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 2erj_1_F DATA FIRST_RESID 6 DATA SEQUENCE SQFTcFYNSR ANIScVWSQD GXXXDTScQV HAWPDRRRWN QTcELLPVSQ DATA SEQUENCE ASWAcNLILG APDSQKLTTV DIVTLRVLcR EGVRWRVMAI QDFKPFENLR DATA SEQUENCE LMAPISLQVV HVETHRCNIS WEISQASHYF ERHLEFEART LSPGHTWEEA DATA SEQUENCE PLLTLKQKQE WICLETLTPD TQYEFQVRVK PLQGEFTTWS PWSQPLAFRT DATA SEQUENCE KTGH 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.656 174.600 0.093 0.000 1.055 6 S CA 0.000 58.240 58.200 0.067 0.000 1.107 6 S CB 0.000 63.217 63.200 0.028 0.000 0.593 7 Q N -0.097 119.778 119.800 0.124 0.000 2.309 7 Q HA 0.635 4.976 4.340 0.002 0.000 0.273 7 Q C -2.468 173.751 176.000 0.365 0.000 1.040 7 Q CA -0.527 55.384 55.803 0.180 0.000 0.834 7 Q CB 2.366 31.165 28.738 0.102 0.000 1.345 7 Q HN 0.614 nan 8.270 nan 0.000 0.414 8 F N 2.529 122.562 119.950 0.139 0.000 2.949 8 F HA 0.413 4.941 4.527 0.002 0.000 0.376 8 F C -1.413 174.389 175.800 0.004 0.000 1.205 8 F CA -0.244 57.846 58.000 0.151 0.000 1.155 8 F CB 1.214 40.300 39.000 0.142 0.000 1.495 8 F HN 0.271 nan 8.300 nan 0.000 0.551 9 T N 4.640 119.132 114.554 -0.103 0.000 2.771 9 T HA 0.613 4.965 4.350 0.002 0.000 0.281 9 T C -0.729 173.690 174.700 -0.468 0.000 0.982 9 T CA -0.357 61.544 62.100 -0.330 0.000 0.978 9 T CB 0.848 69.629 68.868 -0.144 0.000 0.930 9 T HN 0.551 nan 8.240 nan 0.000 0.447 10 c N 3.068 121.248 118.600 -0.701 0.000 2.712 10 c HA 0.829 5.400 4.570 0.002 0.000 0.308 10 c C -0.945 172.791 174.090 -0.591 0.000 1.201 10 c CA -1.036 54.921 56.329 -0.620 0.000 1.554 10 c CB 0.511 42.503 42.510 -0.863 0.000 2.117 10 c HN 0.845 nan 8.230 nan 0.000 0.480 11 F N 1.075 121.062 119.950 0.062 0.000 2.565 11 F HA 0.516 5.043 4.527 0.002 0.000 0.313 11 F C -0.471 175.525 175.800 0.328 0.000 1.091 11 F CA -0.714 57.431 58.000 0.241 0.000 0.915 11 F CB 1.156 40.227 39.000 0.118 0.000 1.208 11 F HN 0.580 nan 8.300 nan 0.000 0.453 12 Y N 3.666 124.243 120.300 0.462 0.000 2.341 12 Y HA 0.291 4.842 4.550 0.002 0.000 0.337 12 Y C 0.582 176.556 175.900 0.123 0.000 1.014 12 Y CA -1.942 56.321 58.100 0.271 0.000 1.111 12 Y CB 1.129 39.726 38.460 0.227 0.000 1.194 12 Y HN 0.622 nan 8.280 nan 0.000 0.462 13 N N 2.350 120.938 118.700 -0.187 0.000 2.362 13 N HA -0.030 4.711 4.740 0.002 0.000 0.211 13 N C 0.604 175.818 175.510 -0.494 0.000 1.170 13 N CA 0.806 53.706 53.050 -0.251 0.000 0.828 13 N CB -0.446 37.990 38.487 -0.086 0.000 1.034 13 N HN 0.811 nan 8.380 nan 0.000 0.475 14 S N -2.094 112.891 115.700 -1.192 0.000 2.608 14 S HA -0.281 4.190 4.470 0.002 0.000 0.256 14 S C 0.917 175.118 174.600 -0.665 0.000 1.270 14 S CA 1.143 58.676 58.200 -1.112 0.000 1.465 14 S CB -0.992 62.009 63.200 -0.330 0.000 1.833 14 S HN 0.475 nan 8.310 nan 0.000 0.641 15 R N 1.229 121.467 120.500 -0.436 0.000 1.850 15 R HA 0.752 5.093 4.340 0.002 0.000 0.152 15 R C 1.795 178.226 176.300 0.219 0.000 2.001 15 R CA 0.802 56.889 56.100 -0.023 0.000 1.578 15 R CB -0.845 29.451 30.300 -0.007 0.000 1.261 15 R HN 0.878 nan 8.270 nan 0.000 0.478 16 A N 1.021 123.944 122.820 0.172 0.000 2.568 16 A HA 0.272 4.593 4.320 0.002 0.000 0.287 16 A C -0.364 177.323 177.584 0.172 0.000 0.967 16 A CA -0.278 51.873 52.037 0.190 0.000 1.004 16 A CB -0.053 18.988 19.000 0.069 0.000 1.233 16 A HN 0.229 nan 8.150 nan 0.000 0.513 17 N N 0.949 119.793 118.700 0.240 0.000 2.577 17 N HA 0.442 5.183 4.740 0.002 0.000 0.275 17 N C -1.475 174.205 175.510 0.283 0.000 1.091 17 N CA -0.144 53.015 53.050 0.181 0.000 0.843 17 N CB 0.713 39.258 38.487 0.097 0.000 1.295 17 N HN 0.264 nan 8.380 nan 0.000 0.530 18 I N 0.996 121.710 120.570 0.239 0.000 2.359 18 I HA 0.322 4.493 4.170 0.002 0.000 0.294 18 I C 0.312 176.484 176.117 0.093 0.000 0.987 18 I CA -0.675 60.742 61.300 0.195 0.000 1.225 18 I CB 1.729 39.766 38.000 0.063 0.000 1.366 18 I HN 0.305 nan 8.210 nan 0.000 0.466 19 S N 5.089 120.847 115.700 0.096 0.000 2.502 19 S HA 0.598 5.069 4.470 0.002 0.000 0.304 19 S C -0.887 173.739 174.600 0.044 0.000 1.097 19 S CA -0.398 57.854 58.200 0.086 0.000 1.045 19 S CB 0.947 64.222 63.200 0.126 0.000 1.019 19 S HN 0.685 nan 8.310 nan 0.000 0.481 20 c N 3.566 122.203 118.600 0.062 0.000 2.561 20 c HA 0.831 5.402 4.570 0.002 0.000 0.319 20 c C -0.411 173.798 174.090 0.198 0.000 1.198 20 c CA -0.624 55.754 56.329 0.081 0.000 1.665 20 c CB 1.122 43.725 42.510 0.155 0.000 2.258 20 c HN 0.677 nan 8.230 nan 0.000 0.493 21 V N 1.802 121.857 119.914 0.235 0.000 2.588 21 V HA 0.573 4.694 4.120 0.002 0.000 0.304 21 V C -1.208 175.187 176.094 0.501 0.000 1.042 21 V CA -0.333 62.153 62.300 0.309 0.000 0.877 21 V CB 1.786 33.735 31.823 0.209 0.000 0.996 21 V HN 0.916 nan 8.190 nan 0.000 0.425 22 W N 4.974 126.453 121.300 0.298 0.000 2.715 22 W HA 0.709 5.370 4.660 0.001 0.000 0.331 22 W C -0.293 176.401 176.519 0.291 0.000 1.031 22 W CA -0.650 56.850 57.345 0.259 0.000 1.237 22 W CB 1.942 31.445 29.460 0.073 0.000 1.378 22 W HN 0.558 nan 8.180 nan 0.000 0.454 23 S N 4.857 120.457 115.700 -0.168 0.000 2.473 23 S HA 0.605 5.076 4.470 0.002 0.000 0.307 23 S C -0.901 173.386 174.600 -0.522 0.000 1.094 23 S CA -0.884 57.172 58.200 -0.240 0.000 1.070 23 S CB 2.165 65.338 63.200 -0.044 0.000 1.019 23 S HN 0.629 nan 8.310 nan 0.000 0.480 24 Q N 0.625 120.126 119.800 -0.498 0.000 2.377 24 Q HA 0.309 4.650 4.340 0.002 0.000 0.271 24 Q C -0.669 175.233 176.000 -0.164 0.000 1.077 24 Q CA -0.661 54.862 55.803 -0.466 0.000 0.820 24 Q CB 1.704 29.958 28.738 -0.806 0.000 1.347 24 Q HN 0.660 nan 8.270 nan 0.000 0.444 25 D N 1.419 121.759 120.400 -0.100 0.000 2.269 25 D HA 0.134 4.775 4.640 0.002 0.000 0.208 25 D C 0.324 176.613 176.300 -0.018 0.000 0.963 25 D CA 1.237 55.213 54.000 -0.041 0.000 0.864 25 D CB 0.454 41.241 40.800 -0.022 0.000 0.936 25 D HN 0.620 nan 8.370 nan 0.000 0.505 31 T N -0.708 113.880 114.554 0.055 0.000 3.321 31 T HA 0.228 4.579 4.350 0.002 0.000 0.251 31 T C -0.272 174.476 174.700 0.079 0.000 0.999 31 T CA 0.517 62.657 62.100 0.066 0.000 1.186 31 T CB 0.322 69.209 68.868 0.032 0.000 1.163 31 T HN 0.257 nan 8.240 nan 0.000 0.399 32 S N 0.786 116.517 115.700 0.051 0.000 2.775 32 S HA 0.591 5.062 4.470 0.002 0.000 0.277 32 S C -0.803 173.871 174.600 0.123 0.000 1.156 32 S CA -0.787 57.461 58.200 0.080 0.000 1.081 32 S CB -0.047 63.182 63.200 0.049 0.000 1.054 32 S HN 0.533 nan 8.310 nan 0.000 0.482 33 c N 2.808 121.468 118.600 0.100 0.000 2.710 33 c HA 0.841 5.412 4.570 0.002 0.000 0.367 33 c C -0.354 173.756 174.090 0.033 0.000 1.315 33 c CA -0.550 55.807 56.329 0.047 0.000 1.764 33 c CB 1.750 44.151 42.510 -0.181 0.000 2.182 33 c HN 0.891 nan 8.230 nan 0.000 0.491 34 Q N -0.062 119.645 119.800 -0.154 0.000 2.479 34 Q HA 0.572 4.913 4.340 0.002 0.000 0.276 34 Q C -2.192 173.628 176.000 -0.300 0.000 0.989 34 Q CA -0.259 55.416 55.803 -0.214 0.000 0.864 34 Q CB 2.278 30.754 28.738 -0.437 0.000 1.444 34 Q HN 0.587 nan 8.270 nan 0.000 0.388 35 V N 2.365 122.168 119.914 -0.185 0.000 2.459 35 V HA 0.365 4.486 4.120 0.002 0.000 0.295 35 V C -0.856 175.185 176.094 -0.088 0.000 1.029 35 V CA -0.514 61.700 62.300 -0.142 0.000 0.874 35 V CB 1.473 33.285 31.823 -0.018 0.000 0.985 35 V HN 0.756 nan 8.190 nan 0.000 0.438 36 H N 3.606 122.564 119.070 -0.185 0.000 2.587 36 H HA 0.723 5.280 4.556 0.002 0.000 0.325 36 H C -0.064 175.253 175.328 -0.018 0.000 1.012 36 H CA -0.416 55.546 56.048 -0.143 0.000 1.213 36 H CB 1.235 30.847 29.762 -0.250 0.000 1.431 36 H HN 0.841 nan 8.280 nan 0.000 0.492 37 A N 4.786 127.658 122.820 0.087 0.000 2.276 37 A HA 0.231 4.552 4.320 0.002 0.000 0.300 37 A C -1.427 176.345 177.584 0.314 0.000 1.235 37 A CA -0.555 51.599 52.037 0.195 0.000 0.867 37 A CB 0.004 19.108 19.000 0.174 0.000 1.137 37 A HN 0.766 nan 8.150 nan 0.000 0.527 38 W N 6.472 127.838 121.300 0.110 0.000 2.466 38 W HA 0.531 5.193 4.660 0.002 0.000 0.303 38 W C -3.062 173.400 176.519 -0.094 0.000 0.999 38 W CA -3.118 54.251 57.345 0.039 0.000 1.437 38 W CB 1.089 30.610 29.460 0.101 0.000 1.274 38 W HN 0.406 nan 8.180 nan 0.000 0.417 39 P HA 0.015 nan 4.420 nan 0.000 0.269 39 P C 0.794 177.884 177.300 -0.349 0.000 1.209 39 P CA 0.644 63.571 63.100 -0.288 0.000 0.776 39 P CB 1.035 32.368 31.700 -0.612 0.000 0.876 40 D N 2.507 122.705 120.400 -0.336 0.000 2.349 40 D HA -0.065 4.576 4.640 0.002 0.000 0.215 40 D C 0.653 176.814 176.300 -0.232 0.000 1.016 40 D CA 0.480 54.263 54.000 -0.360 0.000 0.870 40 D CB 0.143 40.755 40.800 -0.313 0.000 0.917 40 D HN 0.544 nan 8.370 nan 0.000 0.524 41 R N -0.789 119.591 120.500 -0.201 0.000 2.493 41 R HA 0.264 4.605 4.340 0.002 0.000 0.404 41 R C -0.301 175.909 176.300 -0.150 0.000 0.834 41 R CA -0.667 55.349 56.100 -0.139 0.000 1.056 41 R CB 0.173 30.409 30.300 -0.107 0.000 1.620 41 R HN -0.192 nan 8.270 nan 0.000 0.570 42 R N 0.914 121.255 120.500 -0.265 0.000 2.828 42 R HA 0.460 4.801 4.340 0.002 0.000 0.264 42 R C 0.443 176.555 176.300 -0.314 0.000 1.022 42 R CA -0.896 54.983 56.100 -0.367 0.000 1.021 42 R CB 1.083 30.883 30.300 -0.833 0.000 1.163 42 R HN 0.162 nan 8.270 nan 0.000 0.494 43 R N 0.570 120.951 120.500 -0.198 0.000 2.334 43 R HA 0.153 4.494 4.340 0.002 0.000 0.216 43 R C -0.000 176.347 176.300 0.079 0.000 0.905 43 R CA 0.190 56.285 56.100 -0.009 0.000 1.064 43 R CB 0.383 30.733 30.300 0.084 0.000 1.046 43 R HN 0.525 nan 8.270 nan 0.000 0.508 44 W N 0.242 121.584 121.300 0.070 0.000 2.762 44 W HA 0.565 5.226 4.660 0.002 0.000 0.355 44 W C -0.759 175.793 176.519 0.054 0.000 1.124 44 W CA -0.936 56.435 57.345 0.043 0.000 1.141 44 W CB 0.302 29.780 29.460 0.030 0.000 1.432 44 W HN -0.318 nan 8.180 nan 0.000 0.586 45 N N 0.556 119.465 118.700 0.349 0.000 2.405 45 N HA 0.358 5.099 4.740 0.002 0.000 0.285 45 N C -1.610 174.035 175.510 0.225 0.000 1.262 45 N CA -0.680 52.484 53.050 0.190 0.000 0.773 45 N CB 2.416 40.836 38.487 -0.113 0.000 1.490 45 N HN 0.397 nan 8.380 nan 0.000 0.486 46 Q N -0.086 119.765 119.800 0.086 0.000 2.345 46 Q HA 0.606 4.947 4.340 0.002 0.000 0.275 46 Q C -1.374 174.542 176.000 -0.141 0.000 1.063 46 Q CA -0.619 55.189 55.803 0.009 0.000 0.819 46 Q CB 1.584 30.382 28.738 0.101 0.000 1.356 46 Q HN 0.738 nan 8.270 nan 0.000 0.418 47 T N -0.967 113.506 114.554 -0.135 0.000 2.930 47 T HA 0.899 5.250 4.350 0.002 0.000 0.290 47 T C -0.300 174.367 174.700 -0.055 0.000 1.052 47 T CA -0.495 61.525 62.100 -0.133 0.000 1.017 47 T CB 0.853 69.626 68.868 -0.159 0.000 1.137 47 T HN 1.032 nan 8.240 nan 0.000 0.511 48 c N -0.022 118.555 118.600 -0.039 0.000 2.985 48 c HA 0.740 5.311 4.570 0.002 0.000 0.314 48 c C -0.517 173.582 174.090 0.015 0.000 1.215 48 c CA -0.883 55.448 56.329 0.002 0.000 1.414 48 c CB 1.058 43.582 42.510 0.023 0.000 1.842 48 c HN 1.142 nan 8.230 nan 0.000 0.477 49 E N 2.091 122.321 120.200 0.050 0.000 2.044 49 E HA 0.351 4.702 4.350 0.002 0.000 0.282 49 E C -0.592 176.080 176.600 0.121 0.000 1.031 49 E CA -0.288 56.161 56.400 0.082 0.000 0.824 49 E CB 0.570 30.329 29.700 0.097 0.000 1.076 49 E HN 0.761 nan 8.360 nan 0.000 0.395 50 L N 5.432 126.739 121.223 0.139 0.000 2.628 50 L HA -0.049 4.292 4.340 0.002 0.000 0.274 50 L C -0.030 177.056 176.870 0.360 0.000 1.209 50 L CA 0.631 55.623 54.840 0.254 0.000 0.930 50 L CB -0.012 42.210 42.059 0.271 0.000 1.183 50 L HN 0.463 nan 8.230 nan 0.000 0.492 51 L N 6.727 128.137 121.223 0.311 0.000 2.331 51 L HA 0.545 4.886 4.340 0.002 0.000 0.275 51 L C -1.977 174.978 176.870 0.141 0.000 1.022 51 L CA -1.997 52.986 54.840 0.238 0.000 0.812 51 L CB 1.594 43.731 42.059 0.129 0.000 1.257 51 L HN 0.398 nan 8.230 nan 0.000 0.435 52 P HA 0.082 nan 4.420 nan 0.000 0.271 52 P C -0.218 176.924 177.300 -0.264 0.000 1.218 52 P CA -0.098 62.742 63.100 -0.433 0.000 0.780 52 P CB 2.045 33.538 31.700 -0.345 0.000 0.901 53 V N 0.434 120.143 119.914 -0.341 0.000 3.629 53 V HA 0.063 4.184 4.120 0.002 0.000 0.194 53 V C 1.285 177.261 176.094 -0.197 0.000 1.343 53 V CA 0.807 62.997 62.300 -0.183 0.000 1.292 53 V CB 0.135 31.899 31.823 -0.097 0.000 1.287 53 V HN 0.638 nan 8.190 nan 0.000 0.554 54 S N -0.768 114.780 115.700 -0.252 0.000 2.666 54 S HA 0.191 4.662 4.470 0.002 0.000 0.279 54 S C 0.944 175.379 174.600 -0.275 0.000 1.149 54 S CA 0.058 58.134 58.200 -0.206 0.000 1.020 54 S CB 1.418 64.526 63.200 -0.153 0.000 1.127 54 S HN 0.371 nan 8.310 nan 0.000 0.537 55 Q N -0.250 119.434 119.800 -0.193 0.000 2.170 55 Q HA 0.058 4.399 4.340 0.002 0.000 0.203 55 Q C 1.021 176.876 176.000 -0.241 0.000 0.976 55 Q CA 1.401 57.095 55.803 -0.181 0.000 0.858 55 Q CB -0.094 28.585 28.738 -0.098 0.000 0.907 55 Q HN 0.681 nan 8.270 nan 0.000 0.433 56 A N -0.670 122.005 122.820 -0.242 0.000 2.630 56 A HA 0.305 4.626 4.320 0.002 0.000 0.287 56 A C -0.261 177.245 177.584 -0.129 0.000 1.040 56 A CA -0.344 51.599 52.037 -0.156 0.000 0.971 56 A CB 0.922 19.909 19.000 -0.022 0.000 1.241 56 A HN 0.018 nan 8.150 nan 0.000 0.558 57 S N -0.043 115.467 115.700 -0.317 0.000 2.501 57 S HA 0.662 5.133 4.470 0.002 0.000 0.301 57 S C -0.976 173.478 174.600 -0.243 0.000 1.096 57 S CA -0.453 57.688 58.200 -0.097 0.000 1.063 57 S CB 1.025 64.200 63.200 -0.041 0.000 1.042 57 S HN 0.473 nan 8.310 nan 0.000 0.494 58 W N 0.986 122.320 121.300 0.056 0.000 2.706 58 W HA 0.714 5.374 4.660 0.001 0.000 0.346 58 W C -0.193 176.424 176.519 0.164 0.000 1.071 58 W CA -0.952 56.475 57.345 0.137 0.000 1.206 58 W CB 2.070 31.682 29.460 0.254 0.000 1.413 58 W HN 0.703 nan 8.180 nan 0.000 0.542 59 A N 1.426 124.433 122.820 0.312 0.000 2.469 59 A HA 0.826 5.147 4.320 0.002 0.000 0.299 59 A C -1.625 176.084 177.584 0.207 0.000 1.098 59 A CA -0.415 51.763 52.037 0.233 0.000 0.737 59 A CB 1.878 20.965 19.000 0.145 0.000 1.312 59 A HN 0.635 nan 8.150 nan 0.000 0.414 60 c N 1.275 119.978 118.600 0.170 0.000 3.046 60 c HA 0.604 5.175 4.570 0.002 0.000 0.388 60 c C -1.608 172.542 174.090 0.100 0.000 1.041 60 c CA -0.874 55.534 56.329 0.133 0.000 1.241 60 c CB 1.336 43.929 42.510 0.138 0.000 1.638 60 c HN 0.894 nan 8.230 nan 0.000 0.539 61 N N 3.766 122.513 118.700 0.078 0.000 2.372 61 N HA 0.584 5.325 4.740 0.002 0.000 0.291 61 N C -1.134 174.405 175.510 0.048 0.000 1.024 61 N CA -0.254 52.834 53.050 0.064 0.000 0.873 61 N CB 1.752 40.276 38.487 0.062 0.000 1.206 61 N HN 0.599 nan 8.380 nan 0.000 0.486 62 L N 3.161 124.412 121.223 0.047 0.000 2.287 62 L HA 0.394 4.735 4.340 0.002 0.000 0.280 62 L C -0.295 176.598 176.870 0.038 0.000 1.055 62 L CA -0.613 54.249 54.840 0.037 0.000 0.863 62 L CB 0.495 42.578 42.059 0.041 0.000 1.245 62 L HN 0.281 nan 8.230 nan 0.000 0.432 63 I N 5.075 125.651 120.570 0.010 0.000 2.312 63 I HA 0.110 4.281 4.170 0.002 0.000 0.291 63 I C 0.818 176.894 176.117 -0.068 0.000 1.031 63 I CA 0.043 61.339 61.300 -0.007 0.000 1.293 63 I CB 1.312 39.308 38.000 -0.006 0.000 1.403 63 I HN 0.625 nan 8.210 nan 0.000 0.484 64 L N 5.622 126.790 121.223 -0.092 0.000 2.693 64 L HA 0.479 4.820 4.340 0.002 0.000 0.235 64 L C 0.940 177.642 176.870 -0.280 0.000 1.127 64 L CA -0.083 54.600 54.840 -0.260 0.000 0.914 64 L CB 0.112 42.028 42.059 -0.239 0.000 1.193 64 L HN 0.810 nan 8.230 nan 0.000 0.502 65 G N -0.271 108.442 108.800 -0.144 0.000 2.333 65 G HA2 0.415 4.376 3.960 0.002 0.000 0.288 65 G HA3 0.415 4.376 3.960 0.002 0.000 0.288 65 G C -1.520 173.349 174.900 -0.051 0.000 1.286 65 G CA -0.310 44.722 45.100 -0.113 0.000 0.865 65 G HN -0.003 nan 8.290 nan 0.000 0.506 66 A N 0.673 123.472 122.820 -0.035 0.000 2.483 66 A HA 0.609 4.930 4.320 0.002 0.000 0.238 66 A C -0.344 177.240 177.584 -0.001 0.000 1.070 66 A CA 0.193 52.221 52.037 -0.015 0.000 0.770 66 A CB -0.157 18.836 19.000 -0.012 0.000 1.008 66 A HN 0.415 nan 8.150 nan 0.000 0.497 67 P HA -0.221 nan 4.420 nan 0.000 0.226 67 P C 0.605 177.916 177.300 0.017 0.000 1.154 67 P CA 1.979 65.087 63.100 0.014 0.000 0.918 67 P CB 0.209 31.918 31.700 0.015 0.000 0.790 68 D N -1.855 118.553 120.400 0.014 0.000 2.395 68 D HA 0.051 4.692 4.640 0.002 0.000 0.213 68 D C 0.065 176.376 176.300 0.018 0.000 1.110 68 D CA 0.158 54.167 54.000 0.015 0.000 0.835 68 D CB 0.145 40.951 40.800 0.010 0.000 0.965 68 D HN 0.198 nan 8.370 nan 0.000 0.505 69 S N 0.315 116.028 115.700 0.023 0.000 2.565 69 S HA 0.200 4.671 4.470 0.002 0.000 0.276 69 S C 0.263 174.911 174.600 0.080 0.000 1.326 69 S CA -0.668 57.552 58.200 0.032 0.000 1.045 69 S CB 2.015 65.224 63.200 0.016 0.000 0.918 69 S HN -0.071 nan 8.310 nan 0.000 0.505 70 Q N 1.435 121.299 119.800 0.107 0.000 2.423 70 Q HA 0.286 4.627 4.340 0.002 0.000 0.235 70 Q C 0.392 176.539 176.000 0.245 0.000 1.100 70 Q CA -0.088 55.836 55.803 0.201 0.000 0.908 70 Q CB 0.457 29.329 28.738 0.223 0.000 1.312 70 Q HN 0.583 nan 8.270 nan 0.000 0.497 71 K N 2.566 123.129 120.400 0.271 0.000 2.361 71 K HA 0.220 4.541 4.320 0.002 0.000 0.196 71 K C -0.046 176.782 176.600 0.381 0.000 1.039 71 K CA 0.479 56.925 56.287 0.265 0.000 1.001 71 K CB 0.377 32.959 32.500 0.137 0.000 0.795 71 K HN 0.498 nan 8.250 nan 0.000 0.495 72 L N -0.849 120.624 121.223 0.417 0.000 2.341 72 L HA 0.395 4.736 4.340 0.002 0.000 0.254 72 L C -0.334 176.797 176.870 0.435 0.000 1.040 72 L CA -0.729 54.325 54.840 0.357 0.000 0.837 72 L CB 2.448 44.606 42.059 0.165 0.000 1.425 72 L HN -0.267 nan 8.230 nan 0.000 0.414 73 T N -1.807 112.884 114.554 0.228 0.000 2.906 73 T HA 0.111 4.462 4.350 0.002 0.000 0.295 73 T C 0.524 175.067 174.700 -0.262 0.000 1.075 73 T CA -0.372 61.667 62.100 -0.102 0.000 1.005 73 T CB 1.971 70.753 68.868 -0.144 0.000 1.136 73 T HN 0.685 nan 8.240 nan 0.000 0.498 74 T N 1.026 115.096 114.554 -0.806 0.000 2.969 74 T HA -0.105 4.246 4.350 0.002 0.000 0.271 74 T C 1.577 176.132 174.700 -0.242 0.000 1.127 74 T CA 1.861 63.629 62.100 -0.553 0.000 1.102 74 T CB -0.446 68.025 68.868 -0.661 0.000 0.855 74 T HN 0.516 nan 8.240 nan 0.000 0.536 75 V N -2.235 117.554 119.914 -0.209 0.000 3.660 75 V HA 0.346 4.467 4.120 0.002 0.000 0.276 75 V C 0.487 176.521 176.094 -0.100 0.000 1.317 75 V CA -0.387 61.831 62.300 -0.138 0.000 1.097 75 V CB -0.103 31.641 31.823 -0.131 0.000 0.863 75 V HN 0.181 nan 8.190 nan 0.000 0.438 76 D N 1.656 122.010 120.400 -0.076 0.000 2.382 76 D HA 0.427 5.068 4.640 0.002 0.000 0.245 76 D C -0.489 175.764 176.300 -0.079 0.000 1.120 76 D CA 0.455 54.416 54.000 -0.065 0.000 0.890 76 D CB 2.018 42.806 40.800 -0.020 0.000 1.201 76 D HN 0.356 nan 8.370 nan 0.000 0.433 77 I N 2.331 122.841 120.570 -0.100 0.000 2.439 77 I HA 0.155 4.326 4.170 0.002 0.000 0.285 77 I C -0.297 175.760 176.117 -0.099 0.000 1.021 77 I CA -0.778 60.464 61.300 -0.097 0.000 1.091 77 I CB 1.968 39.901 38.000 -0.111 0.000 1.242 77 I HN -0.075 nan 8.210 nan 0.000 0.439 78 V N 4.722 124.628 119.914 -0.014 0.000 2.472 78 V HA 0.365 4.486 4.120 0.002 0.000 0.290 78 V C 0.241 176.369 176.094 0.058 0.000 1.037 78 V CA -0.377 61.941 62.300 0.031 0.000 0.908 78 V CB 1.863 33.784 31.823 0.163 0.000 0.985 78 V HN 0.683 nan 8.190 nan 0.000 0.454 79 T N 6.606 121.171 114.554 0.018 0.000 2.853 79 T HA 0.514 4.865 4.350 0.002 0.000 0.317 79 T C -0.196 174.579 174.700 0.126 0.000 1.059 79 T CA -0.187 61.934 62.100 0.035 0.000 0.954 79 T CB 0.014 68.844 68.868 -0.063 0.000 0.994 79 T HN 0.319 nan 8.240 nan 0.000 0.479 80 L N 3.498 124.785 121.223 0.107 0.000 2.350 80 L HA 0.650 4.991 4.340 0.002 0.000 0.275 80 L C 0.512 177.487 176.870 0.174 0.000 1.099 80 L CA -0.636 54.282 54.840 0.129 0.000 0.808 80 L CB 0.983 43.056 42.059 0.024 0.000 1.149 80 L HN 0.400 nan 8.230 nan 0.000 0.442 81 R N 1.501 122.050 120.500 0.082 0.000 2.564 81 R HA 0.516 4.857 4.340 0.002 0.000 0.284 81 R C -1.589 174.509 176.300 -0.335 0.000 1.031 81 R CA -0.531 55.504 56.100 -0.109 0.000 0.904 81 R CB 2.089 32.314 30.300 -0.126 0.000 1.199 81 R HN 0.347 nan 8.270 nan 0.000 0.443 82 V N 6.012 125.554 119.914 -0.619 0.000 2.406 82 V HA 0.446 4.567 4.120 0.002 0.000 0.272 82 V C -0.260 175.453 176.094 -0.635 0.000 1.043 82 V CA -0.484 61.307 62.300 -0.849 0.000 0.915 82 V CB 1.118 32.037 31.823 -1.506 0.000 0.988 82 V HN 0.571 nan 8.190 nan 0.000 0.466 83 L N 4.861 125.754 121.223 -0.551 0.000 2.385 83 L HA 0.674 5.015 4.340 0.002 0.000 0.273 83 L C -0.695 176.136 176.870 -0.064 0.000 0.990 83 L CA -0.204 54.426 54.840 -0.351 0.000 0.821 83 L CB 2.096 43.758 42.059 -0.661 0.000 1.279 83 L HN 0.628 nan 8.230 nan 0.000 0.412 84 c N 0.926 119.626 118.600 0.167 0.000 2.667 84 c HA 0.592 5.163 4.570 0.002 0.000 0.323 84 c C -0.030 174.195 174.090 0.225 0.000 1.214 84 c CA -1.176 55.301 56.329 0.247 0.000 1.721 84 c CB 1.933 44.457 42.510 0.023 0.000 2.275 84 c HN 0.649 nan 8.230 nan 0.000 0.491 85 R N 1.936 122.417 120.500 -0.031 0.000 2.370 85 R HA 0.251 4.592 4.340 0.002 0.000 0.309 85 R C -0.262 175.943 176.300 -0.159 0.000 1.059 85 R CA 0.229 56.153 56.100 -0.294 0.000 0.981 85 R CB 0.015 30.115 30.300 -0.334 0.000 0.972 85 R HN 0.778 nan 8.270 nan 0.000 0.437 86 E N 1.867 121.965 120.200 -0.170 0.000 2.546 86 E HA 0.283 4.634 4.350 0.002 0.000 0.227 86 E C 0.820 177.338 176.600 -0.136 0.000 1.009 86 E CA 0.241 56.577 56.400 -0.107 0.000 0.813 86 E CB 0.306 29.970 29.700 -0.060 0.000 1.269 86 E HN 0.776 nan 8.360 nan 0.000 0.432 87 G N 1.780 110.498 108.800 -0.137 0.000 2.793 87 G HA2 -0.424 3.537 3.960 0.002 0.000 0.334 87 G HA3 -0.424 3.537 3.960 0.002 0.000 0.334 87 G C 0.953 175.743 174.900 -0.185 0.000 1.186 87 G CA 0.558 45.578 45.100 -0.132 0.000 0.960 87 G HN 0.570 nan 8.290 nan 0.000 0.562 88 V N 1.929 121.746 119.914 -0.162 0.000 3.431 88 V HA 0.306 4.427 4.120 0.002 0.000 0.253 88 V C 1.511 177.477 176.094 -0.214 0.000 1.184 88 V CA 1.638 63.835 62.300 -0.172 0.000 1.104 88 V CB 0.081 31.840 31.823 -0.107 0.000 0.799 88 V HN 0.491 nan 8.190 nan 0.000 0.462 89 R N -1.874 118.512 120.500 -0.190 0.000 2.787 89 R HA 0.385 4.726 4.340 0.002 0.000 0.271 89 R C -1.377 174.810 176.300 -0.190 0.000 0.993 89 R CA -0.610 55.401 56.100 -0.148 0.000 0.993 89 R CB 1.318 31.588 30.300 -0.050 0.000 1.155 89 R HN 0.202 nan 8.270 nan 0.000 0.486 90 W N 1.067 122.329 121.300 -0.063 0.000 2.251 90 W HA 0.348 5.009 4.660 0.002 0.000 0.329 90 W C 0.601 177.069 176.519 -0.085 0.000 1.234 90 W CA -0.223 57.075 57.345 -0.079 0.000 1.228 90 W CB 0.695 30.100 29.460 -0.092 0.000 1.135 90 W HN 0.185 nan 8.180 nan 0.000 0.576 91 R N 1.638 122.260 120.500 0.203 0.000 2.445 91 R HA 0.520 4.861 4.340 0.002 0.000 0.308 91 R C -1.396 174.912 176.300 0.014 0.000 0.961 91 R CA -0.637 55.506 56.100 0.072 0.000 0.862 91 R CB 1.147 31.464 30.300 0.028 0.000 1.144 91 R HN 0.373 nan 8.270 nan 0.000 0.447 92 V N 6.945 126.836 119.914 -0.038 0.000 2.372 92 V HA 0.069 4.190 4.120 0.002 0.000 0.261 92 V C 1.154 177.168 176.094 -0.133 0.000 1.055 92 V CA -0.295 61.936 62.300 -0.115 0.000 0.930 92 V CB 1.210 32.974 31.823 -0.098 0.000 1.031 92 V HN 0.883 nan 8.190 nan 0.000 0.479 93 M N 3.173 122.632 119.600 -0.235 0.000 2.248 93 M HA 0.306 4.787 4.480 0.002 0.000 0.265 93 M C 0.779 176.965 176.300 -0.189 0.000 1.079 93 M CA 0.975 56.151 55.300 -0.206 0.000 1.150 93 M CB -0.348 32.038 32.600 -0.356 0.000 1.366 93 M HN 0.664 nan 8.290 nan 0.000 0.433 94 A N 0.217 122.833 122.820 -0.341 0.000 2.549 94 A HA 0.779 5.100 4.320 0.002 0.000 0.297 94 A C -1.311 176.159 177.584 -0.190 0.000 1.061 94 A CA -0.654 51.241 52.037 -0.237 0.000 0.690 94 A CB 2.195 21.015 19.000 -0.300 0.000 1.287 94 A HN 0.317 nan 8.150 nan 0.000 0.402 95 I N 0.415 120.978 120.570 -0.013 0.000 2.769 95 I HA 0.697 4.868 4.170 0.002 0.000 0.298 95 I C -1.148 175.036 176.117 0.112 0.000 1.128 95 I CA -0.439 60.885 61.300 0.040 0.000 1.031 95 I CB 2.022 40.020 38.000 -0.004 0.000 1.235 95 I HN 0.813 nan 8.210 nan 0.000 0.423 96 Q N 4.959 124.831 119.800 0.120 0.000 2.295 96 Q HA 0.259 4.600 4.340 0.002 0.000 0.268 96 Q C -1.866 174.165 176.000 0.052 0.000 1.010 96 Q CA -0.740 55.109 55.803 0.077 0.000 0.856 96 Q CB 2.029 30.797 28.738 0.051 0.000 1.349 96 Q HN 0.563 nan 8.270 nan 0.000 0.412 97 D N 3.687 124.104 120.400 0.028 0.000 2.483 97 D HA 0.119 4.760 4.640 0.002 0.000 0.220 97 D C -1.021 175.321 176.300 0.069 0.000 1.173 97 D CA 0.148 54.161 54.000 0.023 0.000 0.964 97 D CB -0.067 40.724 40.800 -0.015 0.000 1.046 97 D HN 0.315 nan 8.370 nan 0.000 0.517 98 F N 3.040 122.939 119.950 -0.086 0.000 2.423 98 F HA 0.152 4.681 4.527 0.002 0.000 0.356 98 F C 0.599 176.366 175.800 -0.055 0.000 1.170 98 F CA -0.822 57.124 58.000 -0.090 0.000 1.163 98 F CB 0.186 39.120 39.000 -0.110 0.000 1.318 98 F HN -0.123 nan 8.300 nan 0.000 0.569 99 K N 8.425 128.641 120.400 -0.307 0.000 2.294 99 K HA 0.098 4.419 4.320 0.002 0.000 0.288 99 K C -1.664 174.584 176.600 -0.587 0.000 1.072 99 K CA -1.289 54.815 56.287 -0.304 0.000 0.960 99 K CB 0.484 32.907 32.500 -0.129 0.000 1.043 99 K HN 0.384 nan 8.250 nan 0.000 0.455 100 P HA -0.134 nan 4.420 nan 0.000 0.221 100 P C 0.388 177.592 177.300 -0.160 0.000 1.150 100 P CA 1.057 63.736 63.100 -0.701 0.000 0.800 100 P CB 0.163 31.520 31.700 -0.571 0.000 0.787 101 F N 0.152 120.070 119.950 -0.054 0.000 2.692 101 F HA 0.132 4.660 4.527 0.002 0.000 0.303 101 F C 1.770 177.578 175.800 0.013 0.000 1.114 101 F CA 0.484 58.536 58.000 0.086 0.000 1.361 101 F CB -0.015 39.024 39.000 0.064 0.000 1.063 101 F HN -0.153 nan 8.300 nan 0.000 0.550 102 E N -0.681 119.548 120.200 0.049 0.000 2.526 102 E HA 0.178 4.529 4.350 0.002 0.000 0.208 102 E C 0.125 176.790 176.600 0.109 0.000 0.997 102 E CA 0.239 56.661 56.400 0.036 0.000 0.961 102 E CB 0.160 29.876 29.700 0.026 0.000 1.030 102 E HN 0.326 nan 8.360 nan 0.000 0.483 103 N N 0.957 119.693 118.700 0.059 0.000 2.610 103 N HA 0.203 4.944 4.740 0.002 0.000 0.307 103 N C -0.535 175.195 175.510 0.366 0.000 1.813 103 N CA 0.001 53.183 53.050 0.219 0.000 0.901 103 N CB 1.347 39.870 38.487 0.059 0.000 1.354 103 N HN -0.013 nan 8.380 nan 0.000 0.491 104 L N 0.843 122.188 121.223 0.203 0.000 2.326 104 L HA 0.453 4.794 4.340 0.002 0.000 0.278 104 L C 0.552 177.420 176.870 -0.002 0.000 1.092 104 L CA -0.179 54.710 54.840 0.081 0.000 0.810 104 L CB 1.007 43.044 42.059 -0.035 0.000 1.153 104 L HN 0.012 nan 8.230 nan 0.000 0.439 105 R N 3.018 123.482 120.500 -0.059 0.000 2.518 105 R HA 0.445 4.786 4.340 0.002 0.000 0.287 105 R C -1.581 174.628 176.300 -0.151 0.000 1.135 105 R CA -0.714 55.257 56.100 -0.215 0.000 0.967 105 R CB 1.122 31.164 30.300 -0.430 0.000 1.212 105 R HN 0.399 nan 8.270 nan 0.000 0.422 106 L N 3.230 124.354 121.223 -0.165 0.000 2.468 106 L HA 0.415 4.756 4.340 0.002 0.000 0.254 106 L C 0.749 177.570 176.870 -0.080 0.000 1.171 106 L CA -0.234 54.542 54.840 -0.106 0.000 0.809 106 L CB 0.536 42.535 42.059 -0.100 0.000 1.155 106 L HN 0.490 nan 8.230 nan 0.000 0.473 107 M N 0.988 120.566 119.600 -0.037 0.000 2.240 107 M HA 0.274 4.755 4.480 0.002 0.000 0.333 107 M C 0.306 176.599 176.300 -0.011 0.000 1.110 107 M CA -0.402 54.888 55.300 -0.017 0.000 1.173 107 M CB 0.156 32.763 32.600 0.011 0.000 1.458 107 M HN 0.681 nan 8.290 nan 0.000 0.458 108 A N 3.678 126.492 122.820 -0.011 0.000 2.531 108 A HA 0.333 4.654 4.320 0.002 0.000 0.236 108 A C -2.142 175.467 177.584 0.041 0.000 1.062 108 A CA -0.771 51.263 52.037 -0.004 0.000 0.760 108 A CB -1.151 17.850 19.000 0.002 0.000 0.995 108 A HN 0.493 nan 8.150 nan 0.000 0.501 109 P HA 0.259 nan 4.420 nan 0.000 0.268 109 P C -0.324 177.058 177.300 0.137 0.000 1.208 109 P CA 0.334 63.508 63.100 0.123 0.000 0.777 109 P CB 0.312 32.040 31.700 0.047 0.000 0.875 110 I N -3.292 117.393 120.570 0.191 0.000 3.108 110 I HA 0.580 4.751 4.170 0.002 0.000 0.312 110 I C -0.392 175.847 176.117 0.204 0.000 1.095 110 I CA -1.205 60.195 61.300 0.167 0.000 1.000 110 I CB 1.840 39.916 38.000 0.125 0.000 1.229 110 I HN 0.320 nan 8.210 nan 0.000 0.454 111 S N 0.758 116.555 115.700 0.163 0.000 3.628 111 S HA -0.148 4.323 4.470 0.002 0.000 0.373 111 S C -0.215 174.502 174.600 0.193 0.000 0.968 111 S CA -0.067 58.223 58.200 0.150 0.000 1.215 111 S CB -2.443 60.830 63.200 0.122 0.000 0.912 111 S HN 0.536 nan 8.310 nan 0.000 0.495 112 L N 1.828 123.189 121.223 0.231 0.000 2.453 112 L HA 0.383 4.724 4.340 0.002 0.000 0.272 112 L C 0.719 177.702 176.870 0.188 0.000 1.182 112 L CA 1.306 56.316 54.840 0.283 0.000 0.858 112 L CB 0.379 42.630 42.059 0.319 0.000 1.120 112 L HN 0.684 nan 8.230 nan 0.000 0.474 113 Q N 1.528 121.416 119.800 0.146 0.000 2.472 113 Q HA 0.556 4.897 4.340 0.002 0.000 0.281 113 Q C -1.669 174.328 176.000 -0.004 0.000 0.997 113 Q CA -1.065 54.782 55.803 0.072 0.000 0.828 113 Q CB 1.525 30.295 28.738 0.054 0.000 1.443 113 Q HN 0.168 nan 8.270 nan 0.000 0.390 114 V N 2.629 122.519 119.914 -0.039 0.000 2.439 114 V HA 0.044 4.165 4.120 0.002 0.000 0.271 114 V C 1.004 177.051 176.094 -0.079 0.000 1.040 114 V CA -0.124 62.103 62.300 -0.121 0.000 1.002 114 V CB 0.860 32.622 31.823 -0.102 0.000 1.000 114 V HN 0.803 nan 8.190 nan 0.000 0.477 115 V N 3.606 123.461 119.914 -0.099 0.000 2.379 115 V HA 0.016 4.137 4.120 0.002 0.000 0.243 115 V C 0.582 176.681 176.094 0.009 0.000 1.035 115 V CA 1.332 63.592 62.300 -0.067 0.000 1.035 115 V CB -0.429 31.322 31.823 -0.120 0.000 0.673 115 V HN 1.002 nan 8.190 nan 0.000 0.457 116 H N -0.951 118.039 119.070 -0.135 0.000 3.083 116 H HA 0.548 5.105 4.556 0.002 0.000 0.339 116 H C -1.135 174.137 175.328 -0.093 0.000 1.020 116 H CA -0.734 55.253 56.048 -0.102 0.000 1.360 116 H CB 1.571 31.266 29.762 -0.111 0.000 1.811 116 H HN -0.003 nan 8.280 nan 0.000 0.493 117 V N 2.672 122.280 119.914 -0.509 0.000 2.617 117 V HA 0.586 4.707 4.120 0.002 0.000 0.298 117 V C 0.310 176.123 176.094 -0.467 0.000 1.048 117 V CA -0.694 61.401 62.300 -0.342 0.000 0.964 117 V CB 1.777 33.529 31.823 -0.119 0.000 1.004 117 V HN 0.825 nan 8.190 nan 0.000 0.466 118 E N 0.950 121.050 120.200 -0.166 0.000 2.476 118 E HA 0.352 4.703 4.350 0.002 0.000 0.246 118 E C 0.716 177.346 176.600 0.049 0.000 0.872 118 E CA 0.060 56.423 56.400 -0.062 0.000 0.867 118 E CB 1.853 31.560 29.700 0.012 0.000 1.533 118 E HN 0.832 nan 8.360 nan 0.000 0.399 119 T N -2.179 112.434 114.554 0.098 0.000 3.014 119 T HA -0.018 4.333 4.350 0.002 0.000 0.263 119 T C 0.996 175.972 174.700 0.459 0.000 1.078 119 T CA 1.042 63.278 62.100 0.227 0.000 1.135 119 T CB -0.089 68.892 68.868 0.189 0.000 0.895 119 T HN 0.313 nan 8.240 nan 0.000 0.480 120 H N 0.171 119.273 119.070 0.054 0.000 3.058 120 H HA 0.552 5.109 4.556 0.002 0.000 0.266 120 H C 0.281 175.631 175.328 0.036 0.000 1.135 120 H CA -0.593 55.487 56.048 0.054 0.000 1.174 120 H CB 0.666 30.456 29.762 0.047 0.000 1.581 120 H HN 0.326 nan 8.280 nan 0.000 0.553 121 R N -0.478 120.110 120.500 0.146 0.000 2.808 121 R HA 0.658 4.999 4.340 0.002 0.000 0.272 121 R C -1.322 174.989 176.300 0.018 0.000 0.995 121 R CA -0.681 55.461 56.100 0.070 0.000 0.917 121 R CB 2.743 33.084 30.300 0.068 0.000 1.217 121 R HN 0.097 nan 8.270 nan 0.000 0.471 122 C N 1.606 120.878 119.300 -0.046 0.000 2.832 122 C HA 0.386 4.847 4.460 0.002 0.000 0.383 122 C C -1.479 173.393 174.990 -0.196 0.000 1.046 122 C CA -0.770 58.148 59.018 -0.166 0.000 1.242 122 C CB 1.245 28.789 27.740 -0.327 0.000 1.693 122 C HN 0.846 nan 8.230 nan 0.000 0.497 123 N N 4.874 123.477 118.700 -0.162 0.000 2.439 123 N HA 0.635 5.376 4.740 0.002 0.000 0.249 123 N C -0.880 174.502 175.510 -0.214 0.000 1.003 123 N CA -0.040 52.925 53.050 -0.142 0.000 0.942 123 N CB 0.424 38.833 38.487 -0.130 0.000 1.115 123 N HN 0.686 nan 8.380 nan 0.000 0.505 124 I N 1.340 121.767 120.570 -0.239 0.000 2.562 124 I HA 0.413 4.584 4.170 0.002 0.000 0.301 124 I C 0.139 176.198 176.117 -0.097 0.000 1.003 124 I CA -0.597 60.557 61.300 -0.244 0.000 1.127 124 I CB 1.837 39.523 38.000 -0.524 0.000 1.304 124 I HN 0.551 nan 8.210 nan 0.000 0.446 125 S N 3.437 119.105 115.700 -0.054 0.000 2.595 125 S HA 0.806 5.277 4.470 0.002 0.000 0.281 125 S C -1.428 173.205 174.600 0.056 0.000 1.117 125 S CA -0.752 57.318 58.200 -0.216 0.000 0.873 125 S CB 1.853 64.930 63.200 -0.205 0.000 1.108 125 S HN 0.727 nan 8.310 nan 0.000 0.477 126 W N 0.040 121.372 121.300 0.054 0.000 3.018 126 W HA 0.855 5.516 4.660 0.002 0.000 0.352 126 W C -1.182 175.373 176.519 0.058 0.000 1.230 126 W CA -0.789 56.597 57.345 0.069 0.000 1.162 126 W CB 0.693 30.211 29.460 0.098 0.000 1.483 126 W HN 0.869 nan 8.180 nan 0.000 0.584 127 E N 1.680 122.114 120.200 0.391 0.000 2.266 127 E HA 0.475 4.826 4.350 0.002 0.000 0.268 127 E C -0.402 176.424 176.600 0.377 0.000 0.879 127 E CA -1.016 55.558 56.400 0.290 0.000 0.762 127 E CB 1.973 31.775 29.700 0.170 0.000 1.199 127 E HN 0.573 nan 8.360 nan 0.000 0.422 128 I N 0.545 121.337 120.570 0.370 0.000 2.662 128 I HA 0.269 4.440 4.170 0.002 0.000 0.291 128 I C 0.574 176.809 176.117 0.196 0.000 1.046 128 I CA -0.321 61.165 61.300 0.311 0.000 1.361 128 I CB 1.683 39.879 38.000 0.326 0.000 1.429 128 I HN 0.388 nan 8.210 nan 0.000 0.558 129 S N 2.354 118.143 115.700 0.149 0.000 2.431 129 S HA 0.094 4.565 4.470 0.002 0.000 0.210 129 S C 0.948 175.596 174.600 0.081 0.000 1.013 129 S CA 0.417 58.681 58.200 0.105 0.000 0.920 129 S CB 0.048 63.300 63.200 0.085 0.000 0.882 129 S HN 0.817 nan 8.310 nan 0.000 0.567 130 Q N 0.959 120.798 119.800 0.064 0.000 2.773 130 Q HA 0.580 4.922 4.340 0.002 0.000 0.373 130 Q C -1.110 174.917 176.000 0.046 0.000 0.940 130 Q CA -0.396 55.432 55.803 0.042 0.000 1.015 130 Q CB 1.384 30.133 28.738 0.017 0.000 1.349 130 Q HN 0.494 nan 8.270 nan 0.000 0.413 131 A N 0.592 123.469 122.820 0.094 0.000 2.310 131 A HA 0.538 4.859 4.320 0.002 0.000 0.299 131 A C 0.107 177.714 177.584 0.040 0.000 1.147 131 A CA -0.392 51.744 52.037 0.165 0.000 0.818 131 A CB 1.317 20.478 19.000 0.269 0.000 1.096 131 A HN 0.350 nan 8.150 nan 0.000 0.495 132 S N 0.376 115.969 115.700 -0.178 0.000 2.572 132 S HA 0.097 4.568 4.470 0.002 0.000 0.279 132 S C 1.494 175.932 174.600 -0.270 0.000 1.341 132 S CA -0.067 57.943 58.200 -0.317 0.000 1.043 132 S CB 0.116 62.990 63.200 -0.544 0.000 0.887 132 S HN 0.867 nan 8.310 nan 0.000 0.516 133 H N 3.753 122.649 119.070 -0.290 0.000 2.561 133 H HA -0.059 4.497 4.556 0.002 0.000 0.278 133 H C 0.819 176.032 175.328 -0.191 0.000 1.014 133 H CA 1.062 56.979 56.048 -0.218 0.000 1.211 133 H CB -0.490 29.128 29.762 -0.241 0.000 1.365 133 H HN 0.752 nan 8.280 nan 0.000 0.594 134 Y N 0.355 120.258 120.300 -0.661 0.000 2.439 134 Y HA -0.046 4.505 4.550 0.002 0.000 0.292 134 Y C 1.719 177.534 175.900 -0.141 0.000 1.130 134 Y CA 0.329 58.135 58.100 -0.489 0.000 1.254 134 Y CB -0.390 37.758 38.460 -0.521 0.000 1.000 134 Y HN 0.092 nan 8.280 nan 0.000 0.554 135 F N -0.530 119.499 119.950 0.133 0.000 2.259 135 F HA -0.046 4.482 4.527 0.002 0.000 0.298 135 F C 1.770 177.548 175.800 -0.037 0.000 1.088 135 F CA 0.833 58.896 58.000 0.106 0.000 1.358 135 F CB -0.766 38.272 39.000 0.063 0.000 1.040 135 F HN 0.055 nan 8.300 nan 0.000 0.505 136 E N 0.121 120.386 120.200 0.109 0.000 3.229 136 E HA -0.391 3.960 4.350 0.002 0.000 0.354 136 E C 1.139 177.666 176.600 -0.122 0.000 1.487 136 E CA 1.691 58.056 56.400 -0.058 0.000 1.617 136 E CB -1.132 28.457 29.700 -0.185 0.000 1.768 136 E HN 0.288 nan 8.360 nan 0.000 0.497 137 R N 0.086 120.370 120.500 -0.360 0.000 2.388 137 R HA 0.104 4.445 4.340 0.002 0.000 0.247 137 R C 0.334 176.527 176.300 -0.177 0.000 0.931 137 R CA 0.079 56.057 56.100 -0.202 0.000 1.082 137 R CB 0.040 30.274 30.300 -0.110 0.000 1.135 137 R HN 0.267 nan 8.270 nan 0.000 0.525 138 H N 0.593 119.696 119.070 0.054 0.000 2.820 138 H HA 0.167 4.724 4.556 0.002 0.000 0.291 138 H C 0.153 175.406 175.328 -0.125 0.000 1.412 138 H CA 0.161 56.200 56.048 -0.016 0.000 1.176 138 H CB -0.417 29.347 29.762 0.002 0.000 1.467 138 H HN 0.063 nan 8.280 nan 0.000 0.517 139 L N 0.022 121.201 121.223 -0.073 0.000 2.335 139 L HA 0.491 4.832 4.340 0.002 0.000 0.268 139 L C 0.406 177.135 176.870 -0.234 0.000 1.016 139 L CA -0.780 53.904 54.840 -0.260 0.000 0.805 139 L CB 1.758 43.626 42.059 -0.318 0.000 1.311 139 L HN 0.142 nan 8.230 nan 0.000 0.456 140 E N 0.106 120.051 120.200 -0.426 0.000 2.311 140 E HA 0.455 4.806 4.350 0.002 0.000 0.281 140 E C -1.900 174.568 176.600 -0.220 0.000 0.905 140 E CA -0.436 55.846 56.400 -0.197 0.000 0.778 140 E CB 1.741 31.343 29.700 -0.162 0.000 1.240 140 E HN 0.256 nan 8.360 nan 0.000 0.410 141 F N 1.440 121.510 119.950 0.199 0.000 2.575 141 F HA 0.554 5.082 4.527 0.002 0.000 0.330 141 F C 0.179 176.055 175.800 0.128 0.000 1.056 141 F CA -0.668 57.448 58.000 0.193 0.000 0.964 141 F CB 1.954 41.048 39.000 0.157 0.000 1.258 141 F HN 0.320 nan 8.300 nan 0.000 0.484 142 E N 0.616 120.884 120.200 0.113 0.000 2.321 142 E HA 0.753 5.104 4.350 0.002 0.000 0.278 142 E C -1.733 174.838 176.600 -0.048 0.000 0.902 142 E CA -0.720 55.594 56.400 -0.143 0.000 0.758 142 E CB 2.215 31.459 29.700 -0.761 0.000 1.213 142 E HN 0.765 nan 8.360 nan 0.000 0.426 143 A N 3.101 125.960 122.820 0.065 0.000 2.527 143 A HA 0.923 5.244 4.320 0.002 0.000 0.293 143 A C -1.278 176.291 177.584 -0.025 0.000 1.117 143 A CA -0.874 51.171 52.037 0.014 0.000 0.723 143 A CB 1.460 20.430 19.000 -0.050 0.000 1.313 143 A HN 0.670 nan 8.150 nan 0.000 0.411 144 R N -0.569 119.756 120.500 -0.292 0.000 2.740 144 R HA 0.813 5.154 4.340 0.002 0.000 0.273 144 R C -1.371 174.911 176.300 -0.031 0.000 0.998 144 R CA -0.557 55.441 56.100 -0.170 0.000 0.900 144 R CB 1.688 31.792 30.300 -0.326 0.000 1.223 144 R HN 0.408 nan 8.270 nan 0.000 0.466 145 T N 2.112 116.725 114.554 0.099 0.000 2.841 145 T HA 0.341 4.692 4.350 0.002 0.000 0.285 145 T C -1.323 173.374 174.700 -0.005 0.000 0.991 145 T CA -0.639 61.571 62.100 0.183 0.000 0.966 145 T CB 1.206 70.203 68.868 0.216 0.000 0.962 145 T HN 0.416 nan 8.240 nan 0.000 0.438 146 L N 5.056 126.171 121.223 -0.179 0.000 2.259 146 L HA 0.567 4.908 4.340 0.002 0.000 0.288 146 L C 0.348 177.135 176.870 -0.139 0.000 1.051 146 L CA 0.049 54.598 54.840 -0.485 0.000 0.824 146 L CB 0.273 41.591 42.059 -1.234 0.000 1.206 146 L HN 0.700 nan 8.230 nan 0.000 0.429 147 S N 4.066 119.746 115.700 -0.033 0.000 2.638 147 S HA 0.648 5.119 4.470 0.002 0.000 0.298 147 S C -1.873 172.607 174.600 -0.200 0.000 1.111 147 S CA -1.243 56.929 58.200 -0.045 0.000 1.027 147 S CB 1.375 64.721 63.200 0.242 0.000 1.064 147 S HN 0.483 nan 8.310 nan 0.000 0.525 148 P HA -0.068 nan 4.420 nan 0.000 0.217 148 P C 1.220 178.317 177.300 -0.338 0.000 1.158 148 P CA 1.927 64.831 63.100 -0.326 0.000 0.887 148 P CB -0.316 31.195 31.700 -0.315 0.000 0.792 149 G N -2.804 105.696 108.800 -0.500 0.000 3.314 149 G HA2 0.069 4.030 3.960 0.002 0.000 0.238 149 G HA3 0.069 4.030 3.960 0.002 0.000 0.238 149 G C -0.216 174.272 174.900 -0.687 0.000 1.184 149 G CA 0.034 44.781 45.100 -0.587 0.000 0.806 149 G HN 0.376 nan 8.290 nan 0.000 0.536 150 H N -1.331 117.652 119.070 -0.146 0.000 2.907 150 H HA 0.615 5.172 4.556 0.002 0.000 0.361 150 H C -0.090 175.117 175.328 -0.201 0.000 1.194 150 H CA -0.707 55.256 56.048 -0.143 0.000 1.152 150 H CB 1.725 31.413 29.762 -0.124 0.000 1.867 150 H HN 0.101 nan 8.280 nan 0.000 0.561 151 T N -2.867 111.672 114.554 -0.026 0.000 2.937 151 T HA 0.112 4.463 4.350 0.002 0.000 0.283 151 T C 0.475 175.102 174.700 -0.122 0.000 1.012 151 T CA -0.923 61.106 62.100 -0.119 0.000 0.997 151 T CB 0.855 69.712 68.868 -0.017 0.000 1.136 151 T HN 0.669 nan 8.240 nan 0.000 0.551 152 W N 0.436 121.694 121.300 -0.070 0.000 2.374 152 W HA 0.026 4.687 4.660 0.002 0.000 0.288 152 W C 2.159 178.602 176.519 -0.126 0.000 1.218 152 W CA 0.728 57.990 57.345 -0.138 0.000 1.245 152 W CB -0.322 29.017 29.460 -0.202 0.000 1.126 152 W HN 0.734 nan 8.180 nan 0.000 0.545 153 E N 0.218 120.503 120.200 0.141 0.000 2.208 153 E HA -0.147 4.204 4.350 0.002 0.000 0.193 153 E C 1.740 178.361 176.600 0.034 0.000 0.988 153 E CA 1.286 57.732 56.400 0.078 0.000 0.828 153 E CB -0.429 29.311 29.700 0.066 0.000 0.763 153 E HN 0.391 nan 8.360 nan 0.000 0.478 154 E N 0.808 121.014 120.200 0.011 0.000 2.107 154 E HA 0.043 4.394 4.350 0.002 0.000 0.191 154 E C 0.629 177.189 176.600 -0.066 0.000 0.982 154 E CA 0.542 56.922 56.400 -0.034 0.000 0.809 154 E CB -0.111 29.556 29.700 -0.054 0.000 0.756 154 E HN 0.136 nan 8.360 nan 0.000 0.459 155 A N 3.307 126.095 122.820 -0.054 0.000 2.546 155 A HA 0.140 4.461 4.320 0.002 0.000 0.243 155 A C -2.183 175.384 177.584 -0.028 0.000 1.063 155 A CA -1.015 50.987 52.037 -0.057 0.000 0.757 155 A CB -0.305 18.675 19.000 -0.033 0.000 0.991 155 A HN -0.074 nan 8.150 nan 0.000 0.503 156 P HA 0.291 nan 4.420 nan 0.000 0.275 156 P C -0.784 176.524 177.300 0.014 0.000 1.228 156 P CA -0.172 62.925 63.100 -0.006 0.000 0.786 156 P CB 0.448 32.145 31.700 -0.004 0.000 0.927 157 L N 3.150 124.385 121.223 0.020 0.000 2.315 157 L HA 0.237 4.578 4.340 0.002 0.000 0.283 157 L C 0.247 177.137 176.870 0.033 0.000 1.089 157 L CA -0.448 54.411 54.840 0.031 0.000 0.833 157 L CB -0.336 41.720 42.059 -0.005 0.000 1.170 157 L HN 0.193 nan 8.230 nan 0.000 0.442 158 L N 3.823 125.082 121.223 0.059 0.000 2.313 158 L HA 0.238 4.579 4.340 0.002 0.000 0.282 158 L C 0.401 177.317 176.870 0.077 0.000 1.092 158 L CA -0.071 54.817 54.840 0.080 0.000 0.831 158 L CB 0.517 42.654 42.059 0.129 0.000 1.159 158 L HN 0.542 nan 8.230 nan 0.000 0.442 159 T N 4.974 119.572 114.554 0.074 0.000 2.727 159 T HA 0.391 4.742 4.350 0.002 0.000 0.298 159 T C 0.176 174.946 174.700 0.118 0.000 0.942 159 T CA -0.341 61.813 62.100 0.090 0.000 0.997 159 T CB 0.343 69.260 68.868 0.082 0.000 0.917 159 T HN 0.328 nan 8.240 nan 0.000 0.487 160 L N 4.236 125.561 121.223 0.171 0.000 2.302 160 L HA 0.317 4.658 4.340 0.002 0.000 0.285 160 L C 1.235 178.225 176.870 0.201 0.000 1.090 160 L CA -0.323 54.628 54.840 0.185 0.000 0.866 160 L CB 0.489 42.709 42.059 0.267 0.000 1.244 160 L HN 0.534 nan 8.230 nan 0.000 0.435 161 K N 3.702 124.178 120.400 0.128 0.000 2.790 161 K HA 0.059 4.380 4.320 0.002 0.000 0.229 161 K C 0.019 176.674 176.600 0.091 0.000 1.040 161 K CA -0.019 56.329 56.287 0.103 0.000 1.211 161 K CB 0.082 32.625 32.500 0.072 0.000 1.002 161 K HN 0.543 nan 8.250 nan 0.000 0.479 162 Q N -0.920 118.957 119.800 0.130 0.000 2.737 162 Q HA 0.168 4.509 4.340 0.002 0.000 0.307 162 Q C -1.319 174.817 176.000 0.227 0.000 0.905 162 Q CA -0.967 54.909 55.803 0.122 0.000 0.753 162 Q CB 0.614 29.395 28.738 0.072 0.000 1.463 162 Q HN -0.131 nan 8.270 nan 0.000 0.455 163 K N 1.155 121.680 120.400 0.209 0.000 2.142 163 K HA 0.146 4.467 4.320 0.002 0.000 0.250 163 K C -0.769 175.964 176.600 0.222 0.000 1.148 163 K CA 0.165 56.683 56.287 0.385 0.000 1.040 163 K CB 0.208 32.864 32.500 0.260 0.000 1.569 163 K HN 0.513 nan 8.250 nan 0.000 0.361 164 Q N 2.716 122.584 119.800 0.113 0.000 2.341 164 Q HA 0.119 4.460 4.340 0.002 0.000 0.268 164 Q C -0.766 174.878 176.000 -0.594 0.000 1.013 164 Q CA -0.284 55.331 55.803 -0.314 0.000 0.798 164 Q CB 1.318 29.770 28.738 -0.476 0.000 1.253 164 Q HN 0.489 nan 8.270 nan 0.000 0.457 165 E N 5.098 124.882 120.200 -0.693 0.000 2.349 165 E HA 0.115 4.466 4.350 0.002 0.000 0.201 165 E C -1.023 174.589 176.600 -1.646 0.000 1.087 165 E CA -0.100 55.541 56.400 -1.266 0.000 1.128 165 E CB 0.431 29.703 29.700 -0.714 0.000 1.188 165 E HN 0.449 nan 8.360 nan 0.000 0.445 166 W N -0.106 120.457 121.300 -1.228 0.000 3.137 166 W HA 0.617 5.278 4.660 0.002 0.000 0.324 166 W C -1.804 174.491 176.519 -0.373 0.000 1.253 166 W CA -1.092 55.717 57.345 -0.893 0.000 1.183 166 W CB 0.581 29.742 29.460 -0.498 0.000 1.424 166 W HN -0.197 nan 8.180 nan 0.000 0.566 167 I N 2.321 123.018 120.570 0.212 0.000 2.571 167 I HA 0.383 4.554 4.170 0.002 0.000 0.289 167 I C -1.206 175.065 176.117 0.257 0.000 1.115 167 I CA -0.349 61.104 61.300 0.255 0.000 1.045 167 I CB 1.712 39.892 38.000 0.301 0.000 1.238 167 I HN 0.645 nan 8.210 nan 0.000 0.424 168 C N 8.656 128.159 119.300 0.339 0.000 2.192 168 C HA 0.465 4.926 4.460 0.002 0.000 0.337 168 C C 0.169 175.213 174.990 0.090 0.000 1.103 168 C CA -0.656 58.459 59.018 0.163 0.000 1.581 168 C CB -1.310 26.540 27.740 0.183 0.000 2.070 168 C HN 0.599 nan 8.230 nan 0.000 0.485 169 L N 6.721 127.947 121.223 0.006 0.000 2.410 169 L HA 0.355 4.696 4.340 0.002 0.000 0.273 169 L C 0.541 177.420 176.870 0.015 0.000 1.144 169 L CA 0.629 55.472 54.840 0.005 0.000 0.863 169 L CB 0.287 42.315 42.059 -0.050 0.000 1.140 169 L HN 0.580 nan 8.230 nan 0.000 0.463 170 E N 1.427 121.649 120.200 0.036 0.000 2.263 170 E HA 0.379 4.730 4.350 0.002 0.000 0.264 170 E C -0.138 176.486 176.600 0.041 0.000 0.923 170 E CA -0.601 55.830 56.400 0.051 0.000 0.802 170 E CB 1.883 31.621 29.700 0.062 0.000 1.228 170 E HN 0.589 nan 8.360 nan 0.000 0.417 171 T N 0.308 114.897 114.554 0.059 0.000 4.047 171 T HA -0.152 4.199 4.350 0.002 0.000 0.362 171 T C -0.142 174.558 174.700 -0.001 0.000 0.757 171 T CA 0.374 62.494 62.100 0.032 0.000 1.975 171 T CB -1.809 67.078 68.868 0.032 0.000 1.820 171 T HN 0.317 nan 8.240 nan 0.000 0.851 172 L N 0.700 121.917 121.223 -0.010 0.000 2.331 172 L HA 0.514 4.855 4.340 0.002 0.000 0.275 172 L C 0.984 177.839 176.870 -0.025 0.000 1.022 172 L CA -0.925 53.915 54.840 0.000 0.000 0.812 172 L CB 1.555 43.576 42.059 -0.063 0.000 1.257 172 L HN 0.162 nan 8.230 nan 0.000 0.435 173 T N 2.777 117.391 114.554 0.099 0.000 2.851 173 T HA 0.191 4.542 4.350 0.002 0.000 0.298 173 T C -2.371 172.355 174.700 0.044 0.000 0.977 173 T CA -0.998 61.093 62.100 -0.016 0.000 1.126 173 T CB 0.724 69.593 68.868 0.001 0.000 0.916 173 T HN 0.293 nan 8.240 nan 0.000 0.529 174 P HA 0.038 nan 4.420 nan 0.000 0.265 174 P C 0.275 177.602 177.300 0.044 0.000 1.187 174 P CA 0.397 63.554 63.100 0.095 0.000 0.766 174 P CB 0.149 31.925 31.700 0.126 0.000 0.820 175 D N 0.250 120.677 120.400 0.044 0.000 2.686 175 D HA -0.146 4.495 4.640 0.002 0.000 0.235 175 D C -0.886 175.384 176.300 -0.051 0.000 1.160 175 D CA 1.220 55.219 54.000 -0.002 0.000 0.645 175 D CB -1.181 39.609 40.800 -0.016 0.000 1.039 175 D HN 0.240 nan 8.370 nan 0.000 0.423 176 T N 0.532 115.049 114.554 -0.062 0.000 2.887 176 T HA 0.458 4.809 4.350 0.002 0.000 0.288 176 T C -0.102 174.412 174.700 -0.309 0.000 1.021 176 T CA -0.730 61.236 62.100 -0.224 0.000 1.000 176 T CB 2.008 70.686 68.868 -0.316 0.000 1.034 176 T HN 0.103 nan 8.240 nan 0.000 0.467 177 Q N 1.262 120.808 119.800 -0.422 0.000 2.278 177 Q HA 0.499 4.840 4.340 0.002 0.000 0.257 177 Q C -1.589 174.041 176.000 -0.616 0.000 0.928 177 Q CA -0.438 55.128 55.803 -0.394 0.000 0.932 177 Q CB 0.636 29.220 28.738 -0.258 0.000 1.221 177 Q HN 0.634 nan 8.270 nan 0.000 0.434 178 Y N 0.785 120.757 120.300 -0.547 0.000 2.598 178 Y HA 0.453 5.004 4.550 0.002 0.000 0.340 178 Y C -0.169 175.514 175.900 -0.361 0.000 1.038 178 Y CA -0.872 56.901 58.100 -0.545 0.000 1.100 178 Y CB 2.017 39.981 38.460 -0.825 0.000 1.281 178 Y HN 0.499 nan 8.280 nan 0.000 0.488 179 E N 1.040 121.279 120.200 0.065 0.000 2.312 179 E HA 0.452 4.803 4.350 0.002 0.000 0.267 179 E C -1.934 174.973 176.600 0.511 0.000 0.894 179 E CA -0.889 55.669 56.400 0.264 0.000 0.773 179 E CB 3.119 32.936 29.700 0.196 0.000 1.241 179 E HN 0.397 nan 8.360 nan 0.000 0.432 180 F N 1.142 121.356 119.950 0.440 0.000 2.588 180 F HA 0.391 4.919 4.527 0.002 0.000 0.310 180 F C -1.168 174.777 175.800 0.243 0.000 1.082 180 F CA -0.257 57.964 58.000 0.368 0.000 0.929 180 F CB 2.005 41.217 39.000 0.354 0.000 1.254 180 F HN 0.337 nan 8.300 nan 0.000 0.455 181 Q N 3.256 122.606 119.800 -0.751 0.000 2.377 181 Q HA 0.742 5.083 4.340 0.002 0.000 0.279 181 Q C -2.020 173.578 176.000 -0.670 0.000 1.049 181 Q CA -0.922 54.514 55.803 -0.612 0.000 0.825 181 Q CB 3.205 31.506 28.738 -0.730 0.000 1.401 181 Q HN 0.666 nan 8.270 nan 0.000 0.404 182 V N 1.887 121.684 119.914 -0.195 0.000 3.147 182 V HA 0.848 4.969 4.120 0.002 0.000 0.306 182 V C -1.901 174.138 176.094 -0.091 0.000 1.209 182 V CA -0.420 61.764 62.300 -0.194 0.000 1.023 182 V CB 2.397 33.772 31.823 -0.746 0.000 1.059 182 V HN 0.891 nan 8.190 nan 0.000 0.435 183 R N 3.019 123.377 120.500 -0.237 0.000 2.716 183 R HA 0.879 5.220 4.340 0.002 0.000 0.271 183 R C -2.142 174.152 176.300 -0.011 0.000 1.028 183 R CA -0.750 55.195 56.100 -0.260 0.000 0.883 183 R CB 1.933 31.806 30.300 -0.711 0.000 1.250 183 R HN 0.566 nan 8.270 nan 0.000 0.465 184 V N -0.400 119.515 119.914 0.002 0.000 3.046 184 V HA 0.724 4.845 4.120 0.002 0.000 0.316 184 V C -0.618 175.311 176.094 -0.274 0.000 1.104 184 V CA -1.040 61.152 62.300 -0.179 0.000 1.006 184 V CB 1.940 33.556 31.823 -0.345 0.000 1.058 184 V HN 0.858 nan 8.190 nan 0.000 0.440 185 K N 2.246 122.285 120.400 -0.602 0.000 2.550 185 K HA 0.545 4.866 4.320 0.002 0.000 0.252 185 K C -3.079 173.103 176.600 -0.696 0.000 0.943 185 K CA -1.491 54.313 56.287 -0.805 0.000 0.806 185 K CB 3.036 34.655 32.500 -1.469 0.000 1.289 185 K HN 0.538 nan 8.250 nan 0.000 0.435 186 P HA 0.091 nan 4.420 nan 0.000 0.276 186 P C 0.420 177.433 177.300 -0.478 0.000 1.252 186 P CA -0.450 62.224 63.100 -0.711 0.000 0.802 186 P CB 0.830 31.835 31.700 -1.157 0.000 1.035 187 L N -0.985 120.042 121.223 -0.326 0.000 2.240 187 L HA -0.003 4.338 4.340 0.002 0.000 0.211 187 L C 1.646 178.404 176.870 -0.186 0.000 1.106 187 L CA 1.057 55.760 54.840 -0.228 0.000 0.793 187 L CB -0.352 41.622 42.059 -0.142 0.000 0.927 187 L HN 0.535 nan 8.230 nan 0.000 0.446 188 Q N 0.349 120.065 119.800 -0.140 0.000 2.340 188 Q HA 0.410 4.752 4.340 0.002 0.000 0.249 188 Q C -0.255 175.710 176.000 -0.058 0.000 0.957 188 Q CA 0.509 56.283 55.803 -0.049 0.000 0.882 188 Q CB 1.169 29.972 28.738 0.108 0.000 1.235 188 Q HN 0.268 nan 8.270 nan 0.000 0.439 189 G N 2.427 111.192 108.800 -0.058 0.000 3.069 189 G HA2 -0.174 3.787 3.960 0.002 0.000 0.686 189 G HA3 -0.174 3.787 3.960 0.002 0.000 0.686 189 G C -0.141 174.649 174.900 -0.185 0.000 1.161 189 G CA -0.057 44.998 45.100 -0.074 0.000 0.804 189 G HN 0.795 nan 8.290 nan 0.000 0.608 190 E N 0.568 120.574 120.200 -0.323 0.000 2.285 190 E HA 0.121 4.472 4.350 0.002 0.000 0.194 190 E C 0.999 177.171 176.600 -0.714 0.000 0.997 190 E CA 0.839 56.878 56.400 -0.602 0.000 0.845 190 E CB -0.009 29.149 29.700 -0.902 0.000 0.782 190 E HN 0.493 nan 8.360 nan 0.000 0.491 191 F N 0.213 120.162 119.950 -0.002 0.000 2.698 191 F HA 0.250 4.778 4.527 0.002 0.000 0.304 191 F C 0.276 176.142 175.800 0.111 0.000 1.108 191 F CA -0.352 57.678 58.000 0.051 0.000 1.263 191 F CB 0.547 39.578 39.000 0.051 0.000 1.013 191 F HN -0.284 nan 8.300 nan 0.000 0.532 192 T N 1.607 116.213 114.554 0.087 0.000 2.916 192 T HA 0.360 4.711 4.350 0.002 0.000 0.303 192 T C 0.633 175.247 174.700 -0.143 0.000 1.025 192 T CA 0.311 62.398 62.100 -0.021 0.000 1.142 192 T CB 0.678 69.453 68.868 -0.155 0.000 0.947 192 T HN 0.276 nan 8.240 nan 0.000 0.544 193 T N -0.042 114.363 114.554 -0.248 0.000 2.888 193 T HA 0.543 4.894 4.350 0.002 0.000 0.288 193 T C -0.450 173.972 174.700 -0.463 0.000 1.063 193 T CA -1.169 60.723 62.100 -0.346 0.000 1.010 193 T CB 0.728 69.412 68.868 -0.306 0.000 1.214 193 T HN 0.594 nan 8.240 nan 0.000 0.533 194 W N 2.223 123.345 121.300 -0.297 0.000 2.170 194 W HA 0.383 5.044 4.660 0.002 0.000 0.342 194 W C 1.409 177.697 176.519 -0.384 0.000 1.294 194 W CA -0.208 56.920 57.345 -0.362 0.000 1.246 194 W CB 0.347 29.555 29.460 -0.420 0.000 1.156 194 W HN 0.904 nan 8.180 nan 0.000 0.572 195 S N 3.443 119.075 115.700 -0.113 0.000 2.596 195 S HA 0.331 4.802 4.470 0.002 0.000 0.260 195 S C -1.960 172.511 174.600 -0.215 0.000 1.336 195 S CA -1.352 56.746 58.200 -0.171 0.000 0.993 195 S CB 0.265 63.382 63.200 -0.139 0.000 0.923 195 S HN 0.245 nan 8.310 nan 0.000 0.567 196 P HA 0.088 nan 4.420 nan 0.000 0.271 196 P C -0.663 176.521 177.300 -0.195 0.000 1.238 196 P CA -0.420 62.580 63.100 -0.166 0.000 0.794 196 P CB 0.213 31.871 31.700 -0.071 0.000 0.959 197 W N 0.174 121.378 121.300 -0.160 0.000 2.150 197 W HA 0.170 4.831 4.660 0.001 0.000 0.341 197 W C 1.203 177.610 176.519 -0.186 0.000 1.276 197 W CA -0.095 57.118 57.345 -0.219 0.000 1.238 197 W CB 0.158 29.427 29.460 -0.318 0.000 1.128 197 W HN 0.298 nan 8.180 nan 0.000 0.581 198 S N 1.747 117.517 115.700 0.118 0.000 2.576 198 S HA 0.062 4.533 4.470 0.002 0.000 0.272 198 S C -0.051 174.555 174.600 0.009 0.000 1.352 198 S CA -0.741 57.485 58.200 0.043 0.000 1.021 198 S CB 0.450 63.665 63.200 0.024 0.000 0.887 198 S HN 0.540 nan 8.310 nan 0.000 0.542 199 Q N 2.067 121.883 119.800 0.026 0.000 2.330 199 Q HA 0.213 4.554 4.340 0.002 0.000 0.279 199 Q C -2.142 173.883 176.000 0.042 0.000 1.024 199 Q CA -1.289 54.526 55.803 0.020 0.000 0.900 199 Q CB -0.231 28.537 28.738 0.050 0.000 1.221 199 Q HN 0.545 nan 8.270 nan 0.000 0.396 200 P HA 0.064 nan 4.420 nan 0.000 0.281 200 P C -0.959 176.474 177.300 0.223 0.000 1.252 200 P CA -0.448 62.729 63.100 0.128 0.000 0.778 200 P CB 0.591 32.404 31.700 0.189 0.000 0.895 201 L N 3.647 125.059 121.223 0.315 0.000 2.313 201 L HA 0.495 4.836 4.340 0.002 0.000 0.282 201 L C -0.044 177.073 176.870 0.410 0.000 1.092 201 L CA -0.362 54.683 54.840 0.341 0.000 0.831 201 L CB 0.086 42.373 42.059 0.381 0.000 1.159 201 L HN 0.443 nan 8.230 nan 0.000 0.442 202 A N 6.077 129.079 122.820 0.303 0.000 2.320 202 A HA 0.624 4.945 4.320 0.002 0.000 0.287 202 A C -0.768 177.008 177.584 0.320 0.000 1.181 202 A CA -0.375 51.812 52.037 0.250 0.000 0.831 202 A CB -0.186 18.896 19.000 0.138 0.000 1.102 202 A HN 0.731 nan 8.150 nan 0.000 0.513 203 F N 0.519 120.550 119.950 0.134 0.000 2.613 203 F HA 0.810 5.338 4.527 0.002 0.000 0.314 203 F C -0.541 175.328 175.800 0.116 0.000 1.075 203 F CA -1.276 56.786 58.000 0.103 0.000 0.945 203 F CB 1.629 40.678 39.000 0.082 0.000 1.310 203 F HN 0.579 nan 8.300 nan 0.000 0.467 204 R N 1.805 122.386 120.500 0.135 0.000 2.437 204 R HA 0.530 4.871 4.340 0.002 0.000 0.310 204 R C -0.607 175.788 176.300 0.159 0.000 0.955 204 R CA -0.384 55.741 56.100 0.041 0.000 0.851 204 R CB 1.529 31.842 30.300 0.022 0.000 1.161 204 R HN 1.048 nan 8.270 nan 0.000 0.446 205 T N 0.932 115.582 114.554 0.160 0.000 2.766 205 T HA 0.248 4.599 4.350 0.002 0.000 0.295 205 T C 0.106 174.867 174.700 0.101 0.000 1.024 205 T CA -0.585 61.626 62.100 0.184 0.000 1.018 205 T CB 0.917 69.922 68.868 0.229 0.000 1.002 205 T HN 0.476 nan 8.240 nan 0.000 0.532 206 K N 1.007 121.459 120.400 0.087 0.000 2.118 206 K HA 0.415 4.736 4.320 0.002 0.000 0.264 206 K C 0.543 177.176 176.600 0.054 0.000 1.000 206 K CA -0.732 55.585 56.287 0.051 0.000 0.929 206 K CB 0.807 33.326 32.500 0.032 0.000 1.021 206 K HN 0.847 nan 8.250 nan 0.000 0.463 207 T N -0.879 113.682 114.554 0.012 0.000 2.913 207 T HA 0.343 4.694 4.350 0.002 0.000 0.297 207 T C 0.614 175.308 174.700 -0.011 0.000 1.029 207 T CA -1.007 61.088 62.100 -0.009 0.000 1.104 207 T CB 1.246 70.076 68.868 -0.063 0.000 0.964 207 T HN 0.602 nan 8.240 nan 0.000 0.532 208 G N 0.770 109.590 108.800 0.033 0.000 2.531 208 G HA2 0.585 4.546 3.960 0.002 0.000 0.313 208 G HA3 0.585 4.546 3.960 0.002 0.000 0.313 208 G C -0.894 174.023 174.900 0.028 0.000 1.238 208 G CA -0.840 44.329 45.100 0.114 0.000 0.994 208 G HN 0.836 nan 8.290 nan 0.000 0.493 209 H N 0.000 119.081 119.070 0.019 0.000 2.539 209 H HA 0.000 4.557 4.556 0.002 0.000 0.296 209 H CA 0.000 56.056 56.048 0.013 0.000 1.023 209 H CB 0.000 29.766 29.762 0.006 0.000 1.292 209 H HN 0.000 nan 8.280 nan 0.000 0.496