240 nan 0.000 0.533 20 N N -0.043 118.675 118.700 0.029 0.000 2.289 20 N HA -0.059 4.666 4.740 -0.025 0.000 0.184 20 N C 1.669 177.209 175.510 0.050 0.000 1.016 20 N CA 1.075 54.157 53.050 0.052 0.000 0.872 20 N CB -0.554 37.966 38.487 0.054 0.000 0.973 20 N HN 0.702 nan 8.380 nan 0.000 0.433 21 M N -0.140 119.447 119.600 -0.021 0.000 2.132 21 M HA -0.143 4.322 4.480 -0.025 0.000 0.263 21 M C 1.548 177.899 176.300 0.085 0.000 1.065 21 M CA 1.598 56.889 55.300 -0.016 0.000 1.122 21 M CB -0.191 32.346 32.600 -0.105 0.000 1.365 21 M HN 0.222 nan 8.290 nan 0.000 0.411 22 H N 0.143 119.302 119.070 0.148 0.000 2.352 22 H HA -0.141 4.404 4.556 -0.018 0.000 0.299 22 H C 2.065 177.564 175.328 0.284 0.000 1.097 22 H CA 1.751 57.943 56.048 0.239 0.000 1.311 22 H CB -0.156 29.826 29.762 0.368 0.000 1.377 22 H HN 0.365 nan 8.280 nan 0.000 0.504 23 L N 0.042 121.459 121.223 0.324 0.000 2.056 23 L HA -0.146 4.179 4.340 -0.025 0.000 0.207 23 L C 2.641 179.654 176.870 0.239 0.000 1.078 23 L CA 0.995 55.966 54.840 0.219 0.000 0.749 23 L CB -0.234 41.880 42.059 0.091 0.000 0.901 23 L HN 0.123 nan 8.230 nan 0.000 0.433 24 R N 0.669 121.280 120.500 0.184 0.000 2.127 24 R HA -0.199 4.126 4.340 -0.025 0.000 0.238 24 R C 2.266 178.674 176.300 0.180 0.000 1.134 24 R CA 1.591 57.787 56.100 0.160 0.000 0.975 24 R CB -0.505 29.859 30.300 0.106 0.000 0.865 24 R HN 0.294 nan 8.270 nan 0.000 0.447 25 M N -0.806 118.903 119.600 0.182 0.000 2.106 25 M HA -0.208 4.257 4.480 -0.025 0.000 0.259 25 M C 1.339 177.698 176.300 0.099 0.000 1.068 25 M CA 1.910 57.271 55.300 0.102 0.000 1.100 25 M CB -0.199 32.438 32.600 0.063 0.000 1.351 25 M HN 0.204 nan 8.290 nan 0.000 0.404 26 F N 0.844 120.859 119.950 0.109 0.000 2.134 26 F HA -0.203 4.309 4.527 -0.026 0.000 0.299 26 F C 2.555 178.567 175.800 0.354 0.000 1.097 26 F CA 1.436 59.541 58.000 0.176 0.000 1.264 26 F CB -0.547 38.425 39.000 -0.047 0.000 1.001 26 F HN 0.186 nan 8.300 nan 0.000 0.479 27 E N 0.131 120.628 120.200 0.494 0.000 2.077 27 E HA -0.154 4.181 4.350 -0.025 0.000 0.193 27 E C 2.565 179.286 176.600 0.201 0.000 0.989 27 E CA 1.284 57.914 56.400 0.384 0.000 0.800 27 E CB -0.870 28.995 29.700 0.275 0.000 0.746 27 E HN 0.240 nan 8.360 nan 0.000 0.452 28 V N 1.706 121.715 119.914 0.157 0.000 2.307 28 V HA -0.232 3.873 4.120 -0.025 0.000 0.245 28 V C 2.490 178.632 176.094 0.080 0.000 1.045 28 V CA 1.753 64.110 62.300 0.094 0.000 1.024 28 V CB -0.918 30.945 31.823 0.067 0.000 0.651 28 V HN 0.242 nan 8.190 nan 0.000 0.449 29 A N 0.281 123.145 122.820 0.074 0.000 1.883 29 A HA -0.293 4.012 4.320 -0.025 0.000 0.217 29 A C 2.407 179.997 177.584 0.009 0.000 1.186 29 A CA 2.317 54.378 52.037 0.040 0.000 0.624 29 A CB -0.603 18.394 19.000 -0.005 0.000 0.822 29 A HN 0.520 nan 8.150 nan 0.000 0.444 30 R N -0.477 120.014 120.500 -0.015 0.000 2.073 30 R HA -0.170 4.155 4.340 -0.025 0.000 0.234 30 R C 1.499 177.546 176.300 -0.421 0.000 1.134 30 R CA 1.905 57.811 56.100 -0.324 0.000 0.952 30 R CB -0.398 29.579 30.300 -0.538 0.000 0.850 30 R HN 0.424 nan 8.270 nan 0.000 0.433 31 D N -0.569 119.724 120.400 -0.178 0.000 2.117 31 D HA -0.186 4.439 4.640 -0.025 0.000 0.197 31 D C 1.739 178.023 176.300 -0.028 0.000 0.987 31 D CA 1.532 55.483 54.000 -0.083 0.000 0.829 31 D CB -0.413 40.391 40.800 0.007 0.000 0.961 31 D HN 0.455 nan 8.370 nan 0.000 0.460 32 H N 0.533 119.568 119.070 -0.059 0.000 2.321 32 H HA -0.010 4.533 4.556 -0.023 0.000 0.300 32 H C 2.193 177.509 175.328 -0.019 0.000 1.087 32 H CA 1.327 57.361 56.048 -0.024 0.000 1.319 32 H CB -0.419 29.330 29.762 -0.022 0.000 1.379 32 H HN 0.041 nan 8.280 nan 0.000 0.501 33 L N -0.539 120.590 121.223 -0.156 0.000 2.046 33 L HA -0.218 4.107 4.340 -0.025 0.000 0.208 33 L C 2.442 179.329 176.870 0.029 0.000 1.077 33 L CA 1.774 56.515 54.840 -0.165 0.000 0.747 33 L CB -0.623 41.307 42.059 -0.214 0.000 0.896 33 L HN 0.543 nan 8.230 nan 0.000 0.432 34 H N -1.472 117.552 119.070 -0.077 0.000 2.423 34 H HA -0.195 4.347 4.556 -0.023 0.000 0.297 34 H C 2.307 177.594 175.328 -0.068 0.000 1.075 34 H CA 0.642 56.657 56.048 -0.056 0.000 1.342 34 H CB 0.289 30.008 29.762 -0.073 0.000 1.395 34 H HN 0.230 nan 8.280 nan 0.000 0.530 35 Q N 0.447 120.259 119.800 0.021 0.000 2.170 35 Q HA -0.123 4.203 4.340 -0.025 0.000 0.203 35 Q C 2.476 178.440 176.000 -0.060 0.000 0.976 35 Q CA 1.863 57.644 55.803 -0.036 0.000 0.858 35 Q CB -0.262 28.431 28.738 -0.075 0.000 0.907 35 Q HN 0.575 nan 8.270 nan 0.000 0.433 36 T N -4.257 110.242 114.554 -0.093 0.000 2.881 36 T HA 0.008 4.343 4.350 -0.025 0.000 0.270 36 T C 1.572 176.269 174.700 -0.005 0.000 1.068 36 T CA 1.291 63.368 62.100 -0.039 0.000 1.131 36 T CB -0.315 68.576 68.868 0.038 0.000 0.871 36 T HN 0.486 nan 8.240 nan 0.000 0.479 37 G N 0.973 109.774 108.800 0.000 0.000 2.199 37 G HA2 -0.290 3.655 3.960 -0.025 0.000 0.254 37 G HA3 -0.290 3.655 3.960 -0.025 0.000 0.254 37 G C 0.840 175.699 174.900 -0.068 0.000 0.982 37 G CA 0.503 45.586 45.100 -0.029 0.000 0.632 37 G HN 0.557 nan 8.290 nan 0.000 0.529 38 M N -0.906 118.633 119.600 -0.102 0.000 2.465 38 M HA 0.382 4.847 4.480 -0.025 0.000 0.249 38 M C 0.201 176.184 176.300 -0.528 0.000 1.130 38 M CA 0.541 55.636 55.300 -0.343 0.000 1.067 38 M CB 0.451 32.736 32.600 -0.525 0.000 1.394 38 M HN 0.237 nan 8.290 nan 0.000 0.483 39 Y N -0.395 119.898 120.300 -0.010 0.000 2.570 39 Y HA 0.517 5.053 4.550 -0.023 0.000 0.345 39 Y C -0.293 175.636 175.900 0.048 0.000 1.014 39 Y CA -1.288 56.819 58.100 0.012 0.000 1.063 39 Y CB 1.285 39.740 38.460 -0.008 0.000 1.272 39 Y HN -0.095 nan 8.280 nan 0.000 0.477 40 Q N 1.718 121.648 119.800 0.216 0.000 2.394 40 Q HA 0.534 4.859 4.340 -0.025 0.000 0.261 40 Q C -1.912 174.222 176.000 0.223 0.000 1.023 40 Q CA -0.609 55.273 55.803 0.131 0.000 0.720 40 Q CB 1.341 30.077 28.738 -0.004 0.000 1.241 40 Q HN 0.645 nan 8.270 nan 0.000 0.483 41 V N 6.756 126.888 119.914 0.364 0.000 2.479 41 V HA 0.023 4.128 4.120 -0.025 0.000 0.281 41 V C 1.232 177.377 176.094 0.086 0.000 1.031 41 V CA 0.494 62.861 62.300 0.111 0.000 1.038 41 V CB 0.358 32.074 31.823 -0.177 0.000 0.981 41 V HN 0.854 nan 8.190 nan 0.000 0.478 42 I N 1.484 122.129 120.570 0.125 0.000 4.035 42 I HA 0.445 4.600 4.170 -0.025 0.000 0.321 42 I C 0.516 176.765 176.117 0.220 0.000 1.289 42 I CA 0.213 61.590 61.300 0.129 0.000 1.236 42 I CB 0.624 38.686 38.000 0.103 0.000 1.076 42 I HN 0.632 nan 8.210 nan 0.000 0.418 43 Q N 1.044 121.028 119.800 0.307 0.000 2.426 43 Q HA 0.680 5.005 4.340 -0.025 0.000 0.278 43 Q C -1.195 175.044 176.000 0.399 0.000 1.007 43 Q CA -0.423 55.588 55.803 0.348 0.000 0.850 43 Q CB 2.353 31.194 28.738 0.172 0.000 1.427 43 Q HN 0.330 nan 8.270 nan 0.000 0.391 44 G N 2.450 111.364 108.800 0.190 0.000 2.495 44 G HA2 0.761 4.706 3.960 -0.025 0.000 0.318 44 G HA3 0.761 4.706 3.960 -0.025 0.000 0.318 44 G C -1.216 173.585 174.900 -0.166 0.000 1.257 44 G CA -0.535 44.576 45.100 0.018 0.000 0.962 44 G HN 0.554 nan 8.290 nan 0.000 0.483 45 I N 1.843 122.407 120.570 -0.010 0.000 2.478 45 I HA 0.287 4.442 4.170 -0.025 0.000 0.287 45 I C -1.015 175.064 176.117 -0.062 0.000 1.042 45 I CA -0.725 60.501 61.300 -0.123 0.000 1.067 45 I CB 2.214 40.115 38.000 -0.165 0.000 1.233 45 I HN 0.170 nan 8.210 nan 0.000 0.431 46 I N 4.894 125.324 120.570 -0.232 0.000 2.331 46 I HA 0.225 4.380 4.170 -0.025 0.000 0.292 46 I C 0.400 176.388 176.117 -0.215 0.000 0.998 46 I CA 0.160 61.272 61.300 -0.315 0.000 1.267 46 I CB 1.581 39.172 38.000 -0.682 0.000 1.386 46 I HN 0.413 nan 8.210 nan 0.000 0.476 47 S N 7.942 123.618 115.700 -0.040 0.000 2.653 47 S HA 0.566 5.022 4.470 -0.025 0.000 0.272 47 S C -2.638 172.090 174.600 0.214 0.000 1.221 47 S CA -1.480 56.770 58.200 0.083 0.000 1.149 47 S CB 0.470 63.746 63.200 0.125 0.000 1.029 47 S HN 0.198 nan 8.310 nan 0.000 0.481 48 P HA 0.046 nan 4.420 nan 0.000 0.268 48 P C -0.118 177.283 177.300 0.168 0.000 1.205 48 P CA -0.199 63.071 63.100 0.284 0.000 0.771 48 P CB 0.635 32.442 31.700 0.177 0.000 0.858 49 V N 3.893 123.888 119.914 0.136 0.000 2.963 49 V HA 0.026 4.132 4.120 -0.025 0.000 0.306 49 V C 0.770 176.930 176.094 0.111 0.000 1.077 49 V CA -0.244 62.106 62.300 0.083 0.000 1.124 49 V CB 0.476 32.286 31.823 -0.023 0.000 0.987 49 V HN 0.595 nan 8.190 nan 0.000 0.487 50 N N 3.352 122.131 118.700 0.133 0.000 2.453 50 N HA 0.003 4.728 4.740 -0.025 0.000 0.253 50 N C 0.545 176.150 175.510 0.157 0.000 1.252 50 N CA -0.115 53.003 53.050 0.114 0.000 0.917 50 N CB 1.026 39.573 38.487 0.099 0.000 1.117 50 N HN 0.690 nan 8.380 nan 0.000 0.442 51 D N 0.655 121.117 120.400 0.103 0.000 2.263 51 D HA -0.125 4.500 4.640 -0.025 0.000 0.208 51 D C 1.452 177.810 176.300 0.097 0.000 0.971 51 D CA 1.297 55.355 54.000 0.096 0.000 0.867 51 D CB -0.108 40.730 40.800 0.063 0.000 0.929 51 D HN 0.729 nan 8.370 nan 0.000 0.492 52 T N -2.278 112.346 114.554 0.116 0.000 3.118 52 T HA -0.138 4.197 4.350 -0.025 0.000 0.260 52 T C 0.885 175.634 174.700 0.082 0.000 1.139 52 T CA -0.198 61.958 62.100 0.094 0.000 1.085 52 T CB -0.461 68.473 68.868 0.111 0.000 0.934 52 T HN 0.025 nan 8.240 nan 0.000 0.518 53 Y N 2.647 122.929 120.300 -0.030 0.000 2.397 53 Y HA 0.423 4.957 4.550 -0.026 0.000 0.335 53 Y C 1.073 176.843 175.900 -0.218 0.000 1.213 53 Y CA 0.462 58.421 58.100 -0.236 0.000 1.391 53 Y CB -0.042 38.284 38.460 -0.224 0.000 1.293 53 Y HN 0.634 nan 8.280 nan 0.000 0.557 54 G N 4.613 112.714 108.800 -1.165 0.000 2.804 54 G HA2 -0.279 3.666 3.960 -0.025 0.000 0.230 54 G HA3 -0.279 3.666 3.960 -0.025 0.000 0.230 54 G C -0.073 174.575 174.900 -0.420 0.000 1.386 54 G CA 0.130 44.689 45.100 -0.902 0.000 0.875 54 G HN 0.814 nan 8.290 nan 0.000 0.557 55 K N -0.204 120.002 120.400 -0.323 0.000 2.373 55 K HA 0.199 4.505 4.320 -0.025 0.000 0.202 55 K C 0.950 177.472 176.600 -0.129 0.000 1.025 55 K CA -0.045 56.128 56.287 -0.190 0.000 1.115 55 K CB 0.853 33.254 32.500 -0.164 0.000 0.858 55 K HN 0.441 nan 8.250 nan 0.000 0.525 56 K N 1.354 121.676 120.400 -0.130 0.000 2.106 56 K HA 0.143 4.448 4.320 -0.025 0.000 0.246 56 K C -0.895 175.688 176.600 -0.028 0.000 0.987 56 K CA -0.559 55.690 56.287 -0.062 0.000 0.904 56 K CB 1.002 33.475 32.500 -0.045 0.000 1.071 56 K HN -0.086 nan 8.250 nan 0.000 0.453 57 D N 3.309 123.712 120.400 0.005 0.000 2.467 57 D HA 0.149 4.775 4.640 -0.025 0.000 0.220 57 D C -0.599 175.741 176.300 0.067 0.000 1.103 57 D CA -0.319 53.697 54.000 0.027 0.000 0.886 57 D CB 0.720 41.536 40.800 0.026 0.000 1.025 57 D HN 0.112 nan 8.370 nan 0.000 0.514 58 L N 1.662 122.928 121.223 0.072 0.000 2.375 58 L HA 0.389 4.714 4.340 -0.025 0.000 0.271 58 L C 0.670 177.599 176.870 0.099 0.000 1.107 58 L CA -0.484 54.422 54.840 0.111 0.000 0.806 58 L CB 1.235 43.359 42.059 0.109 0.000 1.146 58 L HN 0.325 nan 8.230 nan 0.000 0.447 59 A N 2.935 125.827 122.820 0.121 0.000 2.448 59 A HA 0.554 4.859 4.320 -0.025 0.000 0.239 59 A C 0.324 177.942 177.584 0.056 0.000 1.080 59 A CA 0.071 52.121 52.037 0.023 0.000 0.779 59 A CB -0.196 18.759 19.000 -0.075 0.000 1.026 59 A HN 0.957 nan 8.150 nan 0.000 0.499 60 A N 1.219 124.075 122.820 0.060 0.000 2.531 60 A HA 0.372 4.677 4.320 -0.025 0.000 0.236 60 A C 1.659 179.223 177.584 -0.033 0.000 1.062 60 A CA 0.451 52.503 52.037 0.025 0.000 0.760 60 A CB -0.316 18.694 19.000 0.015 0.000 0.995 60 A HN 2.024 nan 8.150 nan 0.000 0.501 61 S N 1.654 117.364 115.700 0.018 0.000 2.387 61 S HA -0.334 4.121 4.470 -0.025 0.000 0.230 61 S C 1.606 176.198 174.600 -0.014 0.000 1.035 61 S CA 2.099 60.313 58.200 0.023 0.000 1.014 61 S CB -1.087 62.139 63.200 0.044 0.000 0.836 61 S HN 1.139 nan 8.310 nan 0.000 0.466 62 H N 0.182 119.208 119.070 -0.074 0.000 2.421 62 H HA 0.006 4.547 4.556 -0.024 0.000 0.298 62 H C 2.026 177.291 175.328 -0.105 0.000 1.087 62 H CA 1.688 57.666 56.048 -0.117 0.000 1.330 62 H CB -0.670 28.985 29.762 -0.179 0.000 1.388 62 H HN 0.447 nan 8.280 nan 0.000 0.526 63 H N 0.961 119.657 119.070 -0.624 0.000 2.363 63 H HA 0.093 4.634 4.556 -0.025 0.000 0.301 63 H C 2.211 177.366 175.328 -0.289 0.000 1.074 63 H CA 1.358 57.146 56.048 -0.432 0.000 1.354 63 H CB 0.037 29.577 29.762 -0.371 0.000 1.397 63 H HN 0.427 nan 8.280 nan 0.000 0.516 64 R N 0.026 120.509 120.500 -0.029 0.000 2.115 64 R HA -0.054 4.271 4.340 -0.025 0.000 0.230 64 R C 2.403 178.670 176.300 -0.055 0.000 1.111 64 R CA 0.879 56.982 56.100 0.005 0.000 0.976 64 R CB -0.122 30.232 30.300 0.091 0.000 0.870 64 R HN 0.059 nan 8.270 nan 0.000 0.445 65 V N 0.958 120.834 119.914 -0.064 0.000 2.358 65 V HA -0.213 3.892 4.120 -0.025 0.000 0.246 65 V C 2.424 178.434 176.094 -0.139 0.000 1.047 65 V CA 1.935 64.187 62.300 -0.079 0.000 1.035 65 V CB -0.575 31.228 31.823 -0.033 0.000 0.658 65 V HN 0.387 nan 8.190 nan 0.000 0.452 66 A N -0.581 122.126 122.820 -0.189 0.000 1.902 66 A HA -0.239 4.066 4.320 -0.025 0.000 0.217 66 A C 2.238 179.570 177.584 -0.421 0.000 1.181 66 A CA 2.203 54.069 52.037 -0.284 0.000 0.623 66 A CB -0.469 18.320 19.000 -0.352 0.000 0.818 66 A HN 0.491 nan 8.150 nan 0.000 0.443 67 M N -0.659 118.632 119.600 -0.515 0.000 2.132 67 M HA -0.129 4.337 4.480 -0.025 0.000 0.263 67 M C 2.539 178.721 176.300 -0.198 0.000 1.065 67 M CA 1.355 56.428 55.300 -0.378 0.000 1.122 67 M CB -0.408 32.043 32.600 -0.248 0.000 1.365 67 M HN 0.489 nan 8.290 nan 0.000 0.411 68 A N 0.272 122.984 122.820 -0.180 0.000 1.902 68 A HA -0.194 4.111 4.320 -0.025 0.000 0.217 68 A C 2.168 179.635 177.584 -0.194 0.000 1.181 68 A CA 1.781 53.701 52.037 -0.196 0.000 0.623 68 A CB -0.731 18.107 19.000 -0.270 0.000 0.818 68 A HN 0.450 nan 8.150 nan 0.000 0.443 69 R N -0.442 119.954 120.500 -0.173 0.000 2.081 69 R HA -0.076 4.249 4.340 -0.025 0.000 0.235 69 R C 2.014 178.246 176.300 -0.114 0.000 1.131 69 R CA 1.534 57.550 56.100 -0.139 0.000 0.960 69 R CB -0.397 29.839 30.300 -0.105 0.000 0.856 69 R HN 0.535 nan 8.270 nan 0.000 0.436 70 L N 0.097 121.254 121.223 -0.111 0.000 2.017 70 L HA -0.151 4.175 4.340 -0.025 0.000 0.208 70 L C 2.694 179.526 176.870 -0.063 0.000 1.073 70 L CA 1.377 56.177 54.840 -0.066 0.000 0.745 70 L CB -0.545 41.483 42.059 -0.052 0.000 0.894 70 L HN 0.317 nan 8.230 nan 0.000 0.432 71 A N -0.167 122.604 122.820 -0.082 0.000 1.978 71 A HA -0.148 4.157 4.320 -0.025 0.000 0.220 71 A C 2.086 179.609 177.584 -0.100 0.000 1.170 71 A CA 1.433 53.427 52.037 -0.071 0.000 0.636 71 A CB -0.601 18.357 19.000 -0.070 0.000 0.810 71 A HN 0.433 nan 8.150 nan 0.000 0.448 72 L N -0.709 120.428 121.223 -0.143 0.000 2.592 72 L HA -0.015 4.310 4.340 -0.025 0.000 0.227 72 L C 2.238 179.030 176.870 -0.129 0.000 1.127 72 L CA 0.066 54.797 54.840 -0.182 0.000 0.884 72 L CB -0.314 41.589 42.059 -0.260 0.000 1.065 72 L HN 0.468 nan 8.230 nan 0.000 0.457 73 Q N 0.113 119.864 119.800 -0.083 0.000 2.181 73 Q HA -0.183 4.142 4.340 -0.025 0.000 0.205 73 Q C 1.966 177.944 176.000 -0.037 0.000 0.980 73 Q CA 2.040 57.812 55.803 -0.051 0.000 0.862 73 Q CB -0.199 28.523 28.738 -0.027 0.000 0.905 73 Q HN 0.584 nan 8.270 nan 0.000 0.429 74 T N -2.862 111.671 114.554 -0.035 0.000 3.129 74 T HA 0.097 4.432 4.350 -0.025 0.000 0.251 74 T C 0.691 175.384 174.700 -0.012 0.000 1.117 74 T CA -0.104 61.989 62.100 -0.011 0.000 1.034 74 T CB 0.446 69.316 68.868 0.004 0.000 0.968 74 T HN -0.042 nan 8.240 nan 0.000 0.526 75 S N 2.092 117.757 115.700 -0.059 0.000 2.508 75 S HA 0.342 4.797 4.470 -0.025 0.000 0.284 75 S C 0.471 175.059 174.600 -0.019 0.000 1.192 75 S CA -0.642 57.514 58.200 -0.073 0.000 1.070 75 S CB 0.874 63.912 63.200 -0.270 0.000 1.004 75 S HN 0.496 nan 8.310 nan 0.000 0.493 76 D N 3.354 123.819 120.400 0.109 0.000 2.363 76 D HA 0.081 4.706 4.640 -0.025 0.000 0.214 76 D C 0.905 177.341 176.300 0.228 0.000 1.093 76 D CA -0.120 53.960 54.000 0.134 0.000 0.837 76 D CB -0.137 40.746 40.800 0.139 0.000 0.948 76 D HN 0.745 nan 8.370 nan 0.000 0.507 77 W N 0.041 121.316 121.300 -0.042 0.000 1.952 77 W HA 0.383 5.026 4.660 -0.028 0.000 0.236 77 W C -0.909 175.558 176.519 -0.087 0.000 0.880 77 W CA -0.476 56.846 57.345 -0.039 0.000 1.095 77 W CB -0.044 29.413 29.460 -0.005 0.000 0.933 77 W HN -0.243 nan 8.180 nan 0.000 0.553 78 I N 4.300 124.446 120.570 -0.707 0.000 2.404 78 I HA 0.474 4.629 4.170 -0.025 0.000 0.293 78 I C 0.196 176.000 176.117 -0.521 0.000 0.992 78 I CA -0.863 59.910 61.300 -0.879 0.000 1.149 78 I CB 1.687 38.851 38.000 -1.392 0.000 1.315 78 I HN -0.134 nan 8.210 nan 0.000 0.446 79 R N 4.729 124.983 120.500 -0.410 0.000 2.808 79 R HA 0.784 5.109 4.340 -0.025 0.000 0.272 79 R C -1.792 174.346 176.300 -0.270 0.000 0.995 79 R CA -0.792 55.144 56.100 -0.273 0.000 0.917 79 R CB 2.164 32.374 30.300 -0.151 0.000 1.217 79 R HN 0.371 nan 8.270 nan 0.000 0.471 80 V N 1.209 120.996 119.914 -0.211 0.000 2.539 80 V HA 0.330 4.435 4.120 -0.025 0.000 0.292 80 V C -1.035 175.012 176.094 -0.078 0.000 1.045 80 V CA -0.263 61.924 62.300 -0.188 0.000 0.945 80 V CB 1.536 33.244 31.823 -0.192 0.000 0.993 80 V HN 0.871 nan 8.190 nan 0.000 0.464 81 D N 7.112 127.500 120.400 -0.021 0.000 2.469 81 D HA 0.444 5.069 4.640 -0.025 0.000 0.251 81 D C -1.921 174.469 176.300 0.150 0.000 1.173 81 D CA -1.674 52.390 54.000 0.107 0.000 0.882 81 D CB 2.489 43.427 40.800 0.230 0.000 1.129 81 D HN 0.424 nan 8.370 nan 0.000 0.549 82 P HA -0.057 nan 4.420 nan 0.000 0.237 82 P C 1.517 178.897 177.300 0.134 0.000 1.178 82 P CA -0.009 63.151 63.100 0.101 0.000 0.766 82 P CB 0.167 31.900 31.700 0.055 0.000 0.876 83 W N 2.754 124.070 121.300 0.026 0.000 2.290 83 W HA -0.261 4.383 4.660 -0.026 0.000 0.328 83 W C 2.386 178.855 176.519 -0.084 0.000 1.272 83 W CA 2.647 59.962 57.345 -0.049 0.000 1.262 83 W CB -0.790 28.609 29.460 -0.103 0.000 1.151 83 W HN 0.040 nan 8.180 nan 0.000 0.473 84 E N -0.166 120.109 120.200 0.125 0.000 2.097 84 E HA -0.308 4.027 4.350 -0.025 0.000 0.196 84 E C 2.207 178.663 176.600 -0.240 0.000 1.000 84 E CA 2.458 58.761 56.400 -0.161 0.000 0.804 84 E CB -0.520 29.265 29.700 0.141 0.000 0.740 84 E HN 0.349 nan 8.360 nan 0.000 0.454 85 S N -0.361 115.284 115.700 -0.090 0.000 2.481 85 S HA -0.068 4.387 4.470 -0.025 0.000 0.231 85 S C 1.477 176.004 174.600 -0.121 0.000 0.996 85 S CA 0.808 58.970 58.200 -0.063 0.000 0.942 85 S CB -0.040 63.164 63.200 0.008 0.000 0.768 85 S HN 0.313 nan 8.310 nan 0.000 0.520 86 E N 0.590 120.670 120.200 -0.200 0.000 2.478 86 E HA 0.108 4.443 4.350 -0.025 0.000 0.194 86 E C 0.168 176.585 176.600 -0.304 0.000 1.045 86 E CA -0.062 56.216 56.400 -0.204 0.000 0.868 86 E CB 0.127 29.732 29.700 -0.158 0.000 0.885 86 E HN 0.484 nan 8.360 nan 0.000 0.505 87 Q N -0.038 119.482 119.800 -0.468 0.000 2.492 87 Q HA 0.116 4.441 4.340 -0.025 0.000 0.238 87 Q C 1.032 176.884 176.000 -0.248 0.000 1.045 87 Q CA 0.146 55.666 55.803 -0.472 0.000 0.934 87 Q CB 0.648 28.983 28.738 -0.671 0.000 1.276 87 Q HN 0.126 nan 8.270 nan 0.000 0.521 88 A N 1.470 124.179 122.820 -0.185 0.000 1.933 88 A HA -0.154 4.151 4.320 -0.025 0.000 0.218 88 A C 0.782 178.328 177.584 -0.063 0.000 1.175 88 A CA 1.518 53.494 52.037 -0.100 0.000 0.628 88 A CB 0.132 19.089 19.000 -0.073 0.000 0.814 88 A HN 0.657 nan 8.150 nan 0.000 0.444 89 Q N -3.723 116.035 119.800 -0.071 0.000 2.544 89 Q HA 0.423 4.748 4.340 -0.025 0.000 0.291 89 Q C -1.285 174.731 176.000 0.027 0.000 1.068 89 Q CA -1.170 54.641 55.803 0.012 0.000 0.785 89 Q CB 1.524 30.288 28.738 0.044 0.000 1.481 89 Q HN 0.522 nan 8.270 nan 0.000 0.430 90 W N 1.823 123.104 121.300 -0.032 0.000 2.226 90 W HA 0.207 4.851 4.660 -0.026 0.000 0.352 90 W C -1.020 175.479 176.519 -0.033 0.000 1.277 90 W CA 0.672 58.008 57.345 -0.014 0.000 1.305 90 W CB 0.377 29.886 29.460 0.081 0.000 1.193 90 W HN 0.495 nan 8.180 nan 0.000 0.596 91 M N 3.727 122.577 119.600 -1.251 0.000 2.378 91 M HA 0.130 4.595 4.480 -0.025 0.000 0.289 91 M C -0.619 174.726 176.300 -1.593 0.000 1.136 91 M CA -0.871 53.774 55.300 -1.092 0.000 0.917 91 M CB 2.240 34.535 32.600 -0.509 0.000 1.669 91 M HN 0.402 nan 8.290 nan 0.000 0.461 92 E N 0.732 120.209 120.200 -1.205 0.000 2.418 92 E HA 0.022 4.357 4.350 -0.025 0.000 0.261 92 E C 0.707 177.080 176.600 -0.378 0.000 1.070 92 E CA 0.414 56.373 56.400 -0.735 0.000 0.931 92 E CB 0.538 30.121 29.700 -0.195 0.000 0.954 92 E HN 0.574 nan 8.360 nan 0.000 0.439 93 T N 1.012 115.477 114.554 -0.150 0.000 2.833 93 T HA -0.164 4.171 4.350 -0.025 0.000 0.269 93 T C 1.736 176.419 174.700 -0.028 0.000 1.054 93 T CA 0.913 63.011 62.100 -0.003 0.000 1.135 93 T CB -0.018 68.984 68.868 0.224 0.000 0.869 93 T HN 0.292 nan 8.240 nan 0.000 0.466 94 V N 1.230 121.103 119.914 -0.069 0.000 2.490 94 V HA -0.169 3.936 4.120 -0.025 0.000 0.250 94 V C 2.172 178.186 176.094 -0.135 0.000 1.061 94 V CA 1.725 63.941 62.300 -0.140 0.000 1.064 94 V CB -0.373 31.265 31.823 -0.308 0.000 0.670 94 V HN 0.481 nan 8.190 nan 0.000 0.461 95 K N -0.787 119.533 120.400 -0.133 0.000 2.217 95 K HA -0.039 4.266 4.320 -0.025 0.000 0.202 95 K C 1.878 178.507 176.600 0.048 0.000 1.051 95 K CA 1.275 57.538 56.287 -0.040 0.000 0.952 95 K CB -0.101 32.367 32.500 -0.052 0.000 0.736 95 K HN 0.445 nan 8.250 nan 0.000 0.453 96 V N 1.542 121.488 119.914 0.052 0.000 2.591 96 V HA -0.165 3.940 4.120 -0.025 0.000 0.249 96 V C 2.087 178.240 176.094 0.097 0.000 1.053 96 V CA 1.259 63.674 62.300 0.191 0.000 1.068 96 V CB -0.327 31.626 31.823 0.217 0.000 0.689 96 V HN 0.243 nan 8.190 nan 0.000 0.462 97 L N -0.444 120.710 121.223 -0.115 0.000 2.046 97 L HA -0.163 4.162 4.340 -0.025 0.000 0.208 97 L C 2.812 179.497 176.870 -0.309 0.000 1.077 97 L CA 1.677 56.270 54.840 -0.412 0.000 0.747 97 L CB -0.482 40.988 42.059 -0.982 0.000 0.896 97 L HN 0.229 nan 8.230 nan 0.000 0.432 98 R N -1.175 119.260 120.500 -0.107 0.000 2.083 98 R HA -0.238 4.087 4.340 -0.025 0.000 0.237 98 R C 2.324 178.648 176.300 0.040 0.000 1.137 98 R CA 1.794 57.973 56.100 0.132 0.000 0.951 98 R CB -0.686 29.695 30.300 0.135 0.000 0.851 98 R HN 0.381 nan 8.270 nan 0.000 0.434 99 H N 0.238 119.192 119.070 -0.193 0.000 2.290 99 H HA -0.139 4.402 4.556 -0.025 0.000 0.298 99 H C 1.922 176.956 175.328 -0.490 0.000 1.087 99 H CA 1.940 57.694 56.048 -0.490 0.000 1.291 99 H CB -0.139 28.960 29.762 -1.103 0.000 1.369 99 H HN 0.278 nan 8.280 nan 0.000 0.492 100 H N -1.540 117.298 119.070 -0.386 0.000 2.457 100 H HA -0.109 4.432 4.556 -0.024 0.000 0.294 100 H C 2.126 177.342 175.328 -0.187 0.000 1.064 100 H CA 1.421 57.268 56.048 -0.336 0.000 1.330 100 H CB -0.262 29.412 29.762 -0.148 0.000 1.395 100 H HN 0.592 nan 8.280 nan 0.000 0.541 101 H N 0.839 119.876 119.070 -0.055 0.000 2.321 101 H HA -0.077 4.464 4.556 -0.025 0.000 0.300 101 H C 2.212 177.516 175.328 -0.041 0.000 1.087 101 H CA 1.875 57.953 56.048 0.049 0.000 1.319 101 H CB 0.111 30.027 29.762 0.256 0.000 1.379 101 H HN 0.032 nan 8.280 nan 0.000 0.501 102 S N 0.470 116.036 115.700 -0.224 0.000 2.353 102 S HA -0.163 4.292 4.470 -0.025 0.000 0.222 102 S C 1.978 176.388 174.600 -0.317 0.000 1.035 102 S CA 1.473 59.495 58.200 -0.296 0.000 1.025 102 S CB -0.176 62.884 63.200 -0.234 0.000 0.902 102 S HN 0.458 nan 8.310 nan 0.000 0.440 103 K N 0.904 121.065 120.400 -0.398 0.000 2.113 103 K HA -0.087 4.218 4.320 -0.025 0.000 0.208 103 K C 1.946 178.426 176.600 -0.199 0.000 1.047 103 K CA 1.096 57.184 56.287 -0.332 0.000 0.928 103 K CB -0.471 31.779 32.500 -0.418 0.000 0.716 103 K HN 0.320 nan 8.250 nan 0.000 0.446 104 L N 0.761 121.879 121.223 -0.175 0.000 2.187 104 L HA -0.197 4.129 4.340 -0.025 0.000 0.213 104 L C 2.080 178.873 176.870 -0.128 0.000 1.100 104 L CA 0.994 55.767 54.840 -0.111 0.000 0.765 104 L CB -0.321 41.695 42.059 -0.072 0.000 0.904 104 L HN 0.220 nan 8.230 nan 0.000 0.437 105 L N -1.511 119.598 121.223 -0.189 0.000 2.249 105 L HA 0.081 4.406 4.340 -0.025 0.000 0.207 105 L C 0.731 177.534 176.870 -0.113 0.000 1.090 105 L CA -0.099 54.648 54.840 -0.154 0.000 0.802 105 L CB -0.135 41.806 42.059 -0.197 0.000 0.947 105 L HN 0.166 nan 8.230 nan 0.000 0.453 128 P HA 0.468 nan 4.420 nan 0.000 0.278 128 P C -0.738 176.657 177.300 0.158 0.000 1.238 128 P CA -0.420 62.749 63.100 0.116 0.000 0.794 128 P CB 0.588 32.350 31.700 0.104 0.000 0.955 129 E N 0.932 121.236 120.200 0.174 0.000 2.313 129 E HA 0.287 4.622 4.350 -0.025 0.000 0.276 129 E C -0.651 176.065 176.600 0.194 0.000 1.031 129 E CA -0.766 55.753 56.400 0.198 0.000 0.857 129 E CB 0.839 30.663 29.700 0.207 0.000 1.040 129 E HN 0.241 nan 8.360 nan 0.000 0.408 130 L N 3.260 124.633 121.223 0.250 0.000 2.282 130 L HA 0.299 4.624 4.340 -0.025 0.000 0.288 130 L C -0.937 176.049 176.870 0.193 0.000 1.033 130 L CA -0.009 54.958 54.840 0.212 0.000 0.807 130 L CB 0.493 42.702 42.059 0.250 0.000 1.209 130 L HN 0.361 nan 8.230 nan 0.000 0.423 131 K N 4.979 125.438 120.400 0.098 0.000 2.371 131 K HA 0.474 4.779 4.320 -0.025 0.000 0.251 131 K C -1.421 175.190 176.600 0.019 0.000 0.934 131 K CA -1.058 55.276 56.287 0.078 0.000 0.798 131 K CB 2.482 35.007 32.500 0.043 0.000 1.204 131 K HN 0.454 nan 8.250 nan 0.000 0.427 132 L N 3.340 124.574 121.223 0.019 0.000 2.331 132 L HA 0.292 4.617 4.340 -0.025 0.000 0.278 132 L C -1.097 175.759 176.870 -0.024 0.000 1.106 132 L CA -0.467 54.369 54.840 -0.007 0.000 0.824 132 L CB 0.613 42.685 42.059 0.021 0.000 1.142 132 L HN 0.501 nan 8.230 nan 0.000 0.443 133 L N 7.081 128.258 121.223 -0.077 0.000 2.287 133 L HA 0.689 5.014 4.340 -0.025 0.000 0.287 133 L C -0.531 176.262 176.870 -0.127 0.000 1.022 133 L CA -0.086 54.662 54.840 -0.153 0.000 0.814 133 L CB 0.756 42.602 42.059 -0.355 0.000 1.217 133 L HN 0.935 nan 8.230 nan 0.000 0.420 134 C N 1.811 121.045 119.300 -0.109 0.000 3.318 134 C HA 0.938 5.383 4.460 -0.025 0.000 0.322 134 C C 0.479 175.406 174.990 -0.105 0.000 1.398 134 C CA -0.400 58.562 59.018 -0.094 0.000 1.339 134 C CB 0.968 28.660 27.740 -0.080 0.000 1.668 134 C HN 1.085 nan 8.230 nan 0.000 0.462 135 G N 0.042 108.781 108.800 -0.102 0.000 2.507 135 G HA2 0.544 4.489 3.960 -0.025 0.000 0.271 135 G HA3 0.544 4.489 3.960 -0.025 0.000 0.271 135 G C 0.973 175.772 174.900 -0.168 0.000 1.189 135 G CA 0.003 45.036 45.100 -0.112 0.000 0.859 135 G HN 1.896 nan 8.290 nan 0.000 0.542 136 A N 0.622 123.347 122.820 -0.158 0.000 2.024 136 A HA -0.121 4.184 4.320 -0.025 0.000 0.220 136 A C 2.042 179.462 177.584 -0.273 0.000 1.164 136 A CA 2.121 54.072 52.037 -0.143 0.000 0.643 136 A CB -0.409 18.556 19.000 -0.058 0.000 0.806 136 A HN 0.752 nan 8.150 nan 0.000 0.451 137 D N 0.182 120.259 120.400 -0.538 0.000 2.221 137 D HA -0.130 4.496 4.640 -0.025 0.000 0.204 137 D C 1.689 177.761 176.300 -0.379 0.000 0.982 137 D CA 1.533 55.109 54.000 -0.707 0.000 0.857 137 D CB -0.806 39.673 40.800 -0.535 0.000 0.934 137 D HN 0.292 nan 8.370 nan 0.000 0.475 138 V N 1.161 120.866 119.914 -0.349 0.000 2.427 138 V HA -0.187 3.918 4.120 -0.025 0.000 0.248 138 V C 2.831 178.398 176.094 -0.877 0.000 1.051 138 V CA 0.927 62.966 62.300 -0.435 0.000 1.048 138 V CB -0.535 31.078 31.823 -0.351 0.000 0.666 138 V HN 0.197 nan 8.190 nan 0.000 0.456 139 L N 0.068 120.814 121.223 -0.794 0.000 2.127 139 L HA -0.236 4.089 4.340 -0.025 0.000 0.211 139 L C 2.547 178.946 176.870 -0.786 0.000 1.089 139 L CA 1.947 56.242 54.840 -0.909 0.000 0.757 139 L CB -0.629 41.301 42.059 -0.215 0.000 0.899 139 L HN 0.347 nan 8.230 nan 0.000 0.434 140 K N 0.199 120.154 120.400 -0.742 0.000 2.148 140 K HA -0.160 4.145 4.320 -0.025 0.000 0.204 140 K C 2.122 178.510 176.600 -0.353 0.000 1.050 140 K CA 1.670 57.496 56.287 -0.769 0.000 0.942 140 K CB -0.016 32.159 32.500 -0.541 0.000 0.724 140 K HN 0.382 nan 8.250 nan 0.000 0.446 141 T N -1.694 112.703 114.554 -0.261 0.000 2.962 141 T HA -0.089 4.246 4.350 -0.025 0.000 0.270 141 T C 1.690 176.504 174.700 0.190 0.000 1.088 141 T CA 0.774 62.894 62.100 0.034 0.000 1.127 141 T CB -0.581 68.419 68.868 0.220 0.000 0.883 141 T HN 0.263 nan 8.240 nan 0.000 0.493 142 F N 1.925 121.747 119.950 -0.213 0.000 2.307 142 F HA -0.084 4.432 4.527 -0.019 0.000 0.301 142 F C 2.819 178.589 175.800 -0.050 0.000 1.076 142 F CA 0.605 58.436 58.000 -0.282 0.000 1.383 142 F CB -0.308 38.468 39.000 -0.373 0.000 1.055 142 F HN 0.312 nan 8.300 nan 0.000 0.526 143 Q N -0.483 119.383 119.800 0.110 0.000 2.389 143 Q HA -0.007 4.318 4.340 -0.025 0.000 0.204 143 Q C 0.498 176.553 176.000 0.092 0.000 0.944 143 Q CA 0.437 56.279 55.803 0.065 0.000 0.908 143 Q CB -0.174 28.547 28.738 -0.028 0.000 1.002 143 Q HN 0.112 nan 8.270 nan 0.000 0.493 144 T N 3.964 118.600 114.554 0.137 0.000 2.817 144 T HA 0.116 4.451 4.350 -0.025 0.000 0.295 144 T C -2.370 172.409 174.700 0.130 0.000 0.958 144 T CA -1.007 61.168 62.100 0.125 0.000 1.157 144 T CB 0.466 69.420 68.868 0.143 0.000 0.898 144 T HN -0.006 nan 8.240 nan 0.000 0.536 145 P HA -0.007 nan 4.420 nan 0.000 0.261 145 P C 0.586 177.928 177.300 0.070 0.000 1.173 145 P CA 0.308 63.449 63.100 0.069 0.000 0.760 145 P CB 0.212 31.938 31.700 0.043 0.000 0.783 146 N N 0.043 118.786 118.700 0.072 0.000 2.857 146 N HA -0.217 4.508 4.740 -0.025 0.000 0.242 146 N C 0.721 176.270 175.510 0.064 0.000 0.983 146 N CA 0.828 53.911 53.050 0.056 0.000 0.934 146 N CB -1.491 37.011 38.487 0.026 0.000 1.115 146 N HN 0.302 nan 8.380 nan 0.000 0.593 147 L N -1.037 120.254 121.223 0.114 0.000 2.072 147 L HA 0.107 4.432 4.340 -0.025 0.000 0.205 147 L C 0.163 177.039 176.870 0.010 0.000 1.079 147 L CA 1.618 56.501 54.840 0.071 0.000 0.752 147 L CB 0.002 42.169 42.059 0.180 0.000 0.906 147 L HN 0.290 nan 8.230 nan 0.000 0.436 148 W N 0.363 121.727 121.300 0.107 0.000 2.683 148 W HA 0.435 5.079 4.660 -0.026 0.000 0.329 148 W C -0.175 176.341 176.519 -0.005 0.000 1.037 148 W CA -0.907 56.492 57.345 0.089 0.000 1.232 148 W CB 0.807 30.314 29.460 0.078 0.000 1.390 148 W HN -0.305 nan 8.180 nan 0.000 0.465 149 K N 2.591 123.068 120.400 0.128 0.000 2.412 149 K HA -0.022 4.283 4.320 -0.025 0.000 0.281 149 K C 0.607 177.221 176.600 0.023 0.000 1.027 149 K CA -0.070 56.192 56.287 -0.041 0.000 0.989 149 K CB 0.915 33.189 32.500 -0.377 0.000 0.935 149 K HN 0.434 nan 8.250 nan 0.000 0.475 150 D N 2.359 122.766 120.400 0.012 0.000 2.133 150 D HA -0.219 4.406 4.640 -0.025 0.000 0.195 150 D C 1.757 178.066 176.300 0.015 0.000 0.997 150 D CA 1.691 55.696 54.000 0.007 0.000 0.840 150 D CB -0.120 40.686 40.800 0.011 0.000 0.947 150 D HN 0.692 nan 8.370 nan 0.000 0.452 151 A N 0.305 123.139 122.820 0.025 0.000 1.940 151 A HA -0.228 4.077 4.320 -0.025 0.000 0.219 151 A C 1.917 179.606 177.584 0.175 0.000 1.176 151 A CA 1.548 53.629 52.037 0.075 0.000 0.631 151 A CB -0.885 18.163 19.000 0.079 0.000 0.814 151 A HN 0.446 nan 8.150 nan 0.000 0.446 152 H N -0.971 118.118 119.070 0.032 0.000 2.363 152 H HA 0.015 4.556 4.556 -0.025 0.000 0.301 152 H C 2.061 177.375 175.328 -0.024 0.000 1.074 152 H CA 1.080 57.162 56.048 0.056 0.000 1.354 152 H CB -0.061 29.788 29.762 0.143 0.000 1.397 152 H HN 0.443 nan 8.280 nan 0.000 0.516 153 I N 0.949 121.518 120.570 -0.002 0.000 2.163 153 I HA -0.335 3.820 4.170 -0.025 0.000 0.243 153 I C 2.776 178.771 176.117 -0.203 0.000 1.085 153 I CA 1.368 62.474 61.300 -0.325 0.000 1.347 153 I CB -0.343 37.372 38.000 -0.474 0.000 1.044 153 I HN 0.343 nan 8.210 nan 0.000 0.408 154 Q N 0.972 120.703 119.800 -0.114 0.000 2.061 154 Q HA -0.308 4.017 4.340 -0.025 0.000 0.204 154 Q C 2.190 178.085 176.000 -0.175 0.000 0.984 154 Q CA 2.181 57.895 55.803 -0.149 0.000 0.846 154 Q CB -0.109 28.587 28.738 -0.069 0.000 0.902 154 Q HN 0.504 nan 8.270 nan 0.000 0.421 155 E N 0.006 120.169 120.200 -0.062 0.000 2.077 155 E HA -0.199 4.136 4.350 -0.025 0.000 0.193 155 E C 1.991 178.609 176.600 0.030 0.000 0.989 155 E CA 1.215 57.590 56.400 -0.041 0.000 0.800 155 E CB -0.150 29.573 29.700 0.037 0.000 0.746 155 E HN 0.473 nan 8.360 nan 0.000 0.452 156 I N 0.739 121.353 120.570 0.073 0.000 2.163 156 I HA -0.256 3.899 4.170 -0.025 0.000 0.243 156 I C 2.419 178.593 176.117 0.095 0.000 1.085 156 I CA 1.385 62.780 61.300 0.157 0.000 1.347 156 I CB -0.216 37.805 38.000 0.034 0.000 1.044 156 I HN 0.191 nan 8.210 nan 0.000 0.408 157 V N -2.651 117.232 119.914 -0.051 0.000 3.541 157 V HA 0.004 4.109 4.120 -0.025 0.000 0.267 157 V C 1.843 177.839 176.094 -0.164 0.000 1.213 157 V CA 1.092 63.355 62.300 -0.062 0.000 1.149 157 V CB -0.224 31.572 31.823 -0.046 0.000 0.822 157 V HN 0.490 nan 8.190 nan 0.000 0.462 158 E N 0.856 120.881 120.200 -0.292 0.000 2.206 158 E HA -0.016 4.319 4.350 -0.025 0.000 0.195 158 E C 2.136 178.616 176.600 -0.200 0.000 0.935 158 E CA 0.359 56.576 56.400 -0.304 0.000 0.875 158 E CB 0.173 29.593 29.700 -0.466 0.000 0.841 158 E HN 0.564 nan 8.360 nan 0.000 0.477 159 K N -0.929 119.288 120.400 -0.304 0.000 2.137 159 K HA 0.043 4.349 4.320 -0.025 0.000 0.202 159 K C 0.543 176.729 176.600 -0.689 0.000 1.052 159 K CA 0.592 56.543 56.287 -0.561 0.000 0.961 159 K CB 0.196 32.190 32.500 -0.843 0.000 0.741 159 K HN -0.023 nan 8.250 nan 0.000 0.452 160 F N -0.552 119.354 119.950 -0.074 0.000 3.022 160 F HA 0.499 5.011 4.527 -0.025 0.000 0.193 160 F C 0.951 176.760 175.800 0.015 0.000 1.462 160 F CA -0.445 57.532 58.000 -0.039 0.000 0.914 160 F CB 0.315 39.291 39.000 -0.040 0.000 2.028 160 F HN -0.029 nan 8.300 nan 0.000 0.451 161 G N -0.437 108.525 108.800 0.271 0.000 2.608 161 G HA2 0.559 4.504 3.960 -0.025 0.000 0.291 161 G HA3 0.559 4.504 3.960 -0.025 0.000 0.291 161 G C -2.660 172.332 174.900 0.153 0.000 1.425 161 G CA -0.565 44.649 45.100 0.189 0.000 0.787 161 G HN 0.332 nan 8.290 nan 0.000 0.484 162 L N 0.487 121.793 121.223 0.139 0.000 2.438 162 L HA 0.746 5.071 4.340 -0.025 0.000 0.270 162 L C -0.936 176.000 176.870 0.110 0.000 0.972 162 L CA -0.813 54.086 54.840 0.098 0.000 0.831 162 L CB 2.054 44.163 42.059 0.083 0.000 1.273 162 L HN 0.387 nan 8.230 nan 0.000 0.405 163 V N 4.199 124.147 119.914 0.057 0.000 2.378 163 V HA 0.426 4.531 4.120 -0.025 0.000 0.288 163 V C -0.383 175.688 176.094 -0.038 0.000 1.016 163 V CA -0.602 61.719 62.300 0.035 0.000 0.840 163 V CB 1.461 33.275 31.823 -0.016 0.000 0.994 163 V HN 0.901 nan 8.190 nan 0.000 0.431 164 C N 6.661 125.926 119.300 -0.058 0.000 2.322 164 C HA 0.788 5.233 4.460 -0.025 0.000 0.324 164 C C -0.118 174.805 174.990 -0.110 0.000 1.284 164 C CA -0.239 58.726 59.018 -0.088 0.000 1.606 164 C CB 0.532 28.224 27.740 -0.080 0.000 2.251 164 C HN 0.704 nan 8.230 nan 0.000 0.502 165 V N 6.439 126.294 119.914 -0.098 0.000 2.427 165 V HA 0.573 4.678 4.120 -0.025 0.000 0.286 165 V C 1.250 177.303 176.094 -0.068 0.000 1.034 165 V CA 0.072 62.322 62.300 -0.083 0.000 0.893 165 V CB 1.334 33.121 31.823 -0.059 0.000 0.982 165 V HN 1.163 nan 8.190 nan 0.000 0.452 166 G N 4.590 113.355 108.800 -0.059 0.000 2.559 166 G HA2 0.343 4.289 3.960 -0.025 0.000 0.235 166 G HA3 0.343 4.289 3.960 -0.025 0.000 0.235 166 G C -0.177 174.718 174.900 -0.009 0.000 1.266 166 G CA -0.247 44.831 45.100 -0.036 0.000 0.847 166 G HN 0.651 nan 8.290 nan 0.000 0.583 167 R N 0.426 120.945 120.500 0.032 0.000 2.584 167 R HA 0.264 4.589 4.340 -0.025 0.000 0.276 167 R C -0.866 175.530 176.300 0.159 0.000 1.046 167 R CA -0.903 55.250 56.100 0.090 0.000 0.906 167 R CB 2.303 32.652 30.300 0.082 0.000 1.215 167 R HN 0.391 nan 8.270 nan 0.000 0.449 168 V N 2.553 122.524 119.914 0.095 0.000 2.720 168 V HA 0.010 4.115 4.120 -0.025 0.000 0.307 168 V C 1.453 177.548 176.094 0.001 0.000 1.071 168 V CA 2.297 64.620 62.300 0.038 0.000 1.199 168 V CB 0.687 32.515 31.823 0.008 0.000 0.900 168 V HN 1.223 nan 8.190 nan 0.000 0.494 169 S N 2.394 118.042 115.700 -0.087 0.000 2.765 169 S HA -0.223 4.232 4.470 -0.025 0.000 0.266 169 S C 0.130 174.488 174.600 -0.402 0.000 1.302 169 S CA 1.240 59.302 58.200 -0.230 0.000 1.274 169 S CB -1.973 nan 63.200 nan 0.000 1.559 169 S HN 1.017 nan 8.310 nan 0.000 0.658 170 H N 0.278 119.330 119.070 -0.030 0.000 2.495 170 H HA 0.637 5.173 4.556 -0.033 0.000 0.348 170 H C -0.815 174.362 175.328 -0.252 0.000 1.113 170 H CA -0.362 55.645 56.048 -0.068 0.000 1.195 170 H CB 1.577 31.362 29.762 0.038 0.000 1.521 170 H HN 0.321 nan 8.280 nan 0.000 0.509 171 D N 3.567 123.693 120.400 -0.458 0.000 2.460 171 D HA 0.231 4.856 4.640 -0.025 0.000 0.268 171 D C -1.870 173.965 176.300 -0.774 0.000 1.153 171 D CA -2.244 51.470 54.000 -0.477 0.000 0.929 171 D CB 1.049 41.639 40.800 -0.349 0.000 1.015 171 D HN 0.260 nan 8.370 nan 0.000 0.502 172 P HA -0.192 nan 4.420 nan 0.000 0.216 172 P C 0.990 178.186 177.300 -0.174 0.000 1.153 172 P CA 1.249 64.176 63.100 -0.288 0.000 0.858 172 P CB 0.285 31.911 31.700 -0.123 0.000 0.789 173 K N -0.827 119.482 120.400 -0.152 0.000 2.103 173 K HA -0.075 4.230 4.320 -0.025 0.000 0.207 173 K C 2.364 178.927 176.600 -0.062 0.000 1.048 173 K CA 1.613 57.852 56.287 -0.081 0.000 0.930 173 K CB -1.018 31.441 32.500 -0.069 0.000 0.716 173 K HN 0.191 nan 8.250 nan 0.000 0.444 174 G N 0.195 108.921 108.800 -0.123 0.000 2.394 174 G HA2 -0.210 3.735 3.960 -0.025 0.000 0.215 174 G HA3 -0.210 3.735 3.960 -0.025 0.000 0.215 174 G C 1.288 176.239 174.900 0.086 0.000 1.165 174 G CA 0.494 45.566 45.100 -0.046 0.000 0.784 174 G HN 0.310 nan 8.290 nan 0.000 0.535 175 Y N 0.440 120.744 120.300 0.007 0.000 2.165 175 Y HA -0.122 4.412 4.550 -0.026 0.000 0.286 175 Y C 2.801 178.714 175.900 0.022 0.000 1.155 175 Y CA 0.414 58.521 58.100 0.011 0.000 1.164 175 Y CB -0.159 38.293 38.460 -0.013 0.000 0.978 175 Y HN 0.129 nan 8.280 nan 0.000 0.513 176 I N -0.048 120.628 120.570 0.176 0.000 2.142 176 I HA -0.312 3.843 4.170 -0.025 0.000 0.240 176 I C 2.709 178.876 176.117 0.084 0.000 1.078 176 I CA 1.090 62.458 61.300 0.112 0.000 1.343 176 I CB -0.619 37.420 38.000 0.065 0.000 1.046 176 I HN 0.156 nan 8.210 nan 0.000 0.405 177 A N 0.358 123.215 122.820 0.062 0.000 1.978 177 A HA -0.222 4.083 4.320 -0.025 0.000 0.220 177 A C 2.090 179.707 177.584 0.056 0.000 1.170 177 A CA 1.734 53.798 52.037 0.045 0.000 0.636 177 A CB -0.571 18.445 19.000 0.028 0.000 0.810 177 A HN 0.514 nan 8.150 nan 0.000 0.448 178 E N -0.318 119.930 120.200 0.080 0.000 2.489 178 E HA 0.061 4.396 4.350 -0.025 0.000 0.193 178 E C 0.230 176.875 176.600 0.075 0.000 1.057 178 E CA 0.139 56.585 56.400 0.077 0.000 0.866 178 E CB 0.152 29.910 29.700 0.096 0.000 0.916 178 E HN 0.379 nan 8.360 nan 0.000 0.500 179 S N 1.811 117.561 115.700 0.084 0.000 2.422 179 S HA 0.149 4.604 4.470 -0.025 0.000 0.298 179 S C -1.572 173.065 174.600 0.062 0.000 1.118 179 S CA -2.006 56.241 58.200 0.078 0.000 1.083 179 S CB 0.950 64.212 63.200 0.102 0.000 0.971 179 S HN -0.112 nan 8.310 nan 0.000 0.478 180 P HA -0.140 nan 4.420 nan 0.000 0.216 180 P C 1.379 178.709 177.300 0.051 0.000 1.150 180 P CA 1.308 64.432 63.100 0.040 0.000 0.843 180 P CB 0.092 31.813 31.700 0.035 0.000 0.787 181 I N -0.881 119.729 120.570 0.067 0.000 2.235 181 I HA -0.156 3.999 4.170 -0.025 0.000 0.241 181 I C 2.740 178.959 176.117 0.170 0.000 1.085 181 I CA 0.932 62.299 61.300 0.112 0.000 1.378 181 I CB -0.672 37.365 38.000 0.062 0.000 1.076 181 I HN -0.176 nan 8.210 nan 0.000 0.415 182 L N 1.033 122.328 121.223 0.119 0.000 2.042 182 L HA -0.206 4.119 4.340 -0.025 0.000 0.210 182 L C 2.806 179.739 176.870 0.104 0.000 1.076 182 L CA 1.593 56.512 54.840 0.132 0.000 0.749 182 L CB -0.814 41.322 42.059 0.128 0.000 0.893 182 L HN 0.363 nan 8.230 nan 0.000 0.432 183 R N 0.297 120.835 120.500 0.064 0.000 2.193 183 R HA -0.140 4.186 4.340 -0.025 0.000 0.229 183 R C 1.840 178.126 176.300 -0.024 0.000 1.110 183 R CA 1.296 57.411 56.100 0.026 0.000 0.988 183 R CB -0.433 29.879 30.300 0.021 0.000 0.871 183 R HN 0.365 nan 8.270 nan 0.000 0.458 184 M N 0.543 120.098 119.600 -0.076 0.000 2.595 184 M HA 0.057 4.522 4.480 -0.025 0.000 0.248 184 M C 0.313 176.309 176.300 -0.507 0.000 1.119 184 M CA 0.750 55.886 55.300 -0.272 0.000 1.079 184 M CB 0.344 32.735 32.600 -0.347 0.000 1.472 184 M HN 0.237 nan 8.290 nan 0.000 0.501 185 H N -0.613 118.471 119.070 0.023 0.000 2.562 185 H HA 0.234 4.775 4.556 -0.025 0.000 0.249 185 H C 0.624 175.970 175.328 0.030 0.000 1.195 185 H CA -0.067 56.000 56.048 0.032 0.000 0.938 185 H CB 0.138 29.913 29.762 0.023 0.000 1.891 185 H HN 0.433 nan 8.280 nan 0.000 0.595 186 Q N -0.100 119.743 119.800 0.071 0.000 2.291 186 Q HA -0.160 4.165 4.340 -0.025 0.000 0.206 186 Q C 1.922 177.921 176.000 -0.003 0.000 0.976 186 Q CA 0.862 56.682 55.803 0.027 0.000 0.875 186 Q CB 0.123 28.868 28.738 0.012 0.000 0.927 186 Q HN 0.526 nan 8.270 nan 0.000 0.450 187 H N 0.947 120.012 119.070 -0.008 0.000 2.456 187 H HA -0.042 4.500 4.556 -0.024 0.000 0.296 187 H C 0.466 175.771 175.328 -0.038 0.000 1.079 187 H CA 1.130 57.180 56.048 0.002 0.000 1.322 187 H CB 0.275 30.066 29.762 0.048 0.000 1.388 187 H HN 0.326 nan 8.280 nan 0.000 0.538 188 N N -0.160 118.561 118.700 0.034 0.000 2.235 188 N HA 0.186 4.911 4.740 -0.025 0.000 0.209 188 N C -0.583 174.810 175.510 -0.194 0.000 1.122 188 N CA -0.167 52.889 53.050 0.009 0.000 0.845 188 N CB 0.968 39.548 38.487 0.155 0.000 1.004 188 N HN 0.157 nan 8.380 nan 0.000 0.499 189 I N 1.234 121.577 120.570 -0.379 0.000 2.389 189 I HA 0.220 4.375 4.170 -0.025 0.000 0.288 189 I C -0.612 175.190 176.117 -0.526 0.000 0.999 189 I CA -0.689 60.438 61.300 -0.290 0.000 1.129 189 I CB 1.095 39.038 38.000 -0.094 0.000 1.288 189 I HN 0.090 nan 8.210 nan 0.000 0.444 190 H N 7.341 126.394 119.070 -0.028 0.000 2.587 190 H HA 0.442 4.982 4.556 -0.026 0.000 0.325 190 H C -0.767 174.472 175.328 -0.148 0.000 1.012 190 H CA -0.657 55.377 56.048 -0.024 0.000 1.213 190 H CB 2.052 31.825 29.762 0.019 0.000 1.431 190 H HN 0.364 nan 8.280 nan 0.000 0.492 191 L N 2.790 123.930 121.223 -0.138 0.000 2.255 191 L HA 0.445 4.770 4.340 -0.025 0.000 0.289 191 L C 0.430 176.986 176.870 -0.523 0.000 1.046 191 L CA -0.766 53.935 54.840 -0.232 0.000 0.816 191 L CB 0.986 42.966 42.059 -0.132 0.000 1.197 191 L HN 0.549 nan 8.230 nan 0.000 0.427 192 A N 4.656 127.182 122.820 -0.491 0.000 2.260 192 A HA 0.456 4.761 4.320 -0.025 0.000 0.314 192 A C -0.232 177.238 177.584 -0.190 0.000 1.257 192 A CA -0.654 51.088 52.037 -0.491 0.000 0.871 192 A CB 0.437 19.259 19.000 -0.297 0.000 1.166 192 A HN 0.661 nan 8.150 nan 0.000 0.522 193 K N 1.662 121.997 120.400 -0.109 0.000 2.276 193 K HA 0.195 4.500 4.320 -0.025 0.000 0.283 193 K C -0.332 176.258 176.600 -0.018 0.000 1.044 193 K CA -0.122 56.136 56.287 -0.048 0.000 0.944 193 K CB 0.894 33.383 32.500 -0.019 0.000 1.012 193 K HN 0.694 nan 8.250 nan 0.000 0.472 194 E N 5.429 125.620 120.200 -0.016 0.000 1.993 194 E HA 0.100 4.435 4.350 -0.025 0.000 0.271 194 E C -1.695 174.908 176.600 0.004 0.000 1.008 194 E CA -2.071 54.330 56.400 0.001 0.000 0.814 194 E CB 0.715 30.415 29.700 0.001 0.000 1.098 194 E HN 0.305 nan 8.360 nan 0.000 0.407 195 P HA -0.060 nan 4.420 nan 0.000 0.226 195 P C -0.133 177.172 177.300 0.008 0.000 1.153 195 P CA 0.251 63.357 63.100 0.010 0.000 0.777 195 P CB 0.305 32.014 31.700 0.015 0.000 0.794 196 V N 1.147 121.068 119.914 0.012 0.000 2.481 196 V HA 0.185 4.290 4.120 -0.025 0.000 0.286 196 V C 0.628 176.726 176.094 0.005 0.000 1.042 196 V CA -0.430 61.876 62.300 0.010 0.000 0.928 196 V CB 1.316 33.150 31.823 0.017 0.000 0.986 196 V HN -0.083 nan 8.190 nan 0.000 0.462 197 Q N 4.194 123.994 119.800 0.000 0.000 3.026 197 Q HA 0.134 4.459 4.340 -0.025 0.000 0.258 197 Q C 0.146 176.142 176.000 -0.007 0.000 1.388 197 Q CA 0.525 56.325 55.803 -0.005 0.000 1.000 197 Q CB -0.312 28.420 28.738 -0.011 0.000 1.634 197 Q HN 0.772 nan 8.270 nan 0.000 0.571 198 N N 2.090 120.789 118.700 -0.002 0.000 2.800 198 N HA 0.124 4.849 4.740 -0.025 0.000 0.240 198 N C -0.994 174.509 175.510 -0.012 0.000 1.096 198 N CA -0.241 52.806 53.050 -0.004 0.000 0.877 198 N CB 0.566 39.058 38.487 0.008 0.000 1.138 198 N HN 0.141 nan 8.380 nan 0.000 0.509 199 E N 3.928 124.113 120.200 -0.024 0.000 2.561 199 E HA 0.299 4.634 4.350 -0.025 0.000 0.225 199 E C -0.836 175.736 176.600 -0.046 0.000 1.035 199 E CA -0.385 55.999 56.400 -0.027 0.000 0.904 199 E CB 0.246 29.933 29.700 -0.022 0.000 1.291 199 E HN 0.555 nan 8.360 nan 0.000 0.444 200 I N 1.710 122.252 120.570 -0.046 0.000 2.325 200 I HA 0.159 4.315 4.170 -0.025 0.000 0.291 200 I C 0.315 176.409 176.117 -0.039 0.000 1.019 200 I CA -0.522 60.754 61.300 -0.040 0.000 1.302 200 I CB 1.364 39.342 38.000 -0.037 0.000 1.401 200 I HN 0.236 nan 8.210 nan 0.000 0.485 201 S N 5.124 120.832 115.700 0.014 0.000 2.457 201 S HA 0.458 4.913 4.470 -0.025 0.000 0.289 201 S C 1.076 175.704 174.600 0.046 0.000 1.163 201 S CA -0.321 57.898 58.200 0.032 0.000 1.078 201 S CB 1.629 64.868 63.200 0.065 0.000 0.987 201 S HN 0.726 nan 8.310 nan 0.000 0.482 202 A N 4.511 127.329 122.820 -0.003 0.000 1.972 202 A HA 0.000 4.306 4.320 -0.025 0.000 0.219 202 A C 2.125 179.680 177.584 -0.048 0.000 1.169 202 A CA 2.137 54.159 52.037 -0.025 0.000 0.635 202 A CB -1.455 17.556 19.000 0.018 0.000 0.810 202 A HN 0.863 nan 8.150 nan 0.000 0.446 203 T N -1.523 113.029 114.554 -0.004 0.000 2.746 203 T HA -0.184 4.151 4.350 -0.025 0.000 0.267 203 T C 1.781 176.472 174.700 -0.015 0.000 1.039 203 T CA 1.724 63.817 62.100 -0.011 0.000 1.142 203 T CB -0.418 68.464 68.868 0.023 0.000 0.866 203 T HN 0.634 nan 8.240 nan 0.000 0.444 204 Y N 1.763 122.031 120.300 -0.054 0.000 2.181 204 Y HA -0.105 4.446 4.550 0.001 0.000 0.288 204 Y C 2.015 177.877 175.900 -0.063 0.000 1.146 204 Y CA 0.789 58.861 58.100 -0.047 0.000 1.164 204 Y CB -0.414 38.024 38.460 -0.036 0.000 0.982 204 Y HN 0.066 nan 8.280 nan 0.000 0.515 205 I N 0.744 121.210 120.570 -0.173 0.000 2.163 205 I HA -0.312 3.843 4.170 -0.025 0.000 0.243 205 I C 2.425 178.340 176.117 -0.336 0.000 1.085 205 I CA 1.638 62.784 61.300 -0.257 0.000 1.347 205 I CB -1.291 36.624 38.000 -0.141 0.000 1.044 205 I HN 0.318 nan 8.210 nan 0.000 0.408 206 R N 0.051 120.352 120.500 -0.331 0.000 2.081 206 R HA -0.165 4.160 4.340 -0.025 0.000 0.235 206 R C 2.407 178.583 176.300 -0.207 0.000 1.131 206 R CA 1.264 57.163 56.100 -0.335 0.000 0.960 206 R CB -0.376 29.741 30.300 -0.306 0.000 0.856 206 R HN 0.328 nan 8.270 nan 0.000 0.436 207 R N 0.756 121.122 120.500 -0.224 0.000 2.073 207 R HA -0.102 4.224 4.340 -0.025 0.000 0.234 207 R C 2.214 178.375 176.300 -0.231 0.000 1.134 207 R CA 1.493 57.484 56.100 -0.183 0.000 0.952 207 R CB -0.233 29.977 30.300 -0.149 0.000 0.850 207 R HN 0.213 nan 8.270 nan 0.000 0.433 208 A N 1.117 123.682 122.820 -0.425 0.000 1.877 208 A HA -0.148 4.157 4.320 -0.025 0.000 0.216 208 A C 2.206 179.678 177.584 -0.186 0.000 1.186 208 A CA 1.322 53.140 52.037 -0.365 0.000 0.620 208 A CB -0.637 18.015 19.000 -0.581 0.000 0.822 208 A HN 0.357 nan 8.150 nan 0.000 0.443 209 L N -0.652 120.471 121.223 -0.166 0.000 2.042 209 L HA -0.171 4.154 4.340 -0.025 0.000 0.210 209 L C 2.823 179.676 176.870 -0.027 0.000 1.076 209 L CA 1.205 56.007 54.840 -0.063 0.000 0.749 209 L CB -0.796 41.255 42.059 -0.014 0.000 0.893 209 L HN 0.505 nan 8.230 nan 0.000 0.432 210 G N -1.033 107.748 108.800 -0.032 0.000 2.432 210 G HA2 -0.236 3.709 3.960 -0.025 0.000 0.219 210 G HA3 -0.236 3.709 3.960 -0.025 0.000 0.219 210 G C 1.396 176.283 174.900 -0.021 0.000 1.135 210 G CA 0.333 45.428 45.100 -0.009 0.000 0.767 210 G HN 0.466 nan 8.290 nan 0.000 0.550 211 Q N -0.436 119.339 119.800 -0.042 0.000 2.360 211 Q HA 0.288 4.614 4.340 -0.025 0.000 0.202 211 Q C 1.526 177.512 176.000 -0.023 0.000 0.915 211 Q CA 0.220 56.005 55.803 -0.030 0.000 0.943 211 Q CB 0.552 29.268 28.738 -0.036 0.000 1.064 211 Q HN 0.456 nan 8.270 nan 0.000 0.511 212 G N 1.468 110.253 108.800 -0.024 0.000 2.147 212 G HA2 -0.284 3.661 3.960 -0.025 0.000 0.244 212 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.244 212 G C -0.117 174.774 174.900 -0.016 0.000 1.005 212 G CA 0.006 45.096 45.100 -0.016 0.000 0.713 212 G HN 0.321 nan 8.290 nan 0.000 0.515 213 Q N -0.081 119.702 119.800 -0.029 0.000 2.221 213 Q HA 0.583 4.908 4.340 -0.025 0.000 0.242 213 Q C 0.558 176.548 176.000 -0.018 0.000 0.940 213 Q CA -0.090 55.703 55.803 -0.016 0.000 0.896 213 Q CB 1.466 30.193 28.738 -0.018 0.000 1.226 213 Q HN 0.283 nan 8.270 nan 0.000 0.463 214 S N 0.053 115.757 115.700 0.006 0.000 2.564 214 S HA 0.159 4.614 4.470 -0.025 0.000 0.278 214 S C 0.391 175.000 174.600 0.014 0.000 1.333 214 S CA -0.492 57.712 58.200 0.006 0.000 1.048 214 S CB 0.401 63.616 63.200 0.025 0.000 0.900 214 S HN 0.515 nan 8.310 nan 0.000 0.505 215 V N 2.031 121.940 119.914 -0.009 0.000 3.166 215 V HA 0.481 4.587 4.120 -0.025 0.000 0.332 215 V C 0.373 176.452 176.094 -0.024 0.000 1.434 215 V CA -0.631 61.675 62.300 0.011 0.000 1.121 215 V CB -0.763 31.050 31.823 -0.016 0.000 1.062 215 V HN 0.781 nan 8.190 nan 0.000 0.489 216 K N 0.654 120.996 120.400 -0.097 0.000 2.485 216 K HA 0.155 4.461 4.320 -0.025 0.000 0.277 216 K C 0.217 176.656 176.600 -0.268 0.000 0.990 216 K CA 0.681 56.774 56.287 -0.323 0.000 0.994 216 K CB -0.032 32.152 32.500 -0.525 0.000 0.906 216 K HN 0.464 nan 8.250 nan 0.000 0.488 217 Y N 0.196 120.516 120.300 0.035 0.000 4.929 217 Y HA -0.337 4.196 4.550 -0.029 0.000 0.253 217 Y C 0.725 176.645 175.900 0.032 0.000 0.946 217 Y CA 0.602 58.720 58.100 0.032 0.000 1.905 217 Y CB -1.509 36.968 38.460 0.028 0.000 1.400 217 Y HN 0.519 nan 8.280 nan 0.000 0.531 218 L N -0.011 121.273 121.223 0.101 0.000 2.425 218 L HA 0.297 4.622 4.340 -0.025 0.000 0.215 218 L C 0.910 177.810 176.870 0.049 0.000 1.065 218 L CA 0.694 55.584 54.840 0.083 0.000 0.842 218 L CB 0.456 42.571 42.059 0.093 0.000 1.033 218 L HN 0.295 nan 8.230 nan 0.000 0.474 219 I N -4.219 116.369 120.570 0.028 0.000 2.969 219 I HA 0.550 4.705 4.170 -0.025 0.000 0.307 219 I C -2.762 173.364 176.117 0.014 0.000 1.149 219 I CA -2.560 58.757 61.300 0.028 0.000 1.008 219 I CB 1.867 39.884 38.000 0.029 0.000 1.232 219 I HN -0.278 nan 8.210 nan 0.000 0.435 220 P HA 0.067 nan 4.420 nan 0.000 0.265 220 P C -0.266 177.033 177.300 -0.001 0.000 1.187 220 P CA 0.151 63.259 63.100 0.013 0.000 0.766 220 P CB 0.495 32.204 31.700 0.014 0.000 0.820 221 D N 2.519 122.909 120.400 -0.016 0.000 2.116 221 D HA -0.210 4.415 4.640 -0.025 0.000 0.193 221 D C 1.908 178.215 176.300 0.012 0.000 0.998 221 D CA 2.093 56.077 54.000 -0.027 0.000 0.836 221 D CB -0.557 40.229 40.800 -0.024 0.000 0.951 221 D HN 0.393 nan 8.370 nan 0.000 0.449 222 A N 0.416 123.253 122.820 0.027 0.000 1.972 222 A HA -0.118 4.187 4.320 -0.025 0.000 0.219 222 A C 2.517 180.156 177.584 0.091 0.000 1.169 222 A CA 1.055 53.126 52.037 0.056 0.000 0.635 222 A CB -0.509 18.518 19.000 0.045 0.000 0.810 222 A HN 0.169 nan 8.150 nan 0.000 0.446 223 V N 0.045 119.999 119.914 0.066 0.000 2.453 223 V HA -0.216 3.889 4.120 -0.025 0.000 0.247 223 V C 2.357 178.534 176.094 0.138 0.000 1.048 223 V CA 1.729 64.084 62.300 0.092 0.000 1.049 223 V CB -0.606 31.249 31.823 0.054 0.000 0.672 223 V HN 0.574 nan 8.190 nan 0.000 0.457 224 I N 0.155 120.775 120.570 0.082 0.000 2.226 224 I HA -0.239 3.916 4.170 -0.025 0.000 0.245 224 I C 2.534 178.701 176.117 0.083 0.000 1.100 224 I CA 1.869 63.209 61.300 0.067 0.000 1.374 224 I CB -0.631 37.372 38.000 0.005 0.000 1.057 224 I HN 0.315 nan 8.210 nan 0.000 0.413 225 T N -0.197 114.406 114.554 0.081 0.000 2.746 225 T HA -0.251 4.084 4.350 -0.025 0.000 0.267 225 T C 1.780 176.545 174.700 0.108 0.000 1.039 225 T CA 1.433 63.575 62.100 0.069 0.000 1.142 225 T CB -0.492 68.413 68.868 0.061 0.000 0.866 225 T HN 0.345 nan 8.240 nan 0.000 0.444 226 Y N 1.514 121.855 120.300 0.069 0.000 2.128 226 Y HA -0.131 4.404 4.550 -0.025 0.000 0.284 226 Y C 2.085 178.075 175.900 0.149 0.000 1.154 226 Y CA 1.096 59.286 58.100 0.149 0.000 1.149 226 Y CB -0.394 38.135 38.460 0.114 0.000 0.976 226 Y HN 0.150 nan 8.280 nan 0.000 0.505 227 I N 0.260 120.999 120.570 0.281 0.000 2.163 227 I HA -0.349 3.806 4.170 -0.025 0.000 0.243 227 I C 2.575 178.704 176.117 0.021 0.000 1.085 227 I CA 1.857 63.251 61.300 0.156 0.000 1.347 227 I CB -0.444 37.681 38.000 0.208 0.000 1.044 227 I HN 0.205 nan 8.210 nan 0.000 0.408 228 K N 0.826 121.235 120.400 0.014 0.000 2.025 228 K HA -0.213 4.092 4.320 -0.025 0.000 0.207 228 K C 1.677 178.209 176.600 -0.113 0.000 1.049 228 K CA 1.807 58.072 56.287 -0.038 0.000 0.933 228 K CB -0.030 32.454 32.500 -0.026 0.000 0.714 228 K HN 0.191 nan 8.250 nan 0.000 0.438 229 D N -0.005 120.290 120.400 -0.174 0.000 2.182 229 D HA -0.147 4.478 4.640 -0.025 0.000 0.201 229 D C 1.234 177.205 176.300 -0.548 0.000 0.986 229 D CA 1.135 54.918 54.000 -0.362 0.000 0.847 229 D CB -0.050 40.470 40.800 -0.466 0.000 0.942 229 D HN 0.419 nan 8.370 nan 0.000 0.467 230 H N -1.062 117.811 119.070 -0.327 0.000 2.542 230 H HA 0.293 4.834 4.556 -0.025 0.000 0.283 230 H C 1.011 176.189 175.328 -0.250 0.000 1.059 230 H CA 0.435 56.288 56.048 -0.325 0.000 1.162 230 H CB 0.689 30.117 29.762 -0.556 0.000 1.539 230 H HN 0.063 nan 8.280 nan 0.000 0.543 231 G N 2.042 110.768 108.800 -0.122 0.000 2.356 231 G HA2 -0.282 3.663 3.960 -0.025 0.000 0.296 231 G HA3 -0.282 3.663 3.960 -0.025 0.000 0.296 231 G C 0.171 174.988 174.900 -0.139 0.000 1.022 231 G CA 0.155 45.195 45.100 -0.100 0.000 0.961 231 G HN 0.280 nan 8.290 nan 0.000 0.510 232 L N -1.249 119.851 121.223 -0.206 0.000 2.421 232 L HA 0.476 4.801 4.340 -0.025 0.000 0.263 232 L C 1.430 178.139 176.870 -0.268 0.000 1.122 232 L CA -1.058 53.535 54.840 -0.411 0.000 0.804 232 L CB 0.512 42.149 42.059 -0.704 0.000 1.150 232 L HN 0.412 nan 8.230 nan 0.000 0.457 233 Y N -0.983 119.300 120.300 -0.028 0.000 3.389 233 Y HA -0.263 4.275 4.550 -0.020 0.000 0.213 233 Y C 0.906 176.789 175.900 -0.030 0.000 1.272 233 Y CA 0.217 58.302 58.100 -0.025 0.000 1.444 233 Y CB -2.086 36.358 38.460 -0.026 0.000 1.445 233 Y HN 0.787 nan 8.280 nan 0.000 0.583 234 T N 0.000 114.585 114.554 0.052 0.000 3.816 234 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 234 T CA 0.000 62.117 62.100 0.029 0.000 1.349 234 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658