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 1fiw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGQDAAHG AWPWMVSLQX XRRYHVcGGS LLNSQWLLTA AHcFRTDWRI DATA SEQUENCE FXXGAKEVEP VKPPLQERYV EKIIIHEKYS ASSEANDIAL MKITPPVTCG DATA SEQUENCE HFIGPGCLPQ AGPPRXVPQT CWVAGWGFLQ ENARRTSPML QEARVDLIDL DATA SEQUENCE GLcNRWYNGR IRSTNVcAYP EGIDTcQGDS GGPLMDSYVX XXXVVGITSW DATA SEQUENCE GVXGcRAKRP GVYTSTWSYL NWIASKIGST AVHMIQLPT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.177 176.117 0.100 0.000 1.063 16 I CA 0.000 61.355 61.300 0.092 0.000 1.566 16 I CB 0.000 38.031 38.000 0.052 0.000 1.214 17 I N 4.958 125.589 120.570 0.100 0.000 2.359 17 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 17 I C 1.249 177.413 176.117 0.077 0.000 0.987 17 I CA 0.004 61.359 61.300 0.091 0.000 1.225 17 I CB 1.592 39.649 38.000 0.094 0.000 1.366 17 I HN 0.939 nan 8.210 nan 0.000 0.466 18 G N 4.102 112.939 108.800 0.061 0.000 2.160 18 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 18 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 18 G C 0.337 175.268 174.900 0.052 0.000 1.008 18 G CA 0.202 45.330 45.100 0.047 0.000 0.724 18 G HN 0.978 nan 8.290 nan 0.000 0.514 19 G N -1.500 107.339 108.800 0.065 0.000 2.890 19 G HA2 0.729 4.689 3.960 -0.000 0.000 0.189 19 G HA3 0.729 4.689 3.960 -0.000 0.000 0.189 19 G C -0.397 174.551 174.900 0.081 0.000 1.342 19 G CA -0.206 44.943 45.100 0.081 0.000 1.026 19 G HN 0.491 nan 8.290 nan 0.000 0.579 20 Q N -0.705 119.158 119.800 0.106 0.000 2.484 20 Q HA 0.422 4.762 4.340 -0.000 0.000 0.285 20 Q C -1.651 174.394 176.000 0.074 0.000 1.097 20 Q CA -0.789 55.070 55.803 0.093 0.000 0.802 20 Q CB 1.644 30.454 28.738 0.120 0.000 1.444 20 Q HN 0.364 nan 8.270 nan 0.000 0.429 21 D N 1.014 121.445 120.400 0.052 0.000 2.425 21 D HA 0.376 5.015 4.640 -0.000 0.000 0.247 21 D C -0.493 175.825 176.300 0.031 0.000 1.147 21 D CA 0.157 54.174 54.000 0.029 0.000 0.879 21 D CB 0.741 41.559 40.800 0.030 0.000 1.179 21 D HN 0.582 nan 8.370 nan 0.000 0.456 22 A N 1.875 124.699 122.820 0.007 0.000 2.386 22 A HA 0.565 4.885 4.320 -0.000 0.000 0.248 22 A C 0.306 177.868 177.584 -0.036 0.000 1.082 22 A CA -0.375 51.662 52.037 0.000 0.000 0.789 22 A CB 0.414 19.437 19.000 0.038 0.000 1.025 22 A HN 0.597 nan 8.150 nan 0.000 0.490 23 A N 0.990 123.753 122.820 -0.094 0.000 2.322 23 A HA 0.443 4.763 4.320 -0.000 0.000 0.269 23 A C 0.452 178.013 177.584 -0.038 0.000 1.094 23 A CA -0.404 51.598 52.037 -0.059 0.000 0.807 23 A CB -0.121 18.815 19.000 -0.107 0.000 1.047 23 A HN 0.955 nan 8.150 nan 0.000 0.487 24 H N 0.433 119.495 119.070 -0.013 0.000 3.034 24 H HA 0.195 4.751 4.556 -0.000 0.000 0.324 24 H C 1.501 176.897 175.328 0.114 0.000 1.015 24 H CA 2.050 58.137 56.048 0.066 0.000 1.429 24 H CB 0.393 30.208 29.762 0.089 0.000 1.429 24 H HN 1.295 nan 8.280 nan 0.000 0.585 25 G N 3.098 111.799 108.800 -0.164 0.000 2.205 25 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.261 25 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.261 25 G C 1.337 176.055 174.900 -0.305 0.000 0.980 25 G CA 0.536 45.580 45.100 -0.092 0.000 0.632 25 G HN 0.862 nan 8.290 nan 0.000 0.533 26 A N -0.729 121.829 122.820 -0.437 0.000 1.940 26 A HA 0.209 4.528 4.320 -0.000 0.000 0.219 26 A C 1.106 177.928 177.584 -1.271 0.000 1.176 26 A CA 1.732 53.230 52.037 -0.898 0.000 0.631 26 A CB -0.291 18.085 19.000 -1.039 0.000 0.814 26 A HN 1.029 nan 8.150 nan 0.000 0.446 27 W N -0.840 120.101 121.300 -0.599 0.000 2.237 27 W HA 0.367 5.027 4.660 -0.000 0.000 0.289 27 W C -2.131 173.851 176.519 -0.894 0.000 0.988 27 W CA -1.586 55.137 57.345 -1.038 0.000 1.671 27 W CB 0.929 29.853 29.460 -0.894 0.000 1.746 27 W HN 0.139 nan 8.180 nan 0.000 0.380 28 P HA -0.140 nan 4.420 nan 0.000 0.234 28 P C 0.696 178.052 177.300 0.093 0.000 1.167 28 P CA 1.114 64.159 63.100 -0.093 0.000 0.763 28 P CB -0.057 31.663 31.700 0.033 0.000 0.835 29 W N -2.353 119.070 121.300 0.205 0.000 3.290 29 W HA 0.345 5.005 4.660 -0.000 0.000 0.287 29 W C 0.498 177.148 176.519 0.218 0.000 1.288 29 W CA -0.612 56.860 57.345 0.212 0.000 1.725 29 W CB -0.995 28.576 29.460 0.185 0.000 1.103 29 W HN -0.317 nan 8.180 nan 0.000 0.670 30 M N 2.193 121.822 119.600 0.047 0.000 2.239 30 M HA 0.162 4.642 4.480 -0.000 0.000 0.348 30 M C -0.314 176.145 176.300 0.264 0.000 1.239 30 M CA -0.105 55.278 55.300 0.138 0.000 1.114 30 M CB 0.778 33.377 32.600 -0.001 0.000 1.641 30 M HN -0.160 nan 8.290 nan 0.000 0.453 31 V N 2.029 122.092 119.914 0.249 0.000 2.735 31 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 31 V C -0.038 176.126 176.094 0.118 0.000 1.061 31 V CA -0.950 61.360 62.300 0.016 0.000 0.913 31 V CB 2.019 33.734 31.823 -0.180 0.000 1.005 31 V HN 0.899 nan 8.190 nan 0.000 0.428 32 S N 4.210 119.832 115.700 -0.129 0.000 2.429 32 S HA 0.659 5.129 4.470 -0.000 0.000 0.302 32 S C -0.889 173.646 174.600 -0.108 0.000 1.115 32 S CA -0.476 57.650 58.200 -0.124 0.000 1.095 32 S CB 0.375 63.182 63.200 -0.655 0.000 0.987 32 S HN 0.464 nan 8.310 nan 0.000 0.474 33 L N 5.644 126.842 121.223 -0.042 0.000 2.257 33 L HA 0.504 4.844 4.340 -0.000 0.000 0.290 33 L C 0.520 177.483 176.870 0.155 0.000 1.044 33 L CA 0.465 55.328 54.840 0.038 0.000 0.810 33 L CB 1.167 43.190 42.059 -0.060 0.000 1.193 33 L HN 0.752 nan 8.230 nan 0.000 0.425 38 R N 0.966 121.182 120.500 -0.474 0.000 2.686 38 R HA 0.593 4.933 4.340 -0.000 0.000 0.286 38 R C -1.460 174.413 176.300 -0.712 0.000 0.969 38 R CA -0.957 54.905 56.100 -0.396 0.000 0.898 38 R CB 1.627 31.813 30.300 -0.190 0.000 1.183 38 R HN 0.473 nan 8.270 nan 0.000 0.456 39 Y N 0.116 120.385 120.300 -0.052 0.000 2.346 39 Y HA 0.211 4.761 4.550 -0.000 0.000 0.332 39 Y C -0.169 175.721 175.900 -0.017 0.000 0.985 39 Y CA -1.136 56.950 58.100 -0.023 0.000 1.112 39 Y CB 1.647 40.090 38.460 -0.028 0.000 1.170 39 Y HN 0.743 nan 8.280 nan 0.000 0.447 40 H N 1.974 121.067 119.070 0.038 0.000 3.070 40 H HA 0.186 4.742 4.556 -0.000 0.000 0.313 40 H C -0.134 175.259 175.328 0.109 0.000 0.997 40 H CA 0.598 56.650 56.048 0.006 0.000 1.438 40 H CB 0.806 30.509 29.762 -0.098 0.000 1.455 40 H HN 0.572 nan 8.280 nan 0.000 0.575 41 V N 3.637 123.240 119.914 -0.517 0.000 3.137 41 V HA 0.123 4.243 4.120 -0.000 0.000 0.236 41 V C 0.424 176.322 176.094 -0.328 0.000 1.260 41 V CA 0.517 62.676 62.300 -0.235 0.000 1.244 41 V CB 0.616 32.428 31.823 -0.019 0.000 1.016 41 V HN 0.768 nan 8.190 nan 0.000 0.477 42 c N -0.590 117.739 118.600 -0.452 0.000 3.171 42 c HA 0.815 5.384 4.570 -0.000 0.000 0.308 42 c C 0.617 174.674 174.090 -0.056 0.000 1.334 42 c CA -0.516 55.696 56.329 -0.195 0.000 1.473 42 c CB 1.270 43.651 42.510 -0.216 0.000 1.866 42 c HN 0.535 nan 8.230 nan 0.000 0.465 43 G N -0.182 108.696 108.800 0.130 0.000 2.521 43 G HA2 0.788 4.748 3.960 -0.000 0.000 0.323 43 G HA3 0.788 4.748 3.960 -0.000 0.000 0.323 43 G C -0.483 174.481 174.900 0.106 0.000 1.211 43 G CA 0.052 45.299 45.100 0.244 0.000 0.979 43 G HN 1.295 nan 8.290 nan 0.000 0.490 44 G N -1.503 107.388 108.800 0.153 0.000 2.660 44 G HA2 0.525 4.485 3.960 -0.000 0.000 0.290 44 G HA3 0.525 4.485 3.960 -0.000 0.000 0.290 44 G C -1.295 173.734 174.900 0.215 0.000 1.432 44 G CA -0.340 44.842 45.100 0.137 0.000 0.807 44 G HN 0.767 nan 8.290 nan 0.000 0.485 45 S N -0.327 115.517 115.700 0.240 0.000 2.519 45 S HA 0.458 4.928 4.470 -0.000 0.000 0.309 45 S C -0.477 174.314 174.600 0.319 0.000 1.100 45 S CA -0.493 57.909 58.200 0.337 0.000 1.059 45 S CB 1.610 64.981 63.200 0.286 0.000 1.008 45 S HN 0.672 nan 8.310 nan 0.000 0.478 46 L N 4.649 126.114 121.223 0.403 0.000 2.477 46 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 46 L C 0.448 177.473 176.870 0.258 0.000 1.157 46 L CA 0.597 55.658 54.840 0.369 0.000 0.889 46 L CB -0.107 42.208 42.059 0.427 0.000 1.158 46 L HN 0.779 nan 8.230 nan 0.000 0.473 47 L N 3.678 125.033 121.223 0.221 0.000 2.349 47 L HA 0.289 4.628 4.340 -0.000 0.000 0.200 47 L C 0.301 177.255 176.870 0.140 0.000 1.064 47 L CA 0.130 55.060 54.840 0.150 0.000 0.821 47 L CB -0.286 41.853 42.059 0.133 0.000 1.027 47 L HN 0.836 nan 8.230 nan 0.000 0.476 48 N N -2.561 116.245 118.700 0.177 0.000 3.449 48 N HA 0.004 4.744 4.740 -0.000 0.000 0.312 48 N C 0.380 175.953 175.510 0.105 0.000 1.582 48 N CA 0.036 53.166 53.050 0.133 0.000 0.850 48 N CB 0.194 38.759 38.487 0.130 0.000 1.822 48 N HN -0.153 nan 8.380 nan 0.000 0.577 49 S N -1.540 114.192 115.700 0.053 0.000 2.447 49 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 49 S C 0.745 175.310 174.600 -0.060 0.000 1.006 49 S CA 1.006 59.191 58.200 -0.024 0.000 0.957 49 S CB -0.546 62.635 63.200 -0.033 0.000 0.773 49 S HN 0.621 nan 8.310 nan 0.000 0.507 50 Q N -1.054 118.737 119.800 -0.015 0.000 2.189 50 Q HA 0.308 4.647 4.340 -0.000 0.000 0.223 50 Q C -1.197 174.610 176.000 -0.323 0.000 0.828 50 Q CA -0.199 55.493 55.803 -0.185 0.000 0.967 50 Q CB 0.542 29.126 28.738 -0.258 0.000 1.139 50 Q HN 0.617 nan 8.270 nan 0.000 0.497 51 W N 1.446 122.765 121.300 0.033 0.000 3.256 51 W HA 0.479 5.139 4.660 -0.000 0.000 0.324 51 W C -1.288 175.290 176.519 0.098 0.000 1.196 51 W CA -0.926 56.447 57.345 0.047 0.000 1.206 51 W CB 1.470 30.938 29.460 0.013 0.000 1.385 51 W HN -0.109 nan 8.180 nan 0.000 0.522 52 L N 1.374 122.828 121.223 0.386 0.000 2.376 52 L HA 0.866 5.206 4.340 -0.000 0.000 0.258 52 L C -1.646 175.382 176.870 0.264 0.000 1.013 52 L CA -1.364 53.659 54.840 0.306 0.000 0.822 52 L CB 0.974 43.212 42.059 0.297 0.000 1.388 52 L HN 0.319 nan 8.230 nan 0.000 0.413 53 L N 0.846 122.196 121.223 0.212 0.000 2.307 53 L HA 0.910 5.249 4.340 -0.000 0.000 0.284 53 L C 0.014 176.967 176.870 0.138 0.000 1.023 53 L CA 0.708 55.654 54.840 0.176 0.000 0.810 53 L CB 1.606 43.756 42.059 0.151 0.000 1.231 53 L HN 1.087 nan 8.230 nan 0.000 0.423 54 T N 2.854 117.472 114.554 0.105 0.000 2.626 54 T HA 0.811 5.161 4.350 -0.000 0.000 0.299 54 T C -1.537 173.132 174.700 -0.053 0.000 1.181 54 T CA -0.026 62.092 62.100 0.029 0.000 1.053 54 T CB 0.968 69.846 68.868 0.016 0.000 1.566 54 T HN 0.853 nan 8.240 nan 0.000 0.486 55 A N 0.613 123.315 122.820 -0.196 0.000 2.290 55 A HA 0.755 5.075 4.320 -0.000 0.000 0.310 55 A C 1.423 178.752 177.584 -0.425 0.000 1.202 55 A CA 0.221 52.074 52.037 -0.306 0.000 0.837 55 A CB 0.522 19.269 19.000 -0.420 0.000 1.139 55 A HN 1.234 nan 8.150 nan 0.000 0.509 56 A N 1.730 124.318 122.820 -0.386 0.000 1.917 56 A HA -0.220 4.099 4.320 -0.000 0.000 0.219 56 A C 1.852 179.143 177.584 -0.489 0.000 1.182 56 A CA 2.006 53.758 52.037 -0.475 0.000 0.633 56 A CB -1.169 17.159 19.000 -1.120 0.000 0.819 56 A HN 1.141 nan 8.150 nan 0.000 0.448 57 H N -1.508 117.323 119.070 -0.399 0.000 2.518 57 H HA -0.117 4.439 4.556 -0.000 0.000 0.289 57 H C 1.824 177.046 175.328 -0.176 0.000 1.051 57 H CA 1.387 57.371 56.048 -0.106 0.000 1.280 57 H CB -0.884 28.909 29.762 0.051 0.000 1.380 57 H HN 0.433 nan 8.280 nan 0.000 0.566 58 c N 0.764 118.871 118.600 -0.821 0.000 2.422 58 c HA -0.081 4.489 4.570 -0.000 0.000 0.286 58 c C 1.536 175.297 174.090 -0.548 0.000 1.412 58 c CA 0.440 56.310 56.329 -0.766 0.000 1.786 58 c CB -1.545 40.239 42.510 -1.209 0.000 1.835 58 c HN 0.466 nan 8.230 nan 0.000 0.533 59 F N -0.176 119.801 119.950 0.044 0.000 2.641 59 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 59 F C 1.653 177.554 175.800 0.169 0.000 1.098 59 F CA -0.259 57.839 58.000 0.163 0.000 1.318 59 F CB -0.786 38.238 39.000 0.040 0.000 1.035 59 F HN 0.003 nan 8.300 nan 0.000 0.551 60 R N 1.191 121.832 120.500 0.234 0.000 2.808 60 R HA -0.072 4.268 4.340 -0.000 0.000 0.215 60 R C 1.259 177.668 176.300 0.182 0.000 1.569 60 R CA 0.905 57.136 56.100 0.218 0.000 1.396 60 R CB -1.364 29.051 30.300 0.192 0.000 1.048 60 R HN 0.519 nan 8.270 nan 0.000 0.501 61 T N -3.172 111.463 114.554 0.136 0.000 7.641 61 T HA -0.280 4.070 4.350 -0.000 0.000 0.283 61 T C 0.827 175.581 174.700 0.092 0.000 1.074 61 T CA 2.047 64.214 62.100 0.111 0.000 2.322 61 T CB -0.631 68.266 68.868 0.050 0.000 2.737 61 T HN 0.288 nan 8.240 nan 0.000 1.240 62 D N -0.160 120.290 120.400 0.083 0.000 2.347 62 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 62 D C 0.183 176.251 176.300 -0.386 0.000 0.985 62 D CA 0.487 54.377 54.000 -0.183 0.000 0.879 62 D CB 0.101 40.711 40.800 -0.316 0.000 0.919 62 D HN 0.693 nan 8.370 nan 0.000 0.526 63 W N 0.071 121.421 121.300 0.084 0.000 2.781 63 W HA 0.442 5.102 4.660 -0.000 0.000 0.345 63 W C 0.920 177.477 176.519 0.063 0.000 1.085 63 W CA -0.886 56.505 57.345 0.077 0.000 1.198 63 W CB 1.346 30.864 29.460 0.096 0.000 1.423 63 W HN -0.484 nan 8.180 nan 0.000 0.532 64 R N 0.909 121.572 120.500 0.271 0.000 3.378 64 R HA 0.677 5.017 4.340 -0.000 0.000 0.224 64 R C -1.193 175.174 176.300 0.112 0.000 1.689 64 R CA -1.118 55.057 56.100 0.126 0.000 0.985 64 R CB 0.457 30.765 30.300 0.014 0.000 1.957 64 R HN 0.359 nan 8.270 nan 0.000 0.541 65 I N 1.099 121.409 120.570 -0.433 0.000 2.750 65 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 65 I C -1.256 174.565 176.117 -0.494 0.000 1.498 65 I CA -0.511 60.607 61.300 -0.302 0.000 1.078 65 I CB 1.191 39.059 38.000 -0.221 0.000 1.423 65 I HN 0.366 nan 8.210 nan 0.000 0.423 70 A N 0.291 123.214 122.820 0.172 0.000 2.293 70 A HA 0.809 5.128 4.320 -0.000 0.000 0.302 70 A C 0.958 178.710 177.584 0.279 0.000 1.119 70 A CA 0.194 52.344 52.037 0.189 0.000 0.823 70 A CB 1.505 20.572 19.000 0.111 0.000 1.097 70 A HN 0.245 nan 8.150 nan 0.000 0.491 71 K N 0.279 120.828 120.400 0.248 0.000 2.273 71 K HA 0.156 4.476 4.320 -0.000 0.000 0.206 71 K C 0.455 177.290 176.600 0.391 0.000 1.072 71 K CA 0.492 56.929 56.287 0.249 0.000 0.953 71 K CB 0.137 32.783 32.500 0.243 0.000 1.043 71 K HN 0.770 nan 8.250 nan 0.000 0.477 72 E N 1.074 121.442 120.200 0.280 0.000 2.227 72 E HA 0.316 4.666 4.350 -0.000 0.000 0.268 72 E C -1.396 175.254 176.600 0.083 0.000 0.907 72 E CA -0.994 55.544 56.400 0.230 0.000 0.786 72 E CB 2.011 31.783 29.700 0.120 0.000 1.191 72 E HN 0.113 nan 8.360 nan 0.000 0.411 73 V N 0.464 120.358 119.914 -0.034 0.000 2.823 73 V HA 0.507 4.627 4.120 -0.000 0.000 0.312 73 V C 0.088 176.119 176.094 -0.106 0.000 1.072 73 V CA -0.490 61.694 62.300 -0.194 0.000 0.937 73 V CB 1.766 33.279 31.823 -0.517 0.000 1.013 73 V HN 0.889 nan 8.190 nan 0.000 0.430 74 E N 1.678 121.815 120.200 -0.105 0.000 2.184 74 E HA 0.303 4.653 4.350 -0.000 0.000 0.194 74 E C -1.622 174.919 176.600 -0.098 0.000 0.978 74 E CA -0.093 56.263 56.400 -0.074 0.000 0.998 74 E CB -0.644 29.017 29.700 -0.066 0.000 1.240 74 E HN 0.794 nan 8.360 nan 0.000 0.492 75 P HA 0.003 nan 4.420 nan 0.000 0.272 75 P C -0.285 176.991 177.300 -0.041 0.000 1.254 75 P CA -0.243 62.830 63.100 -0.045 0.000 0.795 75 P CB 0.336 32.015 31.700 -0.035 0.000 1.022 76 V N -2.380 117.511 119.914 -0.037 0.000 3.336 76 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 76 V C -0.011 176.073 176.094 -0.017 0.000 1.073 76 V CA -0.554 61.730 62.300 -0.028 0.000 1.074 76 V CB 0.196 32.008 31.823 -0.018 0.000 1.161 76 V HN 0.350 nan 8.190 nan 0.000 0.460 77 K N 1.460 121.851 120.400 -0.014 0.000 2.270 77 K HA 0.582 4.902 4.320 -0.000 0.000 0.255 77 K C -2.795 173.801 176.600 -0.006 0.000 0.936 77 K CA -1.948 54.332 56.287 -0.012 0.000 0.809 77 K CB 1.785 34.274 32.500 -0.018 0.000 1.131 77 K HN 0.522 nan 8.250 nan 0.000 0.427 78 P HA -0.114 nan 4.420 nan 0.000 0.263 78 P C -2.071 175.223 177.300 -0.010 0.000 1.162 78 P CA -0.444 62.663 63.100 0.012 0.000 0.758 78 P CB 0.094 31.802 31.700 0.013 0.000 0.773 79 P HA 0.096 nan 4.420 nan 0.000 0.255 79 P C 0.026 177.371 177.300 0.074 0.000 1.248 79 P CA 0.129 63.261 63.100 0.054 0.000 0.807 79 P CB 0.296 32.061 31.700 0.109 0.000 1.150 80 L N 0.397 121.648 121.223 0.047 0.000 2.499 80 L HA 0.009 4.348 4.340 -0.000 0.000 0.281 80 L C 0.914 177.842 176.870 0.097 0.000 1.234 80 L CA 1.287 56.178 54.840 0.084 0.000 0.839 80 L CB -0.312 41.777 42.059 0.050 0.000 1.104 80 L HN 0.026 nan 8.230 nan 0.000 0.500 81 Q N 1.354 121.252 119.800 0.163 0.000 2.375 81 Q HA 0.494 4.834 4.340 -0.000 0.000 0.271 81 Q C -1.126 175.017 176.000 0.237 0.000 1.074 81 Q CA -0.729 55.167 55.803 0.155 0.000 0.808 81 Q CB 2.685 31.485 28.738 0.103 0.000 1.327 81 Q HN 0.547 nan 8.270 nan 0.000 0.441 82 E N 2.213 122.486 120.200 0.121 0.000 2.199 82 E HA 0.468 4.818 4.350 -0.000 0.000 0.269 82 E C -1.014 175.609 176.600 0.039 0.000 0.899 82 E CA -0.663 55.788 56.400 0.085 0.000 0.772 82 E CB 1.097 30.776 29.700 -0.036 0.000 1.155 82 E HN 0.339 nan 8.360 nan 0.000 0.408 83 R N 2.470 123.032 120.500 0.102 0.000 2.836 83 R HA 0.363 4.702 4.340 -0.000 0.000 0.269 83 R C -1.212 175.060 176.300 -0.046 0.000 1.010 83 R CA -0.864 55.250 56.100 0.024 0.000 0.930 83 R CB 0.772 31.185 30.300 0.187 0.000 1.218 83 R HN 0.520 nan 8.270 nan 0.000 0.473 84 Y N -0.478 119.877 120.300 0.092 0.000 2.374 84 Y HA 0.329 4.879 4.550 -0.000 0.000 0.322 84 Y C 0.694 176.626 175.900 0.053 0.000 1.275 84 Y CA -0.551 57.591 58.100 0.070 0.000 1.307 84 Y CB 0.981 39.461 38.460 0.033 0.000 1.282 84 Y HN 0.076 nan 8.280 nan 0.000 0.509 85 V N 1.674 121.726 119.914 0.230 0.000 2.439 85 V HA 0.160 4.280 4.120 -0.000 0.000 0.282 85 V C 0.528 176.637 176.094 0.025 0.000 1.039 85 V CA -0.510 61.838 62.300 0.081 0.000 0.913 85 V CB 1.488 33.339 31.823 0.047 0.000 0.983 85 V HN 0.838 nan 8.190 nan 0.000 0.460 86 E N 3.689 123.851 120.200 -0.064 0.000 2.166 86 E HA 0.148 4.498 4.350 -0.000 0.000 0.192 86 E C 0.552 177.084 176.600 -0.114 0.000 0.967 86 E CA 0.876 57.216 56.400 -0.100 0.000 0.840 86 E CB 0.384 29.987 29.700 -0.162 0.000 0.795 86 E HN 0.635 nan 8.360 nan 0.000 0.470 87 K N -0.341 119.968 120.400 -0.153 0.000 2.557 87 K HA 0.368 4.688 4.320 -0.000 0.000 0.261 87 K C -1.644 174.864 176.600 -0.152 0.000 0.932 87 K CA -0.530 55.681 56.287 -0.126 0.000 0.829 87 K CB 1.051 33.491 32.500 -0.101 0.000 1.358 87 K HN -0.008 nan 8.250 nan 0.000 0.430 88 I N 5.187 125.652 120.570 -0.175 0.000 2.355 88 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 88 I C -0.417 175.628 176.117 -0.119 0.000 0.999 88 I CA -0.658 60.466 61.300 -0.293 0.000 1.163 88 I CB 1.343 38.980 38.000 -0.606 0.000 1.316 88 I HN 0.401 nan 8.210 nan 0.000 0.454 89 I N 7.123 127.696 120.570 0.005 0.000 2.330 89 I HA 0.342 4.512 4.170 -0.000 0.000 0.286 89 I C -0.309 175.940 176.117 0.221 0.000 1.025 89 I CA -0.562 60.808 61.300 0.117 0.000 1.197 89 I CB 0.888 38.967 38.000 0.132 0.000 1.358 89 I HN 0.317 nan 8.210 nan 0.000 0.467 90 I N 5.262 125.941 120.570 0.182 0.000 2.353 90 I HA 0.174 4.344 4.170 -0.000 0.000 0.293 90 I C 0.742 177.017 176.117 0.263 0.000 0.992 90 I CA -0.374 61.028 61.300 0.170 0.000 1.268 90 I CB 0.899 38.969 38.000 0.116 0.000 1.387 90 I HN 0.530 nan 8.210 nan 0.000 0.478 91 H N 5.524 124.591 119.070 -0.004 0.000 3.064 91 H HA -0.056 4.499 4.556 -0.000 0.000 0.329 91 H C 0.527 175.908 175.328 0.089 0.000 1.020 91 H CA 0.642 56.608 56.048 -0.135 0.000 1.402 91 H CB 0.953 30.319 29.762 -0.660 0.000 1.379 91 H HN 0.504 nan 8.280 nan 0.000 0.594 92 E N 3.431 123.627 120.200 -0.007 0.000 2.265 92 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 92 E C 0.975 177.696 176.600 0.202 0.000 0.996 92 E CA 1.082 57.542 56.400 0.100 0.000 0.832 92 E CB 0.200 29.922 29.700 0.037 0.000 0.756 92 E HN 0.535 nan 8.360 nan 0.000 0.491 93 K N -0.076 120.592 120.400 0.447 0.000 2.440 93 K HA 0.067 4.387 4.320 -0.000 0.000 0.206 93 K C -0.451 176.285 176.600 0.227 0.000 1.025 93 K CA -0.404 56.082 56.287 0.332 0.000 1.135 93 K CB 0.332 33.039 32.500 0.345 0.000 0.856 93 K HN 0.111 nan 8.250 nan 0.000 0.502 94 Y N 1.851 122.222 120.300 0.120 0.000 2.442 94 Y HA 0.077 4.626 4.550 -0.000 0.000 0.330 94 Y C -0.171 175.738 175.900 0.015 0.000 1.129 94 Y CA -0.307 57.802 58.100 0.016 0.000 1.365 94 Y CB 0.906 39.384 38.460 0.031 0.000 1.233 94 Y HN -0.135 nan 8.280 nan 0.000 0.529 95 S N 5.374 120.618 115.700 -0.761 0.000 2.756 95 S HA 0.622 5.091 4.470 -0.000 0.000 0.303 95 S C 0.480 174.593 174.600 -0.811 0.000 1.135 95 S CA -0.221 57.596 58.200 -0.638 0.000 1.066 95 S CB 0.730 63.759 63.200 -0.286 0.000 1.008 95 S HN 1.039 nan 8.310 nan 0.000 0.482 96 A N 3.924 126.298 122.820 -0.743 0.000 1.972 96 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 96 A C 2.302 179.715 177.584 -0.285 0.000 1.169 96 A CA 2.133 53.923 52.037 -0.411 0.000 0.635 96 A CB -1.079 17.819 19.000 -0.169 0.000 0.810 96 A HN 1.339 nan 8.150 nan 0.000 0.446 97 S N 0.215 115.764 115.700 -0.252 0.000 2.383 97 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 97 S C 1.890 176.337 174.600 -0.255 0.000 1.026 97 S CA 1.631 59.703 58.200 -0.213 0.000 0.981 97 S CB -0.678 62.428 63.200 -0.158 0.000 0.818 97 S HN 0.912 nan 8.310 nan 0.000 0.472 98 S N 0.070 115.619 115.700 -0.250 0.000 2.535 98 S HA 0.251 4.721 4.470 -0.000 0.000 0.214 98 S C 0.264 174.687 174.600 -0.294 0.000 0.980 98 S CA 0.174 58.224 58.200 -0.251 0.000 0.907 98 S CB -0.261 62.847 63.200 -0.154 0.000 0.790 98 S HN 0.301 nan 8.310 nan 0.000 0.510 99 E N 0.428 120.459 120.200 -0.282 0.000 2.637 99 E HA -0.169 4.181 4.350 -0.000 0.000 0.265 99 E C 0.199 176.805 176.600 0.009 0.000 1.073 99 E CA 0.831 57.149 56.400 -0.136 0.000 0.778 99 E CB -2.253 27.286 29.700 -0.268 0.000 1.362 99 E HN 0.819 nan 8.360 nan 0.000 0.413 100 A N 0.595 123.381 122.820 -0.058 0.000 2.401 100 A HA 0.411 4.731 4.320 -0.000 0.000 0.259 100 A C 0.789 178.401 177.584 0.047 0.000 1.103 100 A CA 0.526 52.565 52.037 0.002 0.000 0.789 100 A CB -0.023 18.954 19.000 -0.038 0.000 1.035 100 A HN 0.394 nan 8.150 nan 0.000 0.491 101 N N 0.468 119.172 118.700 0.007 0.000 2.725 101 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 101 N C -0.805 174.614 175.510 -0.151 0.000 1.031 101 N CA 1.028 53.942 53.050 -0.227 0.000 0.720 101 N CB -0.831 37.356 38.487 -0.500 0.000 0.930 101 N HN 0.744 nan 8.380 nan 0.000 0.543 102 D N 1.163 121.544 120.400 -0.032 0.000 2.498 102 D HA 0.348 4.988 4.640 -0.000 0.000 0.229 102 D C -0.323 175.813 176.300 -0.273 0.000 1.188 102 D CA 0.187 54.165 54.000 -0.037 0.000 1.028 102 D CB -0.013 40.886 40.800 0.165 0.000 1.087 102 D HN 0.510 nan 8.370 nan 0.000 0.510 103 I N 0.973 121.289 120.570 -0.425 0.000 2.743 103 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 103 I C -1.875 174.079 176.117 -0.270 0.000 1.343 103 I CA -0.501 60.561 61.300 -0.397 0.000 1.038 103 I CB 1.640 39.226 38.000 -0.689 0.000 1.311 103 I HN 0.273 nan 8.210 nan 0.000 0.426 104 A N 6.917 129.725 122.820 -0.020 0.000 2.593 104 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 104 A C -2.154 175.605 177.584 0.292 0.000 1.126 104 A CA -0.620 51.540 52.037 0.205 0.000 0.695 104 A CB 1.935 21.057 19.000 0.204 0.000 1.290 104 A HN 0.629 nan 8.150 nan 0.000 0.414 105 L N 0.535 121.946 121.223 0.315 0.000 2.362 105 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 105 L C -0.566 176.462 176.870 0.263 0.000 1.002 105 L CA -0.233 54.788 54.840 0.303 0.000 0.818 105 L CB 2.045 44.235 42.059 0.219 0.000 1.298 105 L HN 0.736 nan 8.230 nan 0.000 0.420 106 M N 2.998 122.752 119.600 0.258 0.000 2.311 106 M HA 0.413 4.893 4.480 -0.000 0.000 0.325 106 M C -0.615 175.682 176.300 -0.005 0.000 1.061 106 M CA -0.531 54.806 55.300 0.061 0.000 0.957 106 M CB 2.255 34.833 32.600 -0.037 0.000 1.646 106 M HN 0.364 nan 8.290 nan 0.000 0.434 107 K N 3.604 123.800 120.400 -0.341 0.000 2.227 107 K HA 0.563 4.883 4.320 -0.000 0.000 0.280 107 K C -1.237 175.121 176.600 -0.403 0.000 1.041 107 K CA -0.334 55.440 56.287 -0.856 0.000 0.905 107 K CB 0.769 32.633 32.500 -1.060 0.000 1.068 107 K HN 0.635 nan 8.250 nan 0.000 0.470 108 I N 2.243 122.612 120.570 -0.334 0.000 2.428 108 I HA 0.233 4.403 4.170 -0.000 0.000 0.296 108 I C 0.306 176.349 176.117 -0.123 0.000 0.985 108 I CA -0.451 60.780 61.300 -0.114 0.000 1.260 108 I CB 1.921 39.895 38.000 -0.044 0.000 1.389 108 I HN 0.517 nan 8.210 nan 0.000 0.484 109 T N 6.188 120.731 114.554 -0.019 0.000 2.956 109 T HA 0.469 4.819 4.350 -0.000 0.000 0.312 109 T C -2.735 172.022 174.700 0.094 0.000 1.151 109 T CA -1.625 60.475 62.100 -0.000 0.000 1.024 109 T CB 1.871 70.730 68.868 -0.015 0.000 1.140 109 T HN 0.329 nan 8.240 nan 0.000 0.473 110 P HA 0.344 nan 4.420 nan 0.000 0.275 110 P C -2.791 174.470 177.300 -0.065 0.000 1.270 110 P CA -1.323 61.771 63.100 -0.009 0.000 0.791 110 P CB -0.927 30.774 31.700 0.002 0.000 1.089 111 P HA 0.051 nan 4.420 nan 0.000 0.268 111 P C -0.137 177.072 177.300 -0.152 0.000 1.205 111 P CA 0.146 63.177 63.100 -0.115 0.000 0.771 111 P CB 0.188 31.840 31.700 -0.081 0.000 0.858 112 V N 2.781 122.551 119.914 -0.240 0.000 2.924 112 V HA 0.214 4.334 4.120 -0.000 0.000 0.305 112 V C 0.806 176.790 176.094 -0.183 0.000 1.073 112 V CA 0.352 62.450 62.300 -0.336 0.000 1.098 112 V CB 0.852 32.304 31.823 -0.618 0.000 1.000 112 V HN 0.719 nan 8.190 nan 0.000 0.484 113 T N 1.541 116.010 114.554 -0.142 0.000 2.779 113 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 113 T C -0.315 174.361 174.700 -0.041 0.000 0.987 113 T CA -0.689 61.368 62.100 -0.071 0.000 0.966 113 T CB 0.661 69.501 68.868 -0.046 0.000 0.933 113 T HN 0.616 nan 8.240 nan 0.000 0.442 114 C N 2.988 122.277 119.300 -0.017 0.000 2.580 114 C HA 0.933 5.393 4.460 -0.000 0.000 0.371 114 C C 1.513 176.501 174.990 -0.003 0.000 1.308 114 C CA 0.562 59.590 59.018 0.016 0.000 2.428 114 C CB 0.234 27.996 27.740 0.037 0.000 2.529 114 C HN 1.335 nan 8.230 nan 0.000 0.657 115 G N -0.339 108.465 108.800 0.008 0.000 2.474 115 G HA2 0.213 4.173 3.960 -0.000 0.000 0.234 115 G HA3 0.213 4.173 3.960 -0.000 0.000 0.234 115 G C 0.176 175.043 174.900 -0.056 0.000 1.204 115 G CA -0.252 44.799 45.100 -0.082 0.000 0.939 115 G HN 0.595 nan 8.290 nan 0.000 0.491 116 H N -0.442 118.566 119.070 -0.102 0.000 2.422 116 H HA 0.036 4.592 4.556 -0.000 0.000 0.298 116 H C 1.635 176.579 175.328 -0.640 0.000 1.098 116 H CA 1.590 57.380 56.048 -0.429 0.000 1.315 116 H CB -0.104 29.270 29.762 -0.646 0.000 1.382 116 H HN 0.287 nan 8.280 nan 0.000 0.523 117 F N -0.764 119.276 119.950 0.150 0.000 2.706 117 F HA 0.352 4.878 4.527 -0.000 0.000 0.313 117 F C 0.243 176.075 175.800 0.053 0.000 1.096 117 F CA 0.004 58.037 58.000 0.054 0.000 1.219 117 F CB 1.214 40.256 39.000 0.071 0.000 1.051 117 F HN -0.146 nan 8.300 nan 0.000 0.568 118 I N 0.298 120.994 120.570 0.209 0.000 2.548 118 I HA 0.690 4.860 4.170 -0.000 0.000 0.287 118 I C -0.114 176.114 176.117 0.185 0.000 1.103 118 I CA -0.636 60.793 61.300 0.215 0.000 1.049 118 I CB 1.806 39.928 38.000 0.203 0.000 1.232 118 I HN 0.038 nan 8.210 nan 0.000 0.429 119 G N 6.175 115.127 108.800 0.254 0.000 2.547 119 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 119 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 119 G C -3.400 171.719 174.900 0.365 0.000 1.471 119 G CA -0.824 44.429 45.100 0.256 0.000 0.798 119 G HN 0.243 nan 8.290 nan 0.000 0.504 120 P HA 0.365 nan 4.420 nan 0.000 0.274 120 P C 0.537 177.888 177.300 0.086 0.000 1.231 120 P CA 0.106 63.326 63.100 0.199 0.000 0.790 120 P CB 1.721 33.483 31.700 0.105 0.000 0.951 121 G N 0.829 109.546 108.800 -0.138 0.000 2.535 121 G HA2 0.425 4.385 3.960 -0.000 0.000 0.303 121 G HA3 0.425 4.385 3.960 -0.000 0.000 0.303 121 G C -0.706 173.970 174.900 -0.373 0.000 1.237 121 G CA -0.446 44.206 45.100 -0.746 0.000 0.986 121 G HN 0.576 nan 8.290 nan 0.000 0.494 122 C N -0.745 118.320 119.300 -0.391 0.000 2.397 122 C HA 0.686 5.146 4.460 -0.000 0.000 0.343 122 C C 0.358 175.283 174.990 -0.108 0.000 1.188 122 C CA -0.547 58.370 59.018 -0.168 0.000 1.992 122 C CB 0.413 28.086 27.740 -0.112 0.000 2.358 122 C HN 0.496 nan 8.230 nan 0.000 0.518 123 L N 2.331 123.536 121.223 -0.030 0.000 2.334 123 L HA 0.472 4.812 4.340 -0.000 0.000 0.270 123 L C -2.251 174.658 176.870 0.064 0.000 1.018 123 L CA -1.699 53.157 54.840 0.027 0.000 0.811 123 L CB 1.141 43.226 42.059 0.044 0.000 1.271 123 L HN 0.322 nan 8.230 nan 0.000 0.443 124 P HA 0.085 nan 4.420 nan 0.000 0.269 124 P C -0.314 177.102 177.300 0.192 0.000 1.215 124 P CA -0.142 63.056 63.100 0.163 0.000 0.780 124 P CB 0.707 32.578 31.700 0.284 0.000 0.898 125 Q N 1.943 121.841 119.800 0.164 0.000 1.889 125 Q HA -0.041 4.299 4.340 -0.000 0.000 0.211 125 Q C 1.118 177.293 176.000 0.291 0.000 0.988 125 Q CA 2.323 58.226 55.803 0.166 0.000 0.861 125 Q CB -0.317 28.478 28.738 0.095 0.000 0.922 125 Q HN 0.589 nan 8.270 nan 0.000 0.425 126 A N -2.213 120.599 122.820 -0.014 0.000 3.259 126 A HA 0.174 4.494 4.320 -0.000 0.000 0.196 126 A C 0.819 178.029 177.584 -0.624 0.000 0.701 126 A CA 0.556 52.439 52.037 -0.257 0.000 2.223 126 A CB -1.854 17.050 19.000 -0.161 0.000 0.604 126 A HN 1.027 nan 8.150 nan 0.000 0.576 127 G N -0.631 107.310 108.800 -1.431 0.000 2.796 127 G HA2 0.123 4.083 3.960 -0.000 0.000 0.226 127 G HA3 0.123 4.083 3.960 -0.000 0.000 0.226 127 G C -2.283 171.812 174.900 -1.343 0.000 1.381 127 G CA 0.052 44.005 45.100 -1.912 0.000 0.867 127 G HN 1.034 nan 8.290 nan 0.000 0.552 128 P HA 0.273 nan 4.420 nan 0.000 0.267 128 P C -2.005 175.148 177.300 -0.243 0.000 1.200 128 P CA -0.424 62.493 63.100 -0.305 0.000 0.772 128 P CB 0.114 31.714 31.700 -0.167 0.000 0.855 129 P HA 0.188 nan 4.420 nan 0.000 0.271 129 P C -0.066 177.171 177.300 -0.104 0.000 1.218 129 P CA 0.196 63.230 63.100 -0.110 0.000 0.780 129 P CB 0.770 32.431 31.700 -0.064 0.000 0.901 133 P HA 0.709 nan 4.420 nan 0.000 0.287 133 P C -1.300 175.975 177.300 -0.041 0.000 1.270 133 P CA -0.269 62.804 63.100 -0.044 0.000 0.844 133 P CB 1.876 33.557 31.700 -0.031 0.000 1.068 134 Q N -0.517 119.255 119.800 -0.047 0.000 2.482 134 Q HA 0.412 4.752 4.340 -0.000 0.000 0.286 134 Q C -1.220 174.750 176.000 -0.051 0.000 1.007 134 Q CA -0.634 55.147 55.803 -0.038 0.000 0.801 134 Q CB 2.513 31.229 28.738 -0.037 0.000 1.455 134 Q HN 0.372 nan 8.270 nan 0.000 0.398 135 T N 1.045 115.577 114.554 -0.036 0.000 2.770 135 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 135 T C -0.567 174.096 174.700 -0.060 0.000 0.988 135 T CA -0.198 61.858 62.100 -0.075 0.000 0.957 135 T CB 0.120 68.946 68.868 -0.069 0.000 0.930 135 T HN 0.527 nan 8.240 nan 0.000 0.443 136 C N 2.297 121.532 119.300 -0.108 0.000 2.857 136 C HA 0.766 5.225 4.460 -0.000 0.000 0.397 136 C C -0.877 174.041 174.990 -0.120 0.000 1.558 136 C CA -0.976 58.046 59.018 0.006 0.000 1.694 136 C CB 0.904 28.645 27.740 0.001 0.000 2.120 136 C HN 0.928 nan 8.230 nan 0.000 0.475 137 W N -0.121 121.156 121.300 -0.038 0.000 2.936 137 W HA 0.654 5.314 4.660 -0.000 0.000 0.338 137 W C -0.478 175.878 176.519 -0.271 0.000 1.121 137 W CA -0.516 56.742 57.345 -0.145 0.000 1.209 137 W CB 1.401 30.709 29.460 -0.255 0.000 1.420 137 W HN 0.640 nan 8.180 nan 0.000 0.516 138 V N 0.146 120.070 119.914 0.015 0.000 3.046 138 V HA 1.009 5.129 4.120 -0.000 0.000 0.316 138 V C -0.498 175.461 176.094 -0.225 0.000 1.104 138 V CA -1.251 60.988 62.300 -0.103 0.000 1.006 138 V CB 1.166 32.991 31.823 0.004 0.000 1.058 138 V HN 0.804 nan 8.190 nan 0.000 0.440 139 A N 0.508 123.133 122.820 -0.324 0.000 2.556 139 A HA 1.095 5.415 4.320 -0.000 0.000 0.294 139 A C -0.050 177.362 177.584 -0.286 0.000 1.091 139 A CA -0.205 51.582 52.037 -0.417 0.000 0.704 139 A CB 1.648 20.142 19.000 -0.842 0.000 1.300 139 A HN 2.617 nan 8.150 nan 0.000 0.406 140 G N -1.193 107.394 108.800 -0.355 0.000 2.321 140 G HA2 0.372 4.332 3.960 -0.000 0.000 0.298 140 G HA3 0.372 4.332 3.960 -0.000 0.000 0.298 140 G C -0.852 173.865 174.900 -0.305 0.000 1.385 140 G CA -0.584 44.355 45.100 -0.268 0.000 0.856 140 G HN 0.822 nan 8.290 nan 0.000 0.584 141 W N 1.214 122.424 121.300 -0.151 0.000 3.067 141 W HA 0.385 5.045 4.660 -0.000 0.000 0.417 141 W C 1.196 177.674 176.519 -0.069 0.000 1.029 141 W CA -0.216 56.977 57.345 -0.254 0.000 1.992 141 W CB 0.828 29.864 29.460 -0.706 0.000 1.122 141 W HN 0.852 nan 8.180 nan 0.000 0.681 142 G N 0.555 109.497 108.800 0.237 0.000 2.716 142 G HA2 0.078 4.037 3.960 -0.000 0.000 0.251 142 G HA3 0.078 4.037 3.960 -0.000 0.000 0.251 142 G C -0.277 174.825 174.900 0.336 0.000 1.224 142 G CA -0.463 44.788 45.100 0.252 0.000 0.891 142 G HN -0.130 nan 8.290 nan 0.000 0.561 143 F N -0.530 119.497 119.950 0.128 0.000 2.635 143 F HA -0.009 4.518 4.527 -0.000 0.000 0.379 143 F C 1.707 177.552 175.800 0.075 0.000 1.094 143 F CA -0.221 57.836 58.000 0.095 0.000 1.300 143 F CB 0.223 39.272 39.000 0.081 0.000 1.035 143 F HN 0.125 nan 8.300 nan 0.000 0.581 144 L N 1.230 122.590 121.223 0.227 0.000 2.446 144 L HA 0.021 4.360 4.340 -0.000 0.000 0.219 144 L C 0.449 177.382 176.870 0.106 0.000 1.116 144 L CA 0.669 55.587 54.840 0.131 0.000 0.844 144 L CB -0.096 42.011 42.059 0.080 0.000 0.970 144 L HN 0.514 nan 8.230 nan 0.000 0.457 145 Q N -1.114 118.749 119.800 0.106 0.000 2.379 145 Q HA 0.112 4.452 4.340 -0.000 0.000 0.278 145 Q C 0.064 176.148 176.000 0.140 0.000 1.068 145 Q CA -0.259 55.593 55.803 0.082 0.000 0.816 145 Q CB 2.174 30.923 28.738 0.017 0.000 1.387 145 Q HN 0.000 nan 8.270 nan 0.000 0.413 146 E N 1.555 121.841 120.200 0.143 0.000 2.114 146 E HA -0.247 4.102 4.350 -0.000 0.000 0.199 146 E C 0.582 177.308 176.600 0.209 0.000 1.008 146 E CA 1.993 58.513 56.400 0.200 0.000 0.810 146 E CB 0.277 30.053 29.700 0.127 0.000 0.739 146 E HN 0.576 nan 8.360 nan 0.000 0.456 147 N N -0.014 118.727 118.700 0.068 0.000 2.295 147 N HA 0.130 4.870 4.740 -0.000 0.000 0.221 147 N C -0.416 174.987 175.510 -0.179 0.000 1.129 147 N CA 0.358 53.405 53.050 -0.004 0.000 0.836 147 N CB 0.248 38.732 38.487 -0.005 0.000 1.040 147 N HN 0.115 nan 8.380 nan 0.000 0.494 148 A N 0.742 123.327 122.820 -0.391 0.000 2.406 148 A HA 0.270 4.590 4.320 -0.000 0.000 0.243 148 A C 1.151 178.271 177.584 -0.772 0.000 1.082 148 A CA -0.365 51.323 52.037 -0.582 0.000 0.786 148 A CB 0.499 19.120 19.000 -0.631 0.000 1.029 148 A HN 0.401 nan 8.150 nan 0.000 0.495 149 R N -0.449 119.776 120.500 -0.459 0.000 2.189 149 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 149 R C 0.249 176.401 176.300 -0.246 0.000 1.012 149 R CA 0.656 56.579 56.100 -0.295 0.000 1.015 149 R CB 0.225 30.433 30.300 -0.153 0.000 0.938 149 R HN 0.694 nan 8.270 nan 0.000 0.472 150 R N -0.042 120.304 120.500 -0.257 0.000 2.740 150 R HA 0.179 4.519 4.340 -0.000 0.000 0.273 150 R C -0.581 175.779 176.300 0.099 0.000 0.998 150 R CA -0.444 55.647 56.100 -0.014 0.000 0.900 150 R CB 1.885 32.212 30.300 0.046 0.000 1.223 150 R HN 0.011 nan 8.270 nan 0.000 0.466 151 T N -1.120 113.649 114.554 0.358 0.000 2.649 151 T HA -0.010 4.340 4.350 -0.000 0.000 0.337 151 T C 0.547 175.397 174.700 0.251 0.000 1.070 151 T CA -0.479 61.873 62.100 0.420 0.000 1.052 151 T CB 0.750 69.889 68.868 0.452 0.000 0.994 151 T HN 0.361 nan 8.240 nan 0.000 0.544 152 S N 1.483 117.334 115.700 0.251 0.000 2.513 152 S HA 0.366 4.836 4.470 -0.000 0.000 0.276 152 S C -1.427 173.312 174.600 0.232 0.000 1.254 152 S CA -1.807 56.511 58.200 0.197 0.000 1.053 152 S CB 0.641 63.947 63.200 0.177 0.000 0.958 152 S HN 0.608 nan 8.310 nan 0.000 0.491 153 P HA -0.012 nan 4.420 nan 0.000 0.217 153 P C 0.050 177.521 177.300 0.285 0.000 1.151 153 P CA 1.050 64.251 63.100 0.168 0.000 0.828 153 P CB 0.080 31.840 31.700 0.100 0.000 0.788 154 M N -0.043 119.695 119.600 0.230 0.000 2.209 154 M HA 0.210 4.690 4.480 -0.000 0.000 0.355 154 M C 0.124 176.447 176.300 0.038 0.000 1.171 154 M CA -1.643 53.767 55.300 0.183 0.000 1.069 154 M CB 0.732 33.386 32.600 0.089 0.000 1.622 154 M HN -0.187 nan 8.290 nan 0.000 0.459 155 L N 4.541 125.655 121.223 -0.182 0.000 2.540 155 L HA 0.014 4.354 4.340 -0.000 0.000 0.276 155 L C 0.013 176.667 176.870 -0.360 0.000 1.212 155 L CA 0.952 55.308 54.840 -0.807 0.000 0.893 155 L CB 0.224 41.755 42.059 -0.879 0.000 1.138 155 L HN 0.532 nan 8.230 nan 0.000 0.491 156 Q N 4.250 123.842 119.800 -0.347 0.000 2.248 156 Q HA 0.504 4.844 4.340 -0.000 0.000 0.263 156 Q C -0.889 175.047 176.000 -0.107 0.000 1.007 156 Q CA -0.505 55.218 55.803 -0.134 0.000 0.877 156 Q CB 1.938 30.641 28.738 -0.058 0.000 1.315 156 Q HN 0.794 nan 8.270 nan 0.000 0.454 157 E N -0.779 119.445 120.200 0.039 0.000 2.367 157 E HA 0.871 5.221 4.350 -0.000 0.000 0.273 157 E C -1.620 175.137 176.600 0.262 0.000 0.903 157 E CA -1.214 55.271 56.400 0.142 0.000 0.764 157 E CB 2.109 32.004 29.700 0.326 0.000 1.252 157 E HN 0.496 nan 8.360 nan 0.000 0.446 158 A N 1.992 125.000 122.820 0.314 0.000 2.566 158 A HA 0.534 4.854 4.320 -0.000 0.000 0.297 158 A C -1.051 176.522 177.584 -0.018 0.000 1.059 158 A CA -0.880 51.268 52.037 0.184 0.000 0.691 158 A CB 1.486 20.548 19.000 0.104 0.000 1.282 158 A HN 0.576 nan 8.150 nan 0.000 0.401 159 R N 0.134 120.401 120.500 -0.389 0.000 2.438 159 R HA 0.515 4.855 4.340 -0.000 0.000 0.287 159 R C -0.466 175.735 176.300 -0.165 0.000 1.077 159 R CA -0.059 55.665 56.100 -0.627 0.000 1.034 159 R CB 0.993 30.916 30.300 -0.628 0.000 0.993 159 R HN 0.819 nan 8.270 nan 0.000 0.459 160 V N -0.973 118.801 119.914 -0.233 0.000 2.888 160 V HA 0.379 4.499 4.120 -0.000 0.000 0.309 160 V C -0.919 174.935 176.094 -0.400 0.000 1.114 160 V CA -1.352 60.744 62.300 -0.341 0.000 0.940 160 V CB 2.320 33.988 31.823 -0.260 0.000 1.021 160 V HN 0.508 nan 8.190 nan 0.000 0.426 161 D N 2.635 122.656 120.400 -0.632 0.000 2.264 161 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 161 D C 0.104 176.245 176.300 -0.266 0.000 1.070 161 D CA -0.108 53.686 54.000 -0.344 0.000 0.912 161 D CB 1.669 42.305 40.800 -0.274 0.000 1.193 161 D HN 0.625 nan 8.370 nan 0.000 0.427 162 L N 1.967 123.087 121.223 -0.172 0.000 2.426 162 L HA 0.256 4.596 4.340 -0.000 0.000 0.271 162 L C 0.300 177.100 176.870 -0.118 0.000 1.169 162 L CA -0.067 54.688 54.840 -0.141 0.000 0.836 162 L CB 0.365 42.358 42.059 -0.110 0.000 1.112 162 L HN 0.186 nan 8.230 nan 0.000 0.465 163 I N 1.572 122.083 120.570 -0.098 0.000 2.433 163 I HA 0.152 4.322 4.170 -0.000 0.000 0.292 163 I C -0.146 175.899 176.117 -0.120 0.000 1.001 163 I CA -0.715 60.520 61.300 -0.109 0.000 1.119 163 I CB 1.988 39.945 38.000 -0.071 0.000 1.289 163 I HN 0.556 nan 8.210 nan 0.000 0.438 164 D N 4.879 125.188 120.400 -0.151 0.000 2.458 164 D HA 0.043 4.683 4.640 -0.000 0.000 0.243 164 D C 1.154 177.370 176.300 -0.141 0.000 1.146 164 D CA 0.079 53.998 54.000 -0.135 0.000 0.877 164 D CB 1.015 41.730 40.800 -0.141 0.000 1.176 164 D HN 0.424 nan 8.370 nan 0.000 0.461 165 L N 3.351 124.521 121.223 -0.087 0.000 2.127 165 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 165 L C 2.341 179.163 176.870 -0.080 0.000 1.089 165 L CA 1.317 56.121 54.840 -0.059 0.000 0.757 165 L CB -0.627 41.420 42.059 -0.020 0.000 0.899 165 L HN 0.689 nan 8.230 nan 0.000 0.434 166 G N 0.159 108.899 108.800 -0.101 0.000 2.408 166 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 166 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 166 G C 1.571 176.362 174.900 -0.181 0.000 1.150 166 G CA 0.568 45.606 45.100 -0.103 0.000 0.776 166 G HN 0.229 nan 8.290 nan 0.000 0.542 167 L N 0.515 121.558 121.223 -0.301 0.000 2.027 167 L HA 0.050 4.390 4.340 -0.000 0.000 0.206 167 L C 2.722 179.134 176.870 -0.764 0.000 1.074 167 L CA 1.741 56.227 54.840 -0.590 0.000 0.745 167 L CB -1.047 40.594 42.059 -0.697 0.000 0.898 167 L HN 0.234 nan 8.230 nan 0.000 0.433 168 c N 0.491 118.810 118.600 -0.468 0.000 2.413 168 c HA -0.124 4.446 4.570 -0.000 0.000 0.277 168 c C 1.899 176.053 174.090 0.106 0.000 1.265 168 c CA 0.900 57.151 56.329 -0.129 0.000 1.752 168 c CB -1.490 41.033 42.510 0.021 0.000 1.998 168 c HN 0.694 nan 8.230 nan 0.000 0.489 169 N N 0.500 119.221 118.700 0.035 0.000 3.250 169 N HA 0.165 4.905 4.740 -0.000 0.000 0.307 169 N C 0.795 176.368 175.510 0.104 0.000 1.355 169 N CA -0.033 53.090 53.050 0.122 0.000 1.192 169 N CB -0.628 37.902 38.487 0.071 0.000 1.478 169 N HN 0.362 nan 8.380 nan 0.000 0.543 170 R N -0.802 119.819 120.500 0.201 0.000 2.602 170 R HA -0.241 4.099 4.340 -0.000 0.000 0.237 170 R C -0.087 176.270 176.300 0.095 0.000 1.118 170 R CA 1.376 57.556 56.100 0.132 0.000 1.153 170 R CB -0.404 29.950 30.300 0.091 0.000 0.810 170 R HN 0.522 nan 8.270 nan 0.000 0.550 171 W N -2.525 118.732 121.300 -0.071 0.000 4.106 171 W HA 0.224 4.884 4.660 0.000 0.000 0.644 171 W C 1.230 177.640 176.519 -0.181 0.000 3.168 171 W CA -0.307 56.929 57.345 -0.181 0.000 1.091 171 W CB -1.042 28.336 29.460 -0.138 0.000 2.461 171 W HN -0.230 nan 8.180 nan 0.000 0.457 172 Y N 1.461 121.964 120.300 0.337 0.000 2.511 172 Y HA 0.083 4.633 4.550 -0.000 0.000 0.279 172 Y C 1.081 177.103 175.900 0.204 0.000 1.157 172 Y CA 0.715 58.968 58.100 0.255 0.000 1.300 172 Y CB -0.685 37.936 38.460 0.267 0.000 1.052 172 Y HN 0.270 nan 8.280 nan 0.000 0.529 173 N N 0.276 119.151 118.700 0.290 0.000 2.688 173 N HA -0.243 4.497 4.740 -0.000 0.000 0.258 173 N C 0.853 176.460 175.510 0.162 0.000 1.016 173 N CA 0.642 53.805 53.050 0.188 0.000 0.747 173 N CB -1.028 37.549 38.487 0.150 0.000 0.895 173 N HN 0.721 nan 8.380 nan 0.000 0.543 174 G N 0.285 109.183 108.800 0.163 0.000 2.218 174 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.216 174 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.216 174 G C 0.679 175.659 174.900 0.132 0.000 0.994 174 G CA 0.341 45.514 45.100 0.122 0.000 0.637 174 G HN 0.554 nan 8.290 nan 0.000 0.505 175 R N 0.027 120.646 120.500 0.197 0.000 2.310 175 R HA 0.328 4.667 4.340 -0.000 0.000 0.202 175 R C 0.613 177.072 176.300 0.264 0.000 0.933 175 R CA 0.153 56.370 56.100 0.194 0.000 1.054 175 R CB 0.220 30.644 30.300 0.207 0.000 0.985 175 R HN 0.335 nan 8.270 nan 0.000 0.489 176 I N 1.720 122.424 120.570 0.223 0.000 2.396 176 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 176 I C 0.473 176.664 176.117 0.123 0.000 0.999 176 I CA -0.461 60.945 61.300 0.176 0.000 1.310 176 I CB 1.153 39.234 38.000 0.134 0.000 1.404 176 I HN 0.024 nan 8.210 nan 0.000 0.496 177 R N 2.878 123.449 120.500 0.119 0.000 2.674 177 R HA 0.337 4.677 4.340 -0.000 0.000 0.266 177 R C 1.166 177.513 176.300 0.077 0.000 1.016 177 R CA -0.508 55.645 56.100 0.088 0.000 1.062 177 R CB 0.986 31.340 30.300 0.090 0.000 1.142 177 R HN 0.689 nan 8.270 nan 0.000 0.517 178 S N -1.051 114.686 115.700 0.061 0.000 2.507 178 S HA -0.125 4.345 4.470 -0.000 0.000 0.235 178 S C 1.338 175.986 174.600 0.079 0.000 0.988 178 S CA 1.184 59.420 58.200 0.059 0.000 0.944 178 S CB -0.386 62.843 63.200 0.048 0.000 0.762 178 S HN 0.795 nan 8.310 nan 0.000 0.526 179 T N -1.296 113.309 114.554 0.087 0.000 3.163 179 T HA 0.324 4.674 4.350 -0.000 0.000 0.252 179 T C 0.141 174.945 174.700 0.173 0.000 1.056 179 T CA -0.621 61.550 62.100 0.118 0.000 0.947 179 T CB -0.605 68.323 68.868 0.100 0.000 1.016 179 T HN 0.392 nan 8.240 nan 0.000 0.554 180 N N 0.118 118.897 118.700 0.131 0.000 2.477 180 N HA 0.653 5.393 4.740 -0.000 0.000 0.284 180 N C -1.364 174.208 175.510 0.104 0.000 1.182 180 N CA -0.852 52.269 53.050 0.119 0.000 0.949 180 N CB 1.797 40.332 38.487 0.081 0.000 1.204 180 N HN -0.021 nan 8.380 nan 0.000 0.526 181 V N 0.348 120.330 119.914 0.114 0.000 2.789 181 V HA 0.477 4.597 4.120 -0.000 0.000 0.311 181 V C -0.702 175.467 176.094 0.125 0.000 1.073 181 V CA -0.710 61.639 62.300 0.083 0.000 0.921 181 V CB 1.662 33.517 31.823 0.053 0.000 1.009 181 V HN 0.784 nan 8.190 nan 0.000 0.426 182 c N 2.712 121.353 118.600 0.069 0.000 2.493 182 c HA 0.978 5.548 4.570 -0.000 0.000 0.326 182 c C 0.271 174.389 174.090 0.048 0.000 1.200 182 c CA -0.591 55.807 56.329 0.116 0.000 1.739 182 c CB 1.070 43.630 42.510 0.083 0.000 2.300 182 c HN 1.095 nan 8.230 nan 0.000 0.500 183 A N 1.963 124.846 122.820 0.105 0.000 2.466 183 A HA 0.708 5.028 4.320 -0.000 0.000 0.284 183 A C -1.615 175.954 177.584 -0.024 0.000 1.049 183 A CA -0.356 51.646 52.037 -0.059 0.000 0.760 183 A CB 0.429 19.258 19.000 -0.286 0.000 1.274 183 A HN 0.781 nan 8.150 nan 0.000 0.412 184 Y N 2.515 122.865 120.300 0.084 0.000 2.387 184 Y HA 0.457 5.007 4.550 -0.000 0.000 0.336 184 Y C -1.546 174.402 175.900 0.081 0.000 1.067 184 Y CA -1.909 56.238 58.100 0.079 0.000 1.114 184 Y CB 1.329 39.804 38.460 0.025 0.000 1.208 184 Y HN 0.519 nan 8.280 nan 0.000 0.458 185 P HA -0.197 nan 4.420 nan 0.000 0.216 185 P C 0.384 177.637 177.300 -0.078 0.000 1.154 185 P CA 1.663 64.834 63.100 0.118 0.000 0.865 185 P CB 0.328 32.178 31.700 0.249 0.000 0.789 186 E N -1.095 119.116 120.200 0.019 0.000 2.502 186 E HA 0.302 4.652 4.350 -0.000 0.000 0.194 186 E C 0.876 177.467 176.600 -0.016 0.000 1.062 186 E CA 0.425 56.808 56.400 -0.030 0.000 0.867 186 E CB -0.827 28.863 29.700 -0.016 0.000 0.888 186 E HN 0.159 nan 8.360 nan 0.000 0.510 187 G N 1.517 110.342 108.800 0.041 0.000 2.978 187 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 187 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 187 G C -0.065 174.879 174.900 0.074 0.000 1.288 187 G CA -0.383 44.754 45.100 0.062 0.000 1.026 187 G HN 0.308 nan 8.290 nan 0.000 0.587 188 I N 0.574 121.218 120.570 0.123 0.000 4.483 188 I HA -0.209 3.961 4.170 -0.000 0.000 0.126 188 I C 0.175 176.398 176.117 0.177 0.000 1.103 188 I CA 1.930 63.324 61.300 0.157 0.000 2.686 188 I CB -0.200 37.925 38.000 0.207 0.000 1.678 188 I HN 1.206 nan 8.210 nan 0.000 0.331 189 D N 3.309 123.787 120.400 0.130 0.000 2.798 189 D HA 0.367 5.007 4.640 -0.000 0.000 0.265 189 D C -0.602 175.761 176.300 0.106 0.000 1.223 189 D CA 0.288 54.359 54.000 0.118 0.000 0.743 189 D CB 1.129 41.990 40.800 0.102 0.000 1.276 189 D HN 0.629 nan 8.370 nan 0.000 0.421 190 T N -1.273 113.346 114.554 0.109 0.000 2.788 190 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 190 T C 0.443 175.173 174.700 0.050 0.000 1.007 190 T CA -0.441 61.707 62.100 0.081 0.000 1.005 190 T CB 1.133 70.045 68.868 0.073 0.000 1.012 190 T HN 0.571 nan 8.240 nan 0.000 0.530 191 c N 0.172 118.795 118.600 0.038 0.000 3.311 191 c HA 0.432 5.002 4.570 -0.000 0.000 0.366 191 c C -0.946 173.083 174.090 -0.103 0.000 1.694 191 c CA -0.734 55.599 56.329 0.007 0.000 1.244 191 c CB 1.405 43.975 42.510 0.099 0.000 2.038 191 c HN 0.976 nan 8.230 nan 0.000 0.436 192 Q N 0.685 120.292 119.800 -0.322 0.000 2.315 192 Q HA 0.341 4.681 4.340 -0.000 0.000 0.289 192 Q C 1.041 176.799 176.000 -0.403 0.000 1.044 192 Q CA 1.516 57.015 55.803 -0.507 0.000 0.920 192 Q CB 0.063 28.168 28.738 -1.055 0.000 1.214 192 Q HN 1.570 nan 8.270 nan 0.000 0.392 193 G N 2.987 111.709 108.800 -0.129 0.000 2.234 193 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 193 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 193 G C 0.391 175.454 174.900 0.271 0.000 0.997 193 G CA 0.200 45.375 45.100 0.124 0.000 0.623 193 G HN 0.605 nan 8.290 nan 0.000 0.514 194 D N 0.927 121.408 120.400 0.135 0.000 2.360 194 D HA 0.211 4.851 4.640 -0.000 0.000 0.210 194 D C 1.127 177.482 176.300 0.091 0.000 1.047 194 D CA 0.532 54.619 54.000 0.145 0.000 0.854 194 D CB 0.287 41.142 40.800 0.092 0.000 0.936 194 D HN 0.340 nan 8.370 nan 0.000 0.514 195 S N -0.244 115.484 115.700 0.047 0.000 2.563 195 S HA 0.299 4.769 4.470 -0.000 0.000 0.294 195 S C 1.538 176.102 174.600 -0.059 0.000 1.279 195 S CA 0.829 59.033 58.200 0.006 0.000 1.069 195 S CB 1.010 64.216 63.200 0.011 0.000 0.828 195 S HN 0.487 nan 8.310 nan 0.000 0.497 196 G N 2.341 111.108 108.800 -0.055 0.000 2.258 196 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.233 196 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.233 196 G C 0.426 175.352 174.900 0.044 0.000 1.006 196 G CA -0.135 44.927 45.100 -0.063 0.000 0.620 196 G HN 1.115 nan 8.290 nan 0.000 0.511 197 G N 1.066 109.918 108.800 0.086 0.000 2.616 197 G HA2 0.603 4.563 3.960 -0.000 0.000 0.268 197 G HA3 0.603 4.563 3.960 -0.000 0.000 0.268 197 G C -2.013 172.969 174.900 0.136 0.000 1.213 197 G CA -0.226 44.947 45.100 0.122 0.000 0.926 197 G HN 0.373 nan 8.290 nan 0.000 0.523 198 P HA 0.332 nan 4.420 nan 0.000 0.284 198 P C -1.023 176.311 177.300 0.057 0.000 1.258 198 P CA -0.602 62.574 63.100 0.127 0.000 0.824 198 P CB 1.918 33.747 31.700 0.215 0.000 1.038 199 L N 3.386 124.620 121.223 0.018 0.000 2.325 199 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 199 L C -0.597 176.260 176.870 -0.021 0.000 1.004 199 L CA -0.333 54.429 54.840 -0.130 0.000 0.823 199 L CB 0.783 42.575 42.059 -0.445 0.000 1.236 199 L HN 0.342 nan 8.230 nan 0.000 0.415 200 M N 3.043 122.669 119.600 0.043 0.000 2.755 200 M HA 0.478 4.958 4.480 -0.000 0.000 0.298 200 M C -0.346 176.167 176.300 0.354 0.000 1.251 200 M CA -0.703 54.720 55.300 0.205 0.000 0.817 200 M CB 1.718 34.476 32.600 0.264 0.000 1.760 200 M HN 0.507 nan 8.290 nan 0.000 0.473 201 D N -0.033 120.256 120.400 -0.185 0.000 3.105 201 D HA 0.192 4.832 4.640 -0.000 0.000 0.291 201 D C -0.624 175.633 176.300 -0.071 0.000 1.218 201 D CA 0.887 54.833 54.000 -0.090 0.000 1.029 201 D CB 0.465 41.220 40.800 -0.074 0.000 1.207 201 D HN 0.671 nan 8.370 nan 0.000 0.437 202 S N -0.322 115.365 115.700 -0.021 0.000 3.960 202 S HA -0.275 4.195 4.470 -0.000 0.000 0.852 202 S C -0.596 173.989 174.600 -0.025 0.000 1.254 202 S CA 0.281 58.508 58.200 0.045 0.000 0.899 202 S CB -0.844 62.376 63.200 0.033 0.000 1.369 202 S HN 0.293 nan 8.310 nan 0.000 0.298 203 Y N 0.926 121.302 120.300 0.126 0.000 2.301 203 Y HA 0.505 5.055 4.550 -0.000 0.000 0.325 203 Y C 1.018 176.903 175.900 -0.025 0.000 1.203 203 Y CA -0.394 57.792 58.100 0.143 0.000 1.255 203 Y CB 0.823 39.517 38.460 0.389 0.000 1.232 203 Y HN 0.518 nan 8.280 nan 0.000 0.501 210 V N 0.442 120.396 119.914 0.066 0.000 3.608 210 V HA 0.763 4.883 4.120 -0.000 0.000 0.269 210 V C 0.773 176.916 176.094 0.082 0.000 1.245 210 V CA 1.379 63.725 62.300 0.078 0.000 1.138 210 V CB 0.563 32.412 31.823 0.044 0.000 0.841 210 V HN 0.993 nan 8.190 nan 0.000 0.451 211 G N -0.164 108.674 108.800 0.063 0.000 2.690 211 G HA2 0.722 4.681 3.960 -0.000 0.000 0.293 211 G HA3 0.722 4.681 3.960 -0.000 0.000 0.293 211 G C -1.571 173.429 174.900 0.166 0.000 1.399 211 G CA -0.877 44.285 45.100 0.103 0.000 0.890 211 G HN 0.196 nan 8.290 nan 0.000 0.485 212 I N 0.999 121.705 120.570 0.227 0.000 2.418 212 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 212 I C 0.260 176.514 176.117 0.228 0.000 1.008 212 I CA -0.639 60.779 61.300 0.196 0.000 1.104 212 I CB 2.239 40.290 38.000 0.084 0.000 1.264 212 I HN 0.283 nan 8.210 nan 0.000 0.438 213 T N 4.036 118.716 114.554 0.211 0.000 2.831 213 T HA 0.002 4.352 4.350 -0.000 0.000 0.291 213 T C 0.796 175.449 174.700 -0.078 0.000 0.981 213 T CA 0.443 62.512 62.100 -0.052 0.000 1.174 213 T CB 0.830 69.716 68.868 0.030 0.000 0.929 213 T HN 0.768 nan 8.240 nan 0.000 0.532 214 S N 3.336 118.911 115.700 -0.208 0.000 3.200 214 S HA 0.441 4.910 4.470 -0.000 0.000 0.209 214 S C -0.534 174.128 174.600 0.102 0.000 0.869 214 S CA -0.454 57.778 58.200 0.052 0.000 0.820 214 S CB 0.401 63.650 63.200 0.082 0.000 0.834 214 S HN 0.854 nan 8.310 nan 0.000 0.622 215 W N 0.093 121.242 121.300 -0.252 0.000 2.988 215 W HA 0.678 5.338 4.660 -0.000 0.000 0.355 215 W C -0.573 175.798 176.519 -0.247 0.000 1.233 215 W CA -0.621 56.570 57.345 -0.256 0.000 1.176 215 W CB 0.425 29.722 29.460 -0.272 0.000 1.477 215 W HN 0.540 nan 8.180 nan 0.000 0.582 216 G N 0.065 108.923 108.800 0.096 0.000 2.623 216 G HA2 0.531 4.491 3.960 -0.000 0.000 0.290 216 G HA3 0.531 4.491 3.960 -0.000 0.000 0.290 216 G C -2.166 172.939 174.900 0.341 0.000 1.437 216 G CA -0.669 44.456 45.100 0.042 0.000 0.798 216 G HN 0.493 nan 8.290 nan 0.000 0.488 220 c N 0.761 119.412 118.600 0.086 0.000 3.421 220 c HA 0.833 5.403 4.570 -0.000 0.000 0.194 220 c C 0.027 174.160 174.090 0.071 0.000 1.418 220 c CA -0.605 55.773 56.329 0.081 0.000 1.226 220 c CB -1.287 41.284 42.510 0.101 0.000 1.875 220 c HN 0.714 nan 8.230 nan 0.000 0.561 221 R N 0.283 120.785 120.500 0.003 0.000 4.162 221 R HA 0.370 4.710 4.340 -0.000 0.000 0.260 221 R C -0.776 175.454 176.300 -0.117 0.000 0.964 221 R CA -0.376 55.696 56.100 -0.047 0.000 1.072 221 R CB 0.067 30.339 30.300 -0.047 0.000 1.259 221 R HN 0.447 nan 8.270 nan 0.000 0.593 222 A N 2.020 124.749 122.820 -0.152 0.000 2.540 222 A HA 0.172 4.492 4.320 -0.000 0.000 0.239 222 A C 0.378 177.689 177.584 -0.456 0.000 1.061 222 A CA 0.802 52.690 52.037 -0.249 0.000 0.758 222 A CB -0.101 18.777 19.000 -0.204 0.000 0.991 222 A HN 0.793 nan 8.150 nan 0.000 0.502 223 K N 0.037 119.976 120.400 -0.769 0.000 3.130 223 K HA -0.171 4.149 4.320 -0.000 0.000 0.282 223 K C -0.401 175.668 176.600 -0.884 0.000 1.145 223 K CA 1.306 56.733 56.287 -1.434 0.000 0.831 223 K CB -0.924 30.650 32.500 -1.543 0.000 1.226 223 K HN 0.666 nan 8.250 nan 0.000 0.478 224 R N -0.305 119.885 120.500 -0.517 0.000 2.629 224 R HA 0.213 4.553 4.340 -0.000 0.000 0.277 224 R C -2.467 173.812 176.300 -0.034 0.000 1.637 224 R CA -1.487 54.356 56.100 -0.428 0.000 1.663 224 R CB 0.833 31.020 30.300 -0.189 0.000 1.228 224 R HN 0.135 nan 8.270 nan 0.000 0.632 225 P HA 0.118 nan 4.420 nan 0.000 0.279 225 P C 0.355 177.756 177.300 0.168 0.000 1.282 225 P CA -0.214 62.988 63.100 0.171 0.000 0.788 225 P CB 0.837 32.681 31.700 0.239 0.000 1.139 226 G N -0.592 108.274 108.800 0.110 0.000 2.406 226 G HA2 0.391 4.351 3.960 -0.000 0.000 0.251 226 G HA3 0.391 4.351 3.960 -0.000 0.000 0.251 226 G C -0.465 174.316 174.900 -0.198 0.000 1.271 226 G CA -0.320 44.724 45.100 -0.092 0.000 0.859 226 G HN 0.305 nan 8.290 nan 0.000 0.540 227 V N 3.016 122.511 119.914 -0.697 0.000 2.398 227 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 227 V C -0.774 174.877 176.094 -0.739 0.000 1.026 227 V CA -0.624 61.245 62.300 -0.717 0.000 0.868 227 V CB 0.592 31.499 31.823 -1.527 0.000 0.982 227 V HN 0.635 nan 8.190 nan 0.000 0.443 228 Y N 1.115 121.303 120.300 -0.187 0.000 2.549 228 Y HA 0.540 5.089 4.550 -0.000 0.000 0.339 228 Y C 0.800 176.694 175.900 -0.010 0.000 1.053 228 Y CA -0.895 57.164 58.100 -0.069 0.000 1.105 228 Y CB 1.822 40.259 38.460 -0.037 0.000 1.258 228 Y HN 0.491 nan 8.280 nan 0.000 0.478 229 T N 0.980 115.636 114.554 0.169 0.000 2.780 229 T HA 0.132 4.482 4.350 -0.000 0.000 0.294 229 T C 0.052 174.871 174.700 0.198 0.000 0.949 229 T CA -0.540 61.646 62.100 0.144 0.000 1.074 229 T CB 0.727 69.608 68.868 0.023 0.000 0.910 229 T HN 0.565 nan 8.240 nan 0.000 0.501 230 S N 2.780 118.627 115.700 0.245 0.000 2.443 230 S HA 0.075 4.545 4.470 -0.000 0.000 0.284 230 S C 1.850 176.647 174.600 0.327 0.000 1.206 230 S CA -0.353 58.000 58.200 0.256 0.000 1.074 230 S CB -0.033 63.322 63.200 0.258 0.000 0.963 230 S HN 0.862 nan 8.310 nan 0.000 0.501 231 T N 3.112 117.826 114.554 0.266 0.000 2.720 231 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 231 T C 1.410 176.276 174.700 0.277 0.000 1.037 231 T CA 1.378 63.638 62.100 0.266 0.000 1.144 231 T CB -0.770 68.209 68.868 0.185 0.000 0.864 231 T HN 0.842 nan 8.240 nan 0.000 0.444 232 W N 2.140 123.503 121.300 0.105 0.000 2.331 232 W HA -0.129 4.531 4.660 -0.000 0.000 0.291 232 W C 2.291 178.823 176.519 0.022 0.000 1.214 232 W CA 1.400 58.779 57.345 0.058 0.000 1.228 232 W CB -0.499 28.977 29.460 0.027 0.000 1.135 232 W HN 0.245 nan 8.180 nan 0.000 0.537 233 S N -1.044 114.639 115.700 -0.028 0.000 2.474 233 S HA -0.143 4.326 4.470 -0.000 0.000 0.235 233 S C 0.415 174.588 174.600 -0.712 0.000 0.997 233 S CA 0.932 58.867 58.200 -0.442 0.000 0.949 233 S CB -0.409 62.553 63.200 -0.396 0.000 0.766 233 S HN 0.395 nan 8.310 nan 0.000 0.517 234 Y N -0.008 120.230 120.300 -0.103 0.000 2.682 234 Y HA 0.427 4.977 4.550 -0.000 0.000 0.251 234 Y C 1.240 177.182 175.900 0.069 0.000 1.172 234 Y CA -0.534 57.580 58.100 0.023 0.000 1.186 234 Y CB -0.334 38.165 38.460 0.064 0.000 1.216 234 Y HN 0.079 nan 8.280 nan 0.000 0.540 235 L N -0.124 121.088 121.223 -0.018 0.000 2.042 235 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 235 L C 1.870 178.733 176.870 -0.012 0.000 1.076 235 L CA 1.374 56.201 54.840 -0.022 0.000 0.749 235 L CB -0.323 41.665 42.059 -0.119 0.000 0.893 235 L HN 0.356 nan 8.230 nan 0.000 0.432 236 N N -0.744 117.930 118.700 -0.043 0.000 2.142 236 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 236 N C 1.543 177.077 175.510 0.039 0.000 1.023 236 N CA 1.414 54.449 53.050 -0.026 0.000 0.852 236 N CB -0.423 38.036 38.487 -0.047 0.000 0.998 236 N HN 0.428 nan 8.380 nan 0.000 0.424 237 W N 2.267 123.548 121.300 -0.031 0.000 2.335 237 W HA -0.032 4.628 4.660 -0.000 0.000 0.311 237 W C 2.056 178.547 176.519 -0.046 0.000 1.213 237 W CA 1.161 58.513 57.345 0.011 0.000 1.274 237 W CB -0.470 29.106 29.460 0.194 0.000 1.148 237 W HN -0.068 nan 8.180 nan 0.000 0.498 238 I N 0.651 121.289 120.570 0.113 0.000 2.226 238 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 238 I C 2.602 178.509 176.117 -0.350 0.000 1.100 238 I CA 1.553 62.750 61.300 -0.172 0.000 1.374 238 I CB -1.117 36.897 38.000 0.023 0.000 1.057 238 I HN 0.104 nan 8.210 nan 0.000 0.413 239 A N 0.545 123.227 122.820 -0.229 0.000 1.933 239 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 239 A C 2.473 179.883 177.584 -0.291 0.000 1.175 239 A CA 2.103 53.989 52.037 -0.252 0.000 0.628 239 A CB -0.822 18.067 19.000 -0.185 0.000 0.814 239 A HN 0.528 nan 8.150 nan 0.000 0.444 240 S N -0.883 114.634 115.700 -0.306 0.000 2.447 240 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 240 S C 1.683 176.038 174.600 -0.409 0.000 1.006 240 S CA 1.353 59.365 58.200 -0.313 0.000 0.957 240 S CB -0.096 62.931 63.200 -0.289 0.000 0.773 240 S HN 0.469 nan 8.310 nan 0.000 0.507 241 K N 1.231 121.280 120.400 -0.585 0.000 2.244 241 K HA 0.355 4.675 4.320 -0.000 0.000 0.200 241 K C 2.007 178.223 176.600 -0.639 0.000 1.052 241 K CA 1.032 56.938 56.287 -0.635 0.000 0.980 241 K CB -0.288 31.669 32.500 -0.905 0.000 0.838 241 K HN 0.734 nan 8.250 nan 0.000 0.481 242 I N -3.177 116.981 120.570 -0.686 0.000 4.181 242 I HA 0.355 4.525 4.170 -0.000 0.000 0.331 242 I C 0.222 176.140 176.117 -0.331 0.000 1.312 242 I CA 0.005 60.909 61.300 -0.660 0.000 1.146 242 I CB 0.818 38.220 38.000 -0.997 0.000 1.074 242 I HN 0.044 nan 8.210 nan 0.000 0.402 243 G N 1.386 110.014 108.800 -0.287 0.000 3.067 243 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.686 243 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.686 243 G C 0.143 174.892 174.900 -0.251 0.000 1.119 243 G CA -0.175 44.799 45.100 -0.210 0.000 0.790 243 G HN 0.139 nan 8.290 nan 0.000 0.605 244 S N 1.043 116.581 115.700 -0.269 0.000 2.383 244 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 244 S C 2.589 176.807 174.600 -0.636 0.000 1.030 244 S CA 2.315 60.236 58.200 -0.466 0.000 1.002 244 S CB -0.265 62.707 63.200 -0.379 0.000 0.829 244 S HN 0.952 nan 8.310 nan 0.000 0.467 245 T N 2.374 116.739 114.554 -0.316 0.000 2.746 245 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 245 T C 2.193 176.812 174.700 -0.135 0.000 1.039 245 T CA 1.288 63.290 62.100 -0.164 0.000 1.142 245 T CB -0.531 68.311 68.868 -0.043 0.000 0.866 245 T HN 0.510 nan 8.240 nan 0.000 0.444 246 A N 0.968 123.706 122.820 -0.138 0.000 1.902 246 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 246 A C 2.574 180.096 177.584 -0.105 0.000 1.181 246 A CA 1.363 53.345 52.037 -0.092 0.000 0.623 246 A CB -1.011 17.931 19.000 -0.096 0.000 0.818 246 A HN 0.351 nan 8.150 nan 0.000 0.443 247 V N 0.063 119.867 119.914 -0.184 0.000 2.233 247 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 247 V C 2.281 178.349 176.094 -0.043 0.000 1.050 247 V CA 2.487 64.704 62.300 -0.139 0.000 1.010 247 V CB -1.501 30.220 31.823 -0.171 0.000 0.637 247 V HN 0.782 nan 8.190 nan 0.000 0.444 248 H N -0.980 118.079 119.070 -0.019 0.000 2.390 248 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 248 H C 2.269 177.595 175.328 -0.004 0.000 1.106 248 H CA 1.521 57.564 56.048 -0.008 0.000 1.297 248 H CB -0.179 29.579 29.762 -0.007 0.000 1.375 248 H HN 0.253 nan 8.280 nan 0.000 0.509 249 M N 0.837 120.490 119.600 0.088 0.000 2.374 249 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 249 M C 1.446 177.771 176.300 0.040 0.000 1.067 249 M CA 1.163 56.497 55.300 0.057 0.000 1.103 249 M CB -0.421 32.201 32.600 0.037 0.000 1.402 249 M HN 0.427 nan 8.290 nan 0.000 0.444 250 I N -2.672 117.917 120.570 0.031 0.000 3.762 250 I HA 0.295 4.465 4.170 -0.000 0.000 0.333 250 I C -0.341 175.784 176.117 0.014 0.000 1.566 250 I CA -0.385 60.923 61.300 0.013 0.000 1.129 250 I CB -0.073 37.926 38.000 -0.002 0.000 1.218 250 I HN -0.017 nan 8.210 nan 0.000 0.456 251 Q N 1.661 121.485 119.800 0.040 0.000 2.309 251 Q HA 0.631 4.971 4.340 -0.000 0.000 0.264 251 Q C -0.811 175.208 176.000 0.031 0.000 1.008 251 Q CA -0.871 54.959 55.803 0.045 0.000 0.853 251 Q CB 3.286 32.072 28.738 0.080 0.000 1.314 251 Q HN 0.386 nan 8.270 nan 0.000 0.448 252 L N 2.968 124.203 121.223 0.019 0.000 2.452 252 L HA 0.278 4.618 4.340 -0.000 0.000 0.267 252 L C -1.997 174.879 176.870 0.010 0.000 1.188 252 L CA -1.852 52.994 54.840 0.010 0.000 0.821 252 L CB 0.084 42.143 42.059 0.000 0.000 1.102 252 L HN 0.347 nan 8.230 nan 0.000 0.470 253 P HA -0.060 nan 4.420 nan 0.000 0.263 253 P C 0.114 177.411 177.300 -0.004 0.000 1.175 253 P CA 0.080 63.179 63.100 -0.001 0.000 0.761 253 P CB 0.315 32.014 31.700 -0.001 0.000 0.794 254 T N 0.000 114.548 114.554 -0.010 0.000 3.816 254 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 254 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 254 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 254 T HN 0.000 nan 8.240 nan 0.000 0.658