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 3pgd_1_E DATA FIRST_RESID 0 DATA SEQUENCE MGDTRPRFLW QLKFEcHFFN GTERVRLLER CIYNQEESVR FDSDVGEYRA DATA SEQUENCE VTELGRPDAE YWNSQKDLLE QRRAAVDTYc RHNYGVGESF TVQRRVEPKV DATA SEQUENCE TVYPSKTXXX XXXNLLVcSV SGFYPGSIEV RWFRNGQEEK AGVVSTGLIQ DATA SEQUENCE NGDWTFQTLV MLETVPRSGE VYTcQVEHPS VTSPLTVEWR A 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 G N 0.985 109.781 108.800 -0.007 0.000 2.938 1 G HA2 0.675 4.635 3.960 -0.000 0.000 0.258 1 G HA3 0.675 4.635 3.960 -0.000 0.000 0.258 1 G C -0.827 174.068 174.900 -0.009 0.000 1.356 1 G CA 0.047 45.143 45.100 -0.007 0.000 1.052 1 G HN 0.781 nan 8.290 nan 0.000 0.550 2 D N -1.697 118.698 120.400 -0.009 0.000 3.667 2 D HA -0.144 4.496 4.640 -0.000 0.000 0.252 2 D C 0.719 177.008 176.300 -0.019 0.000 1.035 2 D CA 0.751 54.746 54.000 -0.009 0.000 1.062 2 D CB -1.281 39.515 40.800 -0.007 0.000 0.948 2 D HN 0.291 nan 8.370 nan 0.000 0.418 3 T N 2.610 117.153 114.554 -0.019 0.000 3.219 3 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 3 T C 1.151 175.829 174.700 -0.037 0.000 1.099 3 T CA -0.169 61.913 62.100 -0.029 0.000 0.988 3 T CB -0.048 68.807 68.868 -0.021 0.000 0.999 3 T HN 0.193 nan 8.240 nan 0.000 0.550 4 R N 2.979 123.461 120.500 -0.030 0.000 2.583 4 R HA 0.070 4.410 4.340 -0.000 0.000 0.274 4 R C -2.216 174.030 176.300 -0.091 0.000 0.998 4 R CA -1.039 55.042 56.100 -0.032 0.000 1.081 4 R CB 0.007 30.303 30.300 -0.007 0.000 0.940 4 R HN 0.192 nan 8.270 nan 0.000 0.413 5 P HA 0.014 nan 4.420 nan 0.000 0.267 5 P C -0.663 176.316 177.300 -0.536 0.000 1.200 5 P CA 0.109 63.026 63.100 -0.304 0.000 0.772 5 P CB 0.676 32.205 31.700 -0.284 0.000 0.855 6 R N 1.595 121.736 120.500 -0.598 0.000 2.604 6 R HA 0.660 5.000 4.340 -0.000 0.000 0.287 6 R C -0.679 175.119 176.300 -0.837 0.000 0.970 6 R CA -0.450 55.319 56.100 -0.551 0.000 0.946 6 R CB 0.486 30.643 30.300 -0.239 0.000 1.127 6 R HN 0.380 nan 8.270 nan 0.000 0.473 7 F N 2.647 122.624 119.950 0.045 0.000 2.518 7 F HA 0.497 5.024 4.527 -0.000 0.000 0.323 7 F C -0.749 175.113 175.800 0.103 0.000 1.129 7 F CA -1.071 56.973 58.000 0.073 0.000 0.920 7 F CB 1.542 40.655 39.000 0.187 0.000 1.160 7 F HN 0.111 nan 8.300 nan 0.000 0.440 8 L N 4.372 125.716 121.223 0.202 0.000 2.385 8 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 8 L C -1.733 175.360 176.870 0.372 0.000 0.990 8 L CA -0.804 54.154 54.840 0.197 0.000 0.821 8 L CB 1.885 43.972 42.059 0.047 0.000 1.279 8 L HN 0.787 nan 8.230 nan 0.000 0.412 9 W N 6.656 128.057 121.300 0.168 0.000 2.683 9 W HA 0.531 5.191 4.660 -0.000 0.000 0.329 9 W C -1.634 174.957 176.519 0.120 0.000 1.037 9 W CA -0.540 56.920 57.345 0.192 0.000 1.232 9 W CB 1.978 31.561 29.460 0.204 0.000 1.390 9 W HN 0.582 nan 8.180 nan 0.000 0.465 10 Q N 4.899 124.391 119.800 -0.514 0.000 2.337 10 Q HA 0.451 4.791 4.340 -0.000 0.000 0.270 10 Q C -1.111 174.526 176.000 -0.604 0.000 1.043 10 Q CA -0.989 54.576 55.803 -0.397 0.000 0.794 10 Q CB 3.245 31.849 28.738 -0.223 0.000 1.281 10 Q HN 0.254 nan 8.270 nan 0.000 0.446 11 L N 2.657 123.666 121.223 -0.357 0.000 2.333 11 L HA 0.546 4.886 4.340 -0.000 0.000 0.280 11 L C -1.048 175.670 176.870 -0.253 0.000 1.004 11 L CA -0.331 54.305 54.840 -0.339 0.000 0.820 11 L CB 1.613 43.563 42.059 -0.182 0.000 1.247 11 L HN 0.623 nan 8.230 nan 0.000 0.416 12 K N 4.795 124.989 120.400 -0.343 0.000 2.426 12 K HA 0.489 4.808 4.320 -0.000 0.000 0.254 12 K C -1.445 174.942 176.600 -0.354 0.000 0.936 12 K CA -0.377 55.782 56.287 -0.214 0.000 0.801 12 K CB 2.053 34.489 32.500 -0.107 0.000 1.139 12 K HN 0.212 nan 8.250 nan 0.000 0.424 13 F N 2.280 122.291 119.950 0.102 0.000 2.332 13 F HA 0.233 4.760 4.527 -0.000 0.000 0.368 13 F C 0.202 176.104 175.800 0.169 0.000 1.110 13 F CA -0.685 57.415 58.000 0.166 0.000 1.087 13 F CB 1.228 40.364 39.000 0.227 0.000 1.235 13 F HN 0.314 nan 8.300 nan 0.000 0.470 14 E N 2.846 123.201 120.200 0.258 0.000 2.081 14 E HA 0.303 4.653 4.350 -0.000 0.000 0.281 14 E C -1.004 175.662 176.600 0.109 0.000 0.986 14 E CA -0.568 55.907 56.400 0.125 0.000 0.796 14 E CB 0.981 30.762 29.700 0.135 0.000 1.085 14 E HN 0.466 nan 8.360 nan 0.000 0.398 15 c N 4.307 122.879 118.600 -0.048 0.000 2.349 15 c HA 0.177 4.747 4.570 -0.000 0.000 0.348 15 c C 0.222 173.963 174.090 -0.581 0.000 1.223 15 c CA -0.580 55.583 56.329 -0.276 0.000 1.746 15 c CB -0.997 41.330 42.510 -0.305 0.000 2.360 15 c HN 0.652 nan 8.230 nan 0.000 0.533 16 H N 3.001 121.758 119.070 -0.522 0.000 2.519 16 H HA 0.346 4.902 4.556 -0.000 0.000 0.316 16 H C -0.756 174.048 175.328 -0.874 0.000 1.065 16 H CA 0.022 55.742 56.048 -0.547 0.000 1.264 16 H CB 0.876 30.471 29.762 -0.279 0.000 1.413 16 H HN 0.520 nan 8.280 nan 0.000 0.465 17 F N 3.146 122.838 119.950 -0.430 0.000 2.443 17 F HA 0.347 4.874 4.527 -0.000 0.000 0.335 17 F C -0.326 175.077 175.800 -0.662 0.000 1.104 17 F CA -0.796 56.974 58.000 -0.383 0.000 1.013 17 F CB 1.014 39.971 39.000 -0.071 0.000 1.136 17 F HN 0.330 nan 8.300 nan 0.000 0.470 18 F N 2.085 122.146 119.950 0.186 0.000 2.507 18 F HA 0.369 4.896 4.527 -0.000 0.000 0.328 18 F C -0.078 175.763 175.800 0.068 0.000 1.136 18 F CA -1.433 56.633 58.000 0.109 0.000 0.930 18 F CB 1.304 40.340 39.000 0.061 0.000 1.166 18 F HN 0.446 nan 8.300 nan 0.000 0.436 19 N N 2.178 121.000 118.700 0.203 0.000 2.714 19 N HA -0.184 4.555 4.740 -0.000 0.000 0.253 19 N C 0.710 176.249 175.510 0.049 0.000 1.024 19 N CA 1.105 54.221 53.050 0.111 0.000 0.726 19 N CB -1.047 37.498 38.487 0.097 0.000 0.908 19 N HN 1.217 nan 8.380 nan 0.000 0.542 20 G N 0.017 108.831 108.800 0.024 0.000 2.591 20 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.298 20 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.298 20 G C 0.920 175.632 174.900 -0.314 0.000 1.195 20 G CA 0.931 45.916 45.100 -0.192 0.000 0.989 20 G HN 0.386 nan 8.290 nan 0.000 0.551 21 T N 1.308 115.640 114.554 -0.370 0.000 3.118 21 T HA 0.134 4.484 4.350 -0.000 0.000 0.260 21 T C 1.850 176.531 174.700 -0.032 0.000 1.139 21 T CA 1.538 63.506 62.100 -0.219 0.000 1.085 21 T CB 0.007 68.748 68.868 -0.213 0.000 0.934 21 T HN 0.541 nan 8.240 nan 0.000 0.518 22 E N 1.273 121.474 120.200 0.002 0.000 2.038 22 E HA -0.098 4.251 4.350 -0.000 0.000 0.195 22 E C 1.225 177.872 176.600 0.078 0.000 1.000 22 E CA 0.859 57.283 56.400 0.040 0.000 0.803 22 E CB 0.245 29.974 29.700 0.048 0.000 0.750 22 E HN 0.213 nan 8.360 nan 0.000 0.448 23 R N 0.275 120.870 120.500 0.157 0.000 2.480 23 R HA 0.386 4.725 4.340 -0.000 0.000 0.306 23 R C -1.715 174.760 176.300 0.292 0.000 0.958 23 R CA -0.413 55.808 56.100 0.202 0.000 0.861 23 R CB 1.832 32.247 30.300 0.192 0.000 1.171 23 R HN -0.050 nan 8.270 nan 0.000 0.445 24 V N 4.625 124.637 119.914 0.163 0.000 2.656 24 V HA 0.560 4.679 4.120 -0.000 0.000 0.307 24 V C -0.385 175.754 176.094 0.075 0.000 1.051 24 V CA -0.870 61.468 62.300 0.064 0.000 0.893 24 V CB 2.044 33.851 31.823 -0.027 0.000 0.999 24 V HN 0.678 nan 8.190 nan 0.000 0.426 25 R N 3.409 123.948 120.500 0.065 0.000 2.561 25 R HA 0.710 5.049 4.340 -0.000 0.000 0.297 25 R C -2.036 174.300 176.300 0.060 0.000 0.969 25 R CA -0.750 55.388 56.100 0.064 0.000 0.879 25 R CB 1.956 32.311 30.300 0.092 0.000 1.178 25 R HN 0.590 nan 8.270 nan 0.000 0.445 26 L N 5.555 126.825 121.223 0.079 0.000 2.313 26 L HA 0.483 4.823 4.340 -0.000 0.000 0.283 26 L C -1.656 175.310 176.870 0.159 0.000 1.013 26 L CA -0.348 54.594 54.840 0.171 0.000 0.816 26 L CB 1.518 43.733 42.059 0.261 0.000 1.236 26 L HN 0.593 nan 8.230 nan 0.000 0.419 27 L N 5.042 126.391 121.223 0.210 0.000 2.298 27 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 27 L C -0.259 176.720 176.870 0.182 0.000 1.013 27 L CA -0.398 54.532 54.840 0.150 0.000 0.824 27 L CB 1.709 43.846 42.059 0.130 0.000 1.221 27 L HN 0.680 nan 8.230 nan 0.000 0.418 28 E N 4.967 125.279 120.200 0.187 0.000 2.081 28 E HA 0.330 4.680 4.350 -0.000 0.000 0.281 28 E C -0.849 175.750 176.600 -0.001 0.000 0.986 28 E CA -0.628 55.789 56.400 0.028 0.000 0.796 28 E CB 0.761 30.551 29.700 0.151 0.000 1.085 28 E HN 0.488 nan 8.360 nan 0.000 0.398 29 R N 3.307 123.735 120.500 -0.119 0.000 2.445 29 R HA 0.456 4.796 4.340 -0.000 0.000 0.308 29 R C -1.005 175.197 176.300 -0.164 0.000 0.961 29 R CA -0.700 55.358 56.100 -0.070 0.000 0.862 29 R CB 1.455 31.721 30.300 -0.057 0.000 1.144 29 R HN 0.444 nan 8.270 nan 0.000 0.447 30 C N 4.206 123.452 119.300 -0.090 0.000 2.298 30 C HA 0.590 5.050 4.460 -0.000 0.000 0.323 30 C C -0.237 174.553 174.990 -0.334 0.000 1.284 30 C CA -0.821 58.023 59.018 -0.291 0.000 1.577 30 C CB -0.308 27.486 27.740 0.091 0.000 2.249 30 C HN 0.701 nan 8.230 nan 0.000 0.497 31 I N 3.425 123.627 120.570 -0.613 0.000 2.447 31 I HA 0.323 4.492 4.170 -0.000 0.000 0.287 31 I C -0.723 175.306 176.117 -0.148 0.000 1.023 31 I CA -0.408 60.734 61.300 -0.265 0.000 1.083 31 I CB 1.013 38.900 38.000 -0.189 0.000 1.245 31 I HN 0.592 nan 8.210 nan 0.000 0.434 32 Y N 6.527 126.877 120.300 0.084 0.000 2.341 32 Y HA 0.400 4.950 4.550 -0.000 0.000 0.337 32 Y C 0.601 176.608 175.900 0.179 0.000 1.014 32 Y CA -1.047 57.241 58.100 0.312 0.000 1.111 32 Y CB 0.905 39.632 38.460 0.445 0.000 1.194 32 Y HN 0.642 nan 8.280 nan 0.000 0.462 33 N N 5.220 123.682 118.700 -0.396 0.000 2.707 33 N HA -0.315 4.425 4.740 -0.000 0.000 0.253 33 N C 0.395 175.821 175.510 -0.141 0.000 0.998 33 N CA 1.631 54.468 53.050 -0.355 0.000 0.751 33 N CB -0.861 37.286 38.487 -0.566 0.000 0.920 33 N HN 0.934 nan 8.380 nan 0.000 0.539 34 Q N -2.636 117.119 119.800 -0.075 0.000 2.324 34 Q HA -0.268 4.072 4.340 -0.000 0.000 0.200 34 Q C -1.227 174.764 176.000 -0.015 0.000 0.645 34 Q CA 1.631 57.408 55.803 -0.043 0.000 1.377 34 Q CB -0.717 27.995 28.738 -0.043 0.000 1.486 34 Q HN 0.699 nan 8.270 nan 0.000 0.796 35 E N 1.263 121.473 120.200 0.016 0.000 2.158 35 E HA 0.266 4.615 4.350 -0.000 0.000 0.271 35 E C -0.705 175.937 176.600 0.069 0.000 0.911 35 E CA -0.384 56.045 56.400 0.049 0.000 0.767 35 E CB 1.474 31.221 29.700 0.079 0.000 1.120 35 E HN 0.210 nan 8.360 nan 0.000 0.405 36 E N 1.828 122.054 120.200 0.042 0.000 2.344 36 E HA 0.033 4.383 4.350 -0.000 0.000 0.270 36 E C 0.180 176.833 176.600 0.088 0.000 1.021 36 E CA 0.099 56.523 56.400 0.040 0.000 0.887 36 E CB 0.619 30.332 29.700 0.021 0.000 0.997 36 E HN 0.570 nan 8.360 nan 0.000 0.429 37 S N 3.102 118.879 115.700 0.127 0.000 2.575 37 S HA 0.179 4.649 4.470 -0.000 0.000 0.230 37 S C 0.215 174.908 174.600 0.156 0.000 1.062 37 S CA -0.130 58.165 58.200 0.158 0.000 0.913 37 S CB 1.089 64.427 63.200 0.230 0.000 0.837 37 S HN 0.343 nan 8.310 nan 0.000 0.487 38 V N 1.981 122.011 119.914 0.193 0.000 3.098 38 V HA 0.770 4.890 4.120 -0.000 0.000 0.294 38 V C -2.183 174.089 176.094 0.296 0.000 1.351 38 V CA -0.944 61.503 62.300 0.245 0.000 0.999 38 V CB 2.290 34.281 31.823 0.279 0.000 1.104 38 V HN 0.791 nan 8.190 nan 0.000 0.438 39 R N 4.220 124.908 120.500 0.314 0.000 2.764 39 R HA 0.732 5.072 4.340 -0.000 0.000 0.270 39 R C -1.904 174.560 176.300 0.273 0.000 1.014 39 R CA -0.701 55.565 56.100 0.278 0.000 0.904 39 R CB 1.757 32.129 30.300 0.119 0.000 1.236 39 R HN 0.702 nan 8.270 nan 0.000 0.466 40 F N 1.748 121.664 119.950 -0.056 0.000 2.426 40 F HA 0.414 4.940 4.527 -0.000 0.000 0.348 40 F C -1.054 174.663 175.800 -0.138 0.000 1.124 40 F CA -0.778 57.023 58.000 -0.332 0.000 1.008 40 F CB 1.676 40.192 39.000 -0.807 0.000 1.139 40 F HN 0.633 nan 8.300 nan 0.000 0.452 41 D N 3.628 123.566 120.400 -0.770 0.000 2.414 41 D HA 0.133 4.773 4.640 -0.000 0.000 0.232 41 D C 0.976 176.757 176.300 -0.864 0.000 1.070 41 D CA 0.007 53.662 54.000 -0.575 0.000 0.839 41 D CB 1.835 42.451 40.800 -0.308 0.000 1.079 41 D HN 0.605 nan 8.370 nan 0.000 0.521 42 S N 2.953 118.281 115.700 -0.621 0.000 2.420 42 S HA -0.221 4.249 4.470 -0.000 0.000 0.237 42 S C 1.158 175.605 174.600 -0.255 0.000 1.023 42 S CA 1.049 59.016 58.200 -0.388 0.000 0.991 42 S CB -0.025 63.155 63.200 -0.033 0.000 0.792 42 S HN 0.428 nan 8.310 nan 0.000 0.488 43 D N 0.884 121.151 120.400 -0.221 0.000 2.219 43 D HA 0.032 4.671 4.640 -0.000 0.000 0.205 43 D C 1.929 178.133 176.300 -0.160 0.000 0.970 43 D CA 0.830 54.740 54.000 -0.150 0.000 0.851 43 D CB -0.166 40.558 40.800 -0.126 0.000 0.943 43 D HN 0.413 nan 8.370 nan 0.000 0.488 44 V N -0.781 118.991 119.914 -0.236 0.000 2.685 44 V HA 0.170 4.290 4.120 -0.000 0.000 0.244 44 V C 1.844 177.834 176.094 -0.172 0.000 1.054 44 V CA 1.167 63.356 62.300 -0.186 0.000 1.076 44 V CB 0.048 31.762 31.823 -0.181 0.000 0.725 44 V HN 0.364 nan 8.190 nan 0.000 0.467 45 G N 1.151 109.765 108.800 -0.311 0.000 2.157 45 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 45 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 45 G C 0.098 175.091 174.900 0.156 0.000 0.982 45 G CA 0.428 45.475 45.100 -0.087 0.000 0.650 45 G HN 0.773 nan 8.290 nan 0.000 0.527 46 E N -1.296 118.924 120.200 0.035 0.000 2.416 46 E HA 0.536 4.886 4.350 -0.000 0.000 0.280 46 E C -0.928 175.801 176.600 0.214 0.000 1.055 46 E CA -1.327 55.238 56.400 0.276 0.000 0.825 46 E CB 0.559 30.384 29.700 0.209 0.000 1.312 46 E HN 0.145 nan 8.360 nan 0.000 0.452 47 Y N 0.823 121.360 120.300 0.395 0.000 2.480 47 Y HA 0.269 4.818 4.550 -0.000 0.000 0.338 47 Y C 0.632 176.651 175.900 0.199 0.000 1.220 47 Y CA 0.213 58.520 58.100 0.345 0.000 1.430 47 Y CB 0.687 39.392 38.460 0.408 0.000 1.311 47 Y HN 0.191 nan 8.280 nan 0.000 0.575 48 R N 1.436 122.119 120.500 0.306 0.000 2.628 48 R HA 0.599 4.939 4.340 -0.000 0.000 0.288 48 R C -0.964 175.440 176.300 0.173 0.000 0.980 48 R CA -1.206 55.002 56.100 0.179 0.000 0.891 48 R CB 1.893 32.247 30.300 0.091 0.000 1.188 48 R HN 0.741 nan 8.270 nan 0.000 0.450 49 A N 2.081 124.974 122.820 0.122 0.000 2.450 49 A HA 0.285 4.605 4.320 -0.000 0.000 0.255 49 A C 0.977 178.610 177.584 0.082 0.000 1.096 49 A CA -0.299 51.795 52.037 0.096 0.000 0.778 49 A CB 0.486 19.521 19.000 0.060 0.000 1.031 49 A HN 0.493 nan 8.150 nan 0.000 0.494 50 V N 2.040 122.006 119.914 0.087 0.000 2.795 50 V HA 0.060 4.180 4.120 -0.000 0.000 0.243 50 V C 1.403 177.533 176.094 0.060 0.000 1.069 50 V CA 1.898 64.239 62.300 0.069 0.000 1.089 50 V CB -0.444 31.423 31.823 0.073 0.000 0.756 50 V HN 1.067 nan 8.190 nan 0.000 0.471 51 T N -3.609 110.986 114.554 0.068 0.000 2.858 51 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 51 T C 0.647 175.376 174.700 0.047 0.000 1.052 51 T CA -0.469 61.667 62.100 0.059 0.000 1.009 51 T CB 2.257 71.170 68.868 0.076 0.000 1.241 51 T HN 0.102 nan 8.240 nan 0.000 0.542 52 E N -0.108 120.114 120.200 0.037 0.000 2.077 52 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 52 E C 1.961 178.566 176.600 0.008 0.000 0.989 52 E CA 0.865 57.276 56.400 0.019 0.000 0.800 52 E CB -0.317 29.392 29.700 0.015 0.000 0.746 52 E HN 0.488 nan 8.360 nan 0.000 0.452 53 L N 0.164 121.400 121.223 0.022 0.000 2.261 53 L HA -0.138 4.201 4.340 -0.000 0.000 0.216 53 L C 2.254 179.116 176.870 -0.013 0.000 1.114 53 L CA 0.977 55.818 54.840 0.001 0.000 0.777 53 L CB -0.314 41.769 42.059 0.040 0.000 0.910 53 L HN 0.237 nan 8.230 nan 0.000 0.440 54 G N -1.382 107.430 108.800 0.020 0.000 2.777 54 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.211 54 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.211 54 G C 1.652 176.526 174.900 -0.043 0.000 1.149 54 G CA -0.251 44.855 45.100 0.011 0.000 0.785 54 G HN 0.190 nan 8.290 nan 0.000 0.536 55 R N 0.664 121.143 120.500 -0.035 0.000 2.083 55 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 55 R C -0.190 176.062 176.300 -0.081 0.000 1.137 55 R CA 1.797 57.876 56.100 -0.035 0.000 0.951 55 R CB -0.731 29.557 30.300 -0.020 0.000 0.851 55 R HN 0.293 nan 8.270 nan 0.000 0.434 56 P HA -0.139 nan 4.420 nan 0.000 0.216 56 P C 0.250 177.395 177.300 -0.258 0.000 1.150 56 P CA 1.350 64.349 63.100 -0.168 0.000 0.837 56 P CB -0.029 31.551 31.700 -0.200 0.000 0.786 57 D N -0.563 119.591 120.400 -0.410 0.000 2.123 57 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 57 D C 2.017 177.903 176.300 -0.690 0.000 0.976 57 D CA 1.300 54.767 54.000 -0.887 0.000 0.831 57 D CB -0.606 39.435 40.800 -1.266 0.000 0.974 57 D HN 0.060 nan 8.370 nan 0.000 0.469 58 A N 1.905 124.570 122.820 -0.258 0.000 1.859 58 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 58 A C 2.112 179.725 177.584 0.048 0.000 1.198 58 A CA 1.851 53.904 52.037 0.028 0.000 0.629 58 A CB -0.766 18.296 19.000 0.104 0.000 0.830 58 A HN 0.227 nan 8.150 nan 0.000 0.446 59 E N -1.706 118.499 120.200 0.009 0.000 2.038 59 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 59 E C 2.011 178.653 176.600 0.070 0.000 1.000 59 E CA 1.671 58.098 56.400 0.045 0.000 0.803 59 E CB -0.442 29.272 29.700 0.024 0.000 0.750 59 E HN 0.749 nan 8.360 nan 0.000 0.448 60 Y N 0.575 120.789 120.300 -0.144 0.000 2.145 60 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 60 Y C 1.839 177.761 175.900 0.036 0.000 1.145 60 Y CA 1.372 59.399 58.100 -0.121 0.000 1.148 60 Y CB -0.371 37.923 38.460 -0.277 0.000 0.981 60 Y HN 0.118 nan 8.280 nan 0.000 0.507 61 W N 0.699 121.856 121.300 -0.239 0.000 2.409 61 W HA -0.137 4.523 4.660 -0.000 0.000 0.299 61 W C 2.228 178.659 176.519 -0.147 0.000 1.203 61 W CA 1.139 58.258 57.345 -0.378 0.000 1.298 61 W CB -1.477 27.605 29.460 -0.631 0.000 1.127 61 W HN 0.139 nan 8.180 nan 0.000 0.528 62 N N 0.436 119.270 118.700 0.224 0.000 2.149 62 N HA -0.173 4.566 4.740 -0.000 0.000 0.188 62 N C 1.840 177.421 175.510 0.117 0.000 1.019 62 N CA 2.147 55.330 53.050 0.221 0.000 0.857 62 N CB -1.005 37.613 38.487 0.218 0.000 0.997 62 N HN 0.138 nan 8.380 nan 0.000 0.426 63 S N -0.021 115.721 115.700 0.070 0.000 2.500 63 S HA -0.090 4.380 4.470 -0.000 0.000 0.239 63 S C 0.788 175.395 174.600 0.010 0.000 0.989 63 S CA 0.515 58.741 58.200 0.043 0.000 0.951 63 S CB -0.220 63.011 63.200 0.053 0.000 0.759 63 S HN 0.318 nan 8.310 nan 0.000 0.523 64 Q N 1.037 120.826 119.800 -0.019 0.000 2.963 64 Q HA 0.303 4.643 4.340 -0.000 0.000 0.262 64 Q C 0.484 176.480 176.000 -0.007 0.000 1.318 64 Q CA -0.558 55.221 55.803 -0.040 0.000 1.089 64 Q CB 0.679 29.351 28.738 -0.110 0.000 1.424 64 Q HN 0.229 nan 8.270 nan 0.000 0.560 65 K N 1.118 121.526 120.400 0.012 0.000 2.281 65 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 65 K C 1.168 177.773 176.600 0.007 0.000 1.046 65 K CA 1.161 57.462 56.287 0.023 0.000 0.938 65 K CB 0.092 32.608 32.500 0.027 0.000 0.737 65 K HN 0.643 nan 8.250 nan 0.000 0.458 66 D N 0.452 120.846 120.400 -0.009 0.000 2.234 66 D HA -0.133 4.507 4.640 -0.000 0.000 0.205 66 D C 1.977 178.254 176.300 -0.037 0.000 0.962 66 D CA 0.565 54.553 54.000 -0.020 0.000 0.855 66 D CB -0.346 40.440 40.800 -0.024 0.000 0.951 66 D HN 0.178 nan 8.370 nan 0.000 0.500 67 L N 0.179 121.373 121.223 -0.049 0.000 2.049 67 L HA -0.022 4.318 4.340 -0.000 0.000 0.203 67 L C 2.900 179.721 176.870 -0.083 0.000 1.074 67 L CA 0.403 55.194 54.840 -0.080 0.000 0.749 67 L CB -0.452 41.543 42.059 -0.107 0.000 0.907 67 L HN -0.035 nan 8.230 nan 0.000 0.439 68 L N -0.115 121.092 121.223 -0.028 0.000 2.103 68 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 68 L C 2.574 179.418 176.870 -0.044 0.000 1.080 68 L CA 1.541 56.367 54.840 -0.023 0.000 0.764 68 L CB -0.425 41.680 42.059 0.077 0.000 0.890 68 L HN 0.399 nan 8.230 nan 0.000 0.435 69 E N -0.914 119.272 120.200 -0.023 0.000 2.046 69 E HA -0.239 4.111 4.350 -0.000 0.000 0.190 69 E C 2.148 178.724 176.600 -0.040 0.000 0.982 69 E CA 0.657 57.050 56.400 -0.012 0.000 0.800 69 E CB -0.057 29.642 29.700 -0.002 0.000 0.756 69 E HN 0.398 nan 8.360 nan 0.000 0.449 70 Q N 1.080 120.839 119.800 -0.068 0.000 2.096 70 Q HA -0.252 4.088 4.340 -0.000 0.000 0.208 70 Q C 2.107 178.035 176.000 -0.119 0.000 0.993 70 Q CA 1.514 57.264 55.803 -0.088 0.000 0.862 70 Q CB -0.034 28.639 28.738 -0.109 0.000 0.915 70 Q HN 0.098 nan 8.270 nan 0.000 0.416 71 R N 0.255 120.629 120.500 -0.210 0.000 2.073 71 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 71 R C 2.410 178.632 176.300 -0.130 0.000 1.134 71 R CA 1.402 57.290 56.100 -0.354 0.000 0.952 71 R CB -0.583 29.167 30.300 -0.916 0.000 0.850 71 R HN 0.371 nan 8.270 nan 0.000 0.433 72 R N 0.132 120.630 120.500 -0.004 0.000 2.127 72 R HA -0.065 4.275 4.340 -0.000 0.000 0.238 72 R C 2.130 178.495 176.300 0.109 0.000 1.134 72 R CA 1.381 57.584 56.100 0.173 0.000 0.975 72 R CB -0.324 30.064 30.300 0.147 0.000 0.865 72 R HN 0.185 nan 8.270 nan 0.000 0.447 73 A N 1.021 123.872 122.820 0.051 0.000 2.066 73 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 73 A C 2.293 179.919 177.584 0.070 0.000 1.157 73 A CA 1.173 53.239 52.037 0.049 0.000 0.670 73 A CB -0.328 18.684 19.000 0.019 0.000 0.804 73 A HN 0.362 nan 8.150 nan 0.000 0.453 74 A N 0.314 123.176 122.820 0.070 0.000 2.024 74 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 74 A C 2.264 179.967 177.584 0.199 0.000 1.164 74 A CA 1.965 54.070 52.037 0.113 0.000 0.643 74 A CB -1.263 17.774 19.000 0.062 0.000 0.806 74 A HN 1.199 nan 8.150 nan 0.000 0.451 75 V N -2.207 117.808 119.914 0.167 0.000 2.568 75 V HA -0.246 3.874 4.120 -0.000 0.000 0.253 75 V C 1.586 177.757 176.094 0.129 0.000 1.072 75 V CA 2.531 64.914 62.300 0.138 0.000 1.084 75 V CB -0.653 31.232 31.823 0.103 0.000 0.676 75 V HN 0.493 nan 8.190 nan 0.000 0.469 76 D N 0.950 121.424 120.400 0.122 0.000 2.269 76 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 76 D C 2.424 178.811 176.300 0.147 0.000 0.962 76 D CA 1.889 55.960 54.000 0.119 0.000 0.884 76 D CB -0.058 40.794 40.800 0.087 0.000 1.023 76 D HN 0.716 nan 8.370 nan 0.000 0.484 77 T N -1.706 112.928 114.554 0.132 0.000 3.055 77 T HA -0.087 4.262 4.350 -0.000 0.000 0.265 77 T C 1.537 176.340 174.700 0.172 0.000 1.111 77 T CA 0.620 62.785 62.100 0.108 0.000 1.118 77 T CB 0.095 68.990 68.868 0.046 0.000 0.909 77 T HN 0.123 nan 8.240 nan 0.000 0.501 78 Y N -0.350 119.992 120.300 0.070 0.000 3.105 78 Y HA 0.301 4.851 4.550 -0.000 0.000 0.216 78 Y C 2.325 178.334 175.900 0.181 0.000 0.943 78 Y CA -0.859 57.289 58.100 0.080 0.000 1.535 78 Y CB -0.227 38.231 38.460 -0.003 0.000 1.475 78 Y HN 0.141 nan 8.280 nan 0.000 0.435 79 c N 2.199 120.824 118.600 0.042 0.000 2.386 79 c HA -0.170 4.400 4.570 -0.000 0.000 0.279 79 c C 2.685 176.951 174.090 0.293 0.000 1.208 79 c CA 1.979 58.322 56.329 0.024 0.000 1.747 79 c CB -1.226 41.279 42.510 -0.009 0.000 2.046 79 c HN 0.551 nan 8.230 nan 0.000 0.453 80 R N -0.568 120.090 120.500 0.264 0.000 2.075 80 R HA -0.138 4.201 4.340 -0.000 0.000 0.232 80 R C 2.111 178.528 176.300 0.195 0.000 1.126 80 R CA 1.795 58.046 56.100 0.251 0.000 0.963 80 R CB -0.675 29.714 30.300 0.148 0.000 0.858 80 R HN 0.750 nan 8.270 nan 0.000 0.435 81 H N 1.144 120.279 119.070 0.109 0.000 2.289 81 H HA -0.112 4.444 4.556 -0.000 0.000 0.296 81 H C 1.777 177.146 175.328 0.069 0.000 1.091 81 H CA 2.094 58.191 56.048 0.083 0.000 1.274 81 H CB -0.026 29.784 29.762 0.081 0.000 1.364 81 H HN 0.073 nan 8.280 nan 0.000 0.490 82 N N -0.480 118.296 118.700 0.127 0.000 2.120 82 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 82 N C 1.676 177.148 175.510 -0.063 0.000 1.024 82 N CA 1.287 54.352 53.050 0.026 0.000 0.852 82 N CB -0.793 37.674 38.487 -0.033 0.000 1.003 82 N HN 0.439 nan 8.380 nan 0.000 0.424 83 Y N 1.281 121.483 120.300 -0.163 0.000 2.081 83 Y HA -0.206 4.343 4.550 -0.000 0.000 0.280 83 Y C 2.334 178.048 175.900 -0.309 0.000 1.163 83 Y CA 2.116 59.979 58.100 -0.394 0.000 1.135 83 Y CB -0.810 37.286 38.460 -0.607 0.000 0.970 83 Y HN 0.071 nan 8.280 nan 0.000 0.498 84 G N -0.955 107.878 108.800 0.054 0.000 2.422 84 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 84 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 84 G C 1.674 176.495 174.900 -0.131 0.000 1.146 84 G CA 1.389 46.473 45.100 -0.026 0.000 0.769 84 G HN 0.385 nan 8.290 nan 0.000 0.547 85 V N 1.085 120.889 119.914 -0.183 0.000 2.427 85 V HA 0.005 4.125 4.120 -0.000 0.000 0.248 85 V C 2.918 178.985 176.094 -0.045 0.000 1.051 85 V CA 1.955 64.192 62.300 -0.106 0.000 1.048 85 V CB -0.636 31.133 31.823 -0.090 0.000 0.666 85 V HN 0.443 nan 8.190 nan 0.000 0.456 86 G N -0.824 107.822 108.800 -0.257 0.000 2.545 86 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.212 86 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.212 86 G C 1.355 175.699 174.900 -0.926 0.000 1.144 86 G CA 0.613 45.315 45.100 -0.664 0.000 0.813 86 G HN 0.539 nan 8.290 nan 0.000 0.531 87 E N 1.560 121.383 120.200 -0.628 0.000 2.095 87 E HA -0.360 3.990 4.350 -0.000 0.000 0.212 87 E C 2.551 178.933 176.600 -0.363 0.000 1.044 87 E CA 2.372 58.451 56.400 -0.535 0.000 0.857 87 E CB -0.430 29.068 29.700 -0.338 0.000 0.764 87 E HN 0.408 nan 8.360 nan 0.000 0.462 88 S N -0.127 115.451 115.700 -0.202 0.000 2.380 88 S HA -0.237 4.232 4.470 -0.000 0.000 0.229 88 S C 1.691 176.284 174.600 -0.011 0.000 1.043 88 S CA 1.825 60.001 58.200 -0.041 0.000 1.038 88 S CB -0.843 62.406 63.200 0.081 0.000 0.872 88 S HN 0.554 nan 8.310 nan 0.000 0.456 89 F N 0.628 120.484 119.950 -0.156 0.000 2.682 89 F HA 0.491 5.018 4.527 -0.000 0.000 0.308 89 F C 1.621 177.266 175.800 -0.258 0.000 1.093 89 F CA 0.087 57.964 58.000 -0.205 0.000 1.244 89 F CB -0.144 38.704 39.000 -0.253 0.000 1.052 89 F HN 0.366 nan 8.300 nan 0.000 0.573 90 T N -3.460 110.802 114.554 -0.486 0.000 3.361 90 T HA 0.115 4.465 4.350 -0.000 0.000 0.241 90 T C 1.539 176.229 174.700 -0.016 0.000 0.998 90 T CA 0.838 62.781 62.100 -0.261 0.000 1.215 90 T CB -0.737 67.911 68.868 -0.367 0.000 1.196 90 T HN -0.045 nan 8.240 nan 0.000 0.376 91 V N 2.383 122.183 119.914 -0.191 0.000 2.392 91 V HA -0.104 4.015 4.120 -0.000 0.000 0.249 91 V C 2.265 178.354 176.094 -0.008 0.000 1.059 91 V CA 2.114 64.345 62.300 -0.116 0.000 1.051 91 V CB -0.798 30.866 31.823 -0.265 0.000 0.658 91 V HN 0.593 nan 8.190 nan 0.000 0.455 92 Q N -0.939 118.845 119.800 -0.026 0.000 2.220 92 Q HA 0.166 4.506 4.340 -0.000 0.000 0.205 92 Q C 0.890 176.938 176.000 0.081 0.000 0.865 92 Q CA -0.253 55.563 55.803 0.023 0.000 0.960 92 Q CB 0.298 29.033 28.738 -0.006 0.000 1.097 92 Q HN 0.492 nan 8.270 nan 0.000 0.493 93 R N 1.715 122.302 120.500 0.144 0.000 2.489 93 R HA 0.083 4.423 4.340 -0.000 0.000 0.287 93 R C -0.735 175.762 176.300 0.328 0.000 1.053 93 R CA 0.300 56.522 56.100 0.203 0.000 1.036 93 R CB 0.498 30.896 30.300 0.164 0.000 0.966 93 R HN -0.073 nan 8.270 nan 0.000 0.432 94 R N 4.073 124.724 120.500 0.251 0.000 2.500 94 R HA 0.332 4.672 4.340 -0.000 0.000 0.299 94 R C -1.461 174.999 176.300 0.267 0.000 1.038 94 R CA -0.760 55.505 56.100 0.276 0.000 0.903 94 R CB 1.971 32.375 30.300 0.173 0.000 1.177 94 R HN 0.352 nan 8.270 nan 0.000 0.455 95 V N 1.884 122.012 119.914 0.357 0.000 2.540 95 V HA 0.298 4.418 4.120 -0.000 0.000 0.302 95 V C 0.317 176.551 176.094 0.233 0.000 1.035 95 V CA -0.980 61.477 62.300 0.262 0.000 0.873 95 V CB 2.349 34.319 31.823 0.245 0.000 0.992 95 V HN 0.605 nan 8.190 nan 0.000 0.428 96 E N 5.806 126.093 120.200 0.145 0.000 2.290 96 E HA 0.279 4.628 4.350 -0.000 0.000 0.277 96 E C -2.394 174.234 176.600 0.047 0.000 1.035 96 E CA -1.531 54.914 56.400 0.076 0.000 0.873 96 E CB 1.121 30.861 29.700 0.066 0.000 1.029 96 E HN 0.438 nan 8.360 nan 0.000 0.419 97 P HA 0.052 nan 4.420 nan 0.000 0.272 97 P C -1.327 175.983 177.300 0.017 0.000 1.223 97 P CA -0.071 63.030 63.100 0.001 0.000 0.784 97 P CB 0.530 32.066 31.700 -0.273 0.000 0.923 98 K N 1.519 121.958 120.400 0.065 0.000 2.206 98 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 98 K C -1.427 175.196 176.600 0.038 0.000 0.967 98 K CA -0.705 55.611 56.287 0.047 0.000 0.844 98 K CB 0.806 33.344 32.500 0.064 0.000 1.099 98 K HN 0.143 nan 8.250 nan 0.000 0.441 99 V N 3.171 123.095 119.914 0.017 0.000 2.540 99 V HA 0.564 4.684 4.120 -0.000 0.000 0.302 99 V C -0.468 175.647 176.094 0.034 0.000 1.035 99 V CA -0.699 61.601 62.300 -0.000 0.000 0.873 99 V CB 1.482 33.276 31.823 -0.048 0.000 0.992 99 V HN 1.021 nan 8.190 nan 0.000 0.428 100 T N 1.431 116.017 114.554 0.053 0.000 2.916 100 T HA 0.812 5.162 4.350 -0.000 0.000 0.305 100 T C -1.140 173.616 174.700 0.095 0.000 1.119 100 T CA -0.608 61.558 62.100 0.109 0.000 1.008 100 T CB 1.899 70.869 68.868 0.170 0.000 1.129 100 T HN 0.386 nan 8.240 nan 0.000 0.480 101 V N 3.251 123.248 119.914 0.139 0.000 2.769 101 V HA 0.914 5.033 4.120 -0.000 0.000 0.312 101 V C -1.053 175.101 176.094 0.101 0.000 1.061 101 V CA -0.967 61.369 62.300 0.061 0.000 0.931 101 V CB 1.149 33.081 31.823 0.182 0.000 1.010 101 V HN 1.168 nan 8.190 nan 0.000 0.433 102 Y N 2.441 122.669 120.300 -0.120 0.000 2.638 102 Y HA 0.742 5.292 4.550 -0.000 0.000 0.334 102 Y C -3.312 172.370 175.900 -0.363 0.000 1.182 102 Y CA -2.267 55.693 58.100 -0.234 0.000 1.102 102 Y CB 1.469 39.886 38.460 -0.071 0.000 1.343 102 Y HN 0.445 nan 8.280 nan 0.000 0.463 103 P HA 0.444 nan 4.420 nan 0.000 0.279 103 P C -0.750 176.522 177.300 -0.047 0.000 1.252 103 P CA -0.160 62.740 63.100 -0.333 0.000 0.811 103 P CB 2.313 33.803 31.700 -0.351 0.000 1.035 104 S N -0.410 115.228 115.700 -0.103 0.000 2.806 104 S HA 0.788 5.258 4.470 -0.000 0.000 0.306 104 S C -0.650 173.915 174.600 -0.058 0.000 1.167 104 S CA -0.413 57.773 58.200 -0.023 0.000 0.847 104 S CB 0.870 64.079 63.200 0.014 0.000 1.216 104 S HN 0.696 nan 8.310 nan 0.000 0.532 105 K N 0.058 120.439 120.400 -0.031 0.000 2.395 105 K HA 0.890 5.210 4.320 -0.000 0.000 0.245 105 K C -0.453 176.129 176.600 -0.030 0.000 1.017 105 K CA -0.620 55.645 56.287 -0.035 0.000 0.852 105 K CB 1.141 33.629 32.500 -0.019 0.000 1.311 105 K HN 0.707 nan 8.250 nan 0.000 0.452 114 L N 1.214 122.323 121.223 -0.190 0.000 2.309 114 L HA 0.612 4.952 4.340 -0.000 0.000 0.282 114 L C -0.631 176.024 176.870 -0.359 0.000 1.036 114 L CA -0.306 54.387 54.840 -0.245 0.000 0.806 114 L CB 1.039 42.999 42.059 -0.165 0.000 1.220 114 L HN 0.457 nan 8.230 nan 0.000 0.429 115 L N 4.133 125.067 121.223 -0.480 0.000 2.317 115 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 115 L C -0.980 175.667 176.870 -0.372 0.000 1.024 115 L CA -0.883 53.604 54.840 -0.588 0.000 0.810 115 L CB 2.013 43.535 42.059 -0.896 0.000 1.240 115 L HN 0.232 nan 8.230 nan 0.000 0.427 116 V N 2.127 121.818 119.914 -0.372 0.000 2.409 116 V HA 0.236 4.355 4.120 -0.000 0.000 0.291 116 V C -0.380 175.572 176.094 -0.237 0.000 1.020 116 V CA -0.636 61.462 62.300 -0.336 0.000 0.848 116 V CB 1.798 33.217 31.823 -0.673 0.000 0.990 116 V HN 0.839 nan 8.190 nan 0.000 0.430 117 c N 4.822 123.455 118.600 0.055 0.000 2.285 117 c HA 0.699 5.269 4.570 -0.000 0.000 0.335 117 c C 0.676 174.705 174.090 -0.103 0.000 1.267 117 c CA -0.104 56.169 56.329 -0.093 0.000 1.762 117 c CB 0.318 42.635 42.510 -0.323 0.000 2.365 117 c HN 0.938 nan 8.230 nan 0.000 0.527 118 S N 4.623 120.281 115.700 -0.069 0.000 2.456 118 S HA 0.735 5.205 4.470 -0.000 0.000 0.316 118 S C -0.983 173.640 174.600 0.037 0.000 1.089 118 S CA -0.466 57.750 58.200 0.026 0.000 1.101 118 S CB 0.896 64.176 63.200 0.133 0.000 0.995 118 S HN 0.707 nan 8.310 nan 0.000 0.468 119 V N 5.279 125.232 119.914 0.065 0.000 2.376 119 V HA 0.641 4.760 4.120 -0.000 0.000 0.287 119 V C -0.053 176.212 176.094 0.286 0.000 1.015 119 V CA -0.621 61.728 62.300 0.083 0.000 0.834 119 V CB 1.002 32.781 31.823 -0.073 0.000 1.001 119 V HN 0.958 nan 8.190 nan 0.000 0.428 120 S N 2.333 118.190 115.700 0.263 0.000 2.599 120 S HA 0.850 5.320 4.470 -0.000 0.000 0.294 120 S C 0.621 175.374 174.600 0.255 0.000 1.094 120 S CA -0.035 58.317 58.200 0.253 0.000 0.931 120 S CB 1.971 65.256 63.200 0.142 0.000 1.093 120 S HN 2.178 nan 8.310 nan 0.000 0.488 121 G N 0.537 109.417 108.800 0.134 0.000 2.137 121 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.237 121 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.237 121 G C -0.293 174.706 174.900 0.165 0.000 1.002 121 G CA 0.384 45.547 45.100 0.104 0.000 0.702 121 G HN 1.583 nan 8.290 nan 0.000 0.515 122 F N -1.179 118.842 119.950 0.118 0.000 2.483 122 F HA 0.897 5.424 4.527 -0.001 0.000 0.329 122 F C -0.384 175.649 175.800 0.387 0.000 1.064 122 F CA -2.726 55.333 58.000 0.098 0.000 0.986 122 F CB 1.333 40.198 39.000 -0.226 0.000 1.218 122 F HN 0.151 nan 8.300 nan 0.000 0.484 123 Y N 2.697 123.262 120.300 0.443 0.000 2.480 123 Y HA 0.477 5.027 4.550 -0.000 0.000 0.329 123 Y C -2.850 173.371 175.900 0.535 0.000 1.127 123 Y CA -2.177 56.221 58.100 0.497 0.000 1.037 123 Y CB 2.465 41.151 38.460 0.377 0.000 1.320 123 Y HN 0.536 nan 8.280 nan 0.000 0.446 124 P HA 0.215 nan 4.420 nan 0.000 0.297 124 P C 0.221 177.357 177.300 -0.274 0.000 1.303 124 P CA 0.233 62.861 63.100 -0.786 0.000 0.753 124 P CB 1.034 32.380 31.700 -0.589 0.000 1.281 125 G N -1.129 107.237 108.800 -0.723 0.000 2.712 125 G HA2 -0.060 3.899 3.960 -0.000 0.000 0.212 125 G HA3 -0.060 3.899 3.960 -0.000 0.000 0.212 125 G C 0.719 175.419 174.900 -0.334 0.000 1.142 125 G CA 0.306 44.758 45.100 -1.080 0.000 0.789 125 G HN 0.617 nan 8.290 nan 0.000 0.535 126 S N 0.147 115.703 115.700 -0.240 0.000 2.465 126 S HA 0.538 5.008 4.470 -0.000 0.000 0.280 126 S C -0.345 174.195 174.600 -0.099 0.000 1.232 126 S CA -0.452 57.651 58.200 -0.162 0.000 1.066 126 S CB 0.237 63.332 63.200 -0.175 0.000 0.929 126 S HN 0.215 nan 8.310 nan 0.000 0.494 127 I N 2.874 123.401 120.570 -0.072 0.000 3.004 127 I HA 0.453 4.623 4.170 -0.000 0.000 0.305 127 I C -1.390 174.670 176.117 -0.096 0.000 1.312 127 I CA -0.586 60.669 61.300 -0.077 0.000 0.992 127 I CB 2.286 40.165 38.000 -0.201 0.000 1.282 127 I HN 0.667 nan 8.210 nan 0.000 0.449 128 E N 4.426 124.564 120.200 -0.103 0.000 2.244 128 E HA 0.511 4.860 4.350 -0.000 0.000 0.260 128 E C -1.690 174.846 176.600 -0.106 0.000 0.884 128 E CA -0.536 55.813 56.400 -0.085 0.000 0.777 128 E CB 2.354 32.020 29.700 -0.057 0.000 1.197 128 E HN 0.273 nan 8.360 nan 0.000 0.416 129 V N 4.043 123.888 119.914 -0.115 0.000 2.409 129 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 129 V C -0.102 175.899 176.094 -0.155 0.000 1.020 129 V CA -0.757 61.448 62.300 -0.159 0.000 0.848 129 V CB 1.486 33.198 31.823 -0.185 0.000 0.990 129 V HN 0.581 nan 8.190 nan 0.000 0.430 130 R N 2.622 123.020 120.500 -0.170 0.000 2.740 130 R HA 0.529 4.868 4.340 -0.000 0.000 0.282 130 R C -1.671 174.500 176.300 -0.214 0.000 0.969 130 R CA -0.537 55.469 56.100 -0.158 0.000 0.918 130 R CB 2.536 32.777 30.300 -0.099 0.000 1.175 130 R HN 0.669 nan 8.270 nan 0.000 0.464 131 W N 2.304 123.511 121.300 -0.153 0.000 2.478 131 W HA 0.414 5.074 4.660 -0.000 0.000 0.318 131 W C -0.810 175.578 176.519 -0.218 0.000 1.062 131 W CA -0.394 56.917 57.345 -0.057 0.000 1.210 131 W CB 1.103 30.550 29.460 -0.021 0.000 1.325 131 W HN 0.356 nan 8.180 nan 0.000 0.496 132 F N 2.977 123.189 119.950 0.436 0.000 2.467 132 F HA 0.396 4.923 4.527 -0.000 0.000 0.336 132 F C 0.361 176.295 175.800 0.224 0.000 1.123 132 F CA -1.152 56.997 58.000 0.249 0.000 0.964 132 F CB 1.563 40.648 39.000 0.141 0.000 1.136 132 F HN 0.123 nan 8.300 nan 0.000 0.447 133 R N 3.547 124.181 120.500 0.223 0.000 2.230 133 R HA 0.253 4.593 4.340 -0.000 0.000 0.337 133 R C -0.127 176.149 176.300 -0.040 0.000 1.063 133 R CA -0.030 56.040 56.100 -0.050 0.000 0.935 133 R CB -0.096 30.161 30.300 -0.071 0.000 1.121 133 R HN 0.794 nan 8.270 nan 0.000 0.486 134 N N 3.049 121.700 118.700 -0.081 0.000 2.741 134 N HA -0.184 4.555 4.740 -0.000 0.000 0.250 134 N C 0.467 175.999 175.510 0.037 0.000 1.115 134 N CA 1.571 54.598 53.050 -0.038 0.000 0.724 134 N CB -1.175 37.276 38.487 -0.061 0.000 1.090 134 N HN 1.040 nan 8.380 nan 0.000 0.558 135 G N -1.448 107.423 108.800 0.119 0.000 2.153 135 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 135 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 135 G C -0.287 174.764 174.900 0.252 0.000 0.994 135 G CA 0.439 45.622 45.100 0.138 0.000 0.698 135 G HN 0.378 nan 8.290 nan 0.000 0.521 136 Q N 0.487 120.431 119.800 0.240 0.000 2.340 136 Q HA 0.399 4.739 4.340 -0.000 0.000 0.259 136 Q C 0.307 176.401 176.000 0.156 0.000 0.964 136 Q CA -0.471 55.445 55.803 0.188 0.000 0.900 136 Q CB 1.338 30.123 28.738 0.080 0.000 1.228 136 Q HN 0.697 nan 8.270 nan 0.000 0.449 137 E N 2.681 122.898 120.200 0.027 0.000 2.480 137 E HA -0.064 4.286 4.350 -0.000 0.000 0.258 137 E C -0.597 175.887 176.600 -0.194 0.000 0.984 137 E CA 0.112 56.239 56.400 -0.454 0.000 0.930 137 E CB 0.646 30.004 29.700 -0.570 0.000 0.936 137 E HN 0.233 nan 8.360 nan 0.000 0.466 138 E N 4.443 124.552 120.200 -0.152 0.000 2.105 138 E HA 0.060 4.410 4.350 -0.000 0.000 0.285 138 E C -0.164 176.409 176.600 -0.045 0.000 1.055 138 E CA -0.003 56.373 56.400 -0.040 0.000 0.843 138 E CB 1.264 30.985 29.700 0.034 0.000 1.067 138 E HN 0.492 nan 8.360 nan 0.000 0.398 139 K N 0.870 121.246 120.400 -0.041 0.000 2.354 139 K HA 0.229 4.549 4.320 -0.000 0.000 0.194 139 K C 0.454 177.045 176.600 -0.014 0.000 1.038 139 K CA 0.008 56.275 56.287 -0.034 0.000 1.052 139 K CB 0.981 33.458 32.500 -0.039 0.000 0.861 139 K HN 0.300 nan 8.250 nan 0.000 0.535 140 A N -0.064 122.749 122.820 -0.012 0.000 2.354 140 A HA 0.631 4.950 4.320 -0.000 0.000 0.321 140 A C 0.569 178.143 177.584 -0.017 0.000 1.125 140 A CA -0.043 51.988 52.037 -0.011 0.000 0.799 140 A CB 0.962 19.956 19.000 -0.011 0.000 1.293 140 A HN 0.252 nan 8.150 nan 0.000 0.452 141 G N -0.634 108.153 108.800 -0.021 0.000 2.147 141 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.244 141 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.244 141 G C -0.090 174.784 174.900 -0.044 0.000 1.005 141 G CA 0.263 45.341 45.100 -0.038 0.000 0.713 141 G HN 1.452 nan 8.290 nan 0.000 0.515 142 V N 0.302 120.211 119.914 -0.008 0.000 2.384 142 V HA 0.645 4.764 4.120 -0.000 0.000 0.287 142 V C 0.200 176.314 176.094 0.032 0.000 1.020 142 V CA -0.804 61.515 62.300 0.032 0.000 0.850 142 V CB 1.897 33.775 31.823 0.091 0.000 0.987 142 V HN 0.215 nan 8.190 nan 0.000 0.436 143 V N 4.194 124.128 119.914 0.033 0.000 2.487 143 V HA 0.569 4.689 4.120 -0.000 0.000 0.298 143 V C 0.011 176.130 176.094 0.041 0.000 1.028 143 V CA -0.120 62.194 62.300 0.024 0.000 0.860 143 V CB 2.180 34.004 31.823 0.001 0.000 0.991 143 V HN 0.865 nan 8.190 nan 0.000 0.427 144 S N 2.705 118.426 115.700 0.035 0.000 2.568 144 S HA 0.381 4.851 4.470 -0.000 0.000 0.302 144 S C 0.899 175.520 174.600 0.035 0.000 1.082 144 S CA -0.081 58.143 58.200 0.040 0.000 1.009 144 S CB 2.031 65.251 63.200 0.034 0.000 1.069 144 S HN 0.800 nan 8.310 nan 0.000 0.500 145 T N 2.882 117.461 114.554 0.043 0.000 3.067 145 T HA 0.365 4.715 4.350 -0.000 0.000 0.261 145 T C 0.883 175.613 174.700 0.049 0.000 1.110 145 T CA 1.295 63.421 62.100 0.045 0.000 1.113 145 T CB -1.084 67.816 68.868 0.054 0.000 0.917 145 T HN 1.443 nan 8.240 nan 0.000 0.499 146 G N 0.824 109.655 108.800 0.051 0.000 2.860 146 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.553 146 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.553 146 G C -0.586 174.364 174.900 0.084 0.000 1.439 146 G CA -0.652 44.480 45.100 0.054 0.000 0.879 146 G HN 0.484 nan 8.290 nan 0.000 0.545 147 L N -0.030 121.246 121.223 0.088 0.000 2.499 147 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 147 L C 0.695 177.661 176.870 0.160 0.000 1.195 147 L CA 0.186 55.109 54.840 0.140 0.000 0.882 147 L CB 0.248 42.362 42.059 0.092 0.000 1.133 147 L HN 0.413 nan 8.230 nan 0.000 0.483 148 I N 3.979 124.664 120.570 0.193 0.000 2.436 148 I HA 0.243 4.413 4.170 -0.000 0.000 0.289 148 I C -0.241 175.923 176.117 0.078 0.000 1.010 148 I CA -0.475 60.895 61.300 0.116 0.000 1.098 148 I CB 1.885 39.926 38.000 0.068 0.000 1.266 148 I HN 0.568 nan 8.210 nan 0.000 0.434 149 Q N 4.754 124.532 119.800 -0.036 0.000 2.296 149 Q HA 0.263 4.603 4.340 -0.000 0.000 0.257 149 Q C 0.468 176.313 176.000 -0.258 0.000 0.942 149 Q CA -0.399 55.216 55.803 -0.314 0.000 0.939 149 Q CB 1.061 29.621 28.738 -0.297 0.000 1.198 149 Q HN 0.526 nan 8.270 nan 0.000 0.429 150 N N 2.308 120.819 118.700 -0.315 0.000 2.409 150 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 150 N C 0.812 176.219 175.510 -0.173 0.000 1.032 150 N CA 0.997 53.933 53.050 -0.190 0.000 0.898 150 N CB 0.437 38.829 38.487 -0.158 0.000 0.971 150 N HN 0.900 nan 8.380 nan 0.000 0.441 151 G N 1.465 110.117 108.800 -0.246 0.000 2.157 151 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 151 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 151 G C -0.034 174.780 174.900 -0.145 0.000 0.979 151 G CA 0.528 45.507 45.100 -0.201 0.000 0.650 151 G HN 0.531 nan 8.290 nan 0.000 0.529 152 D N -1.879 118.446 120.400 -0.126 0.000 2.599 152 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 152 D C 0.683 177.065 176.300 0.138 0.000 1.313 152 D CA -0.744 53.270 54.000 0.023 0.000 0.815 152 D CB -0.779 40.026 40.800 0.009 0.000 1.077 152 D HN 0.681 nan 8.370 nan 0.000 0.492 153 W N 0.765 121.929 121.300 -0.226 0.000 3.653 153 W HA -0.217 4.443 4.660 -0.000 0.000 0.339 153 W C -0.126 176.260 176.519 -0.222 0.000 1.296 153 W CA 0.916 58.074 57.345 -0.313 0.000 0.693 153 W CB -2.505 26.735 29.460 -0.368 0.000 2.388 153 W HN 0.312 nan 8.180 nan 0.000 1.300 154 T N -3.135 111.373 114.554 -0.078 0.000 2.900 154 T HA 0.792 5.142 4.350 -0.000 0.000 0.303 154 T C -0.564 173.916 174.700 -0.366 0.000 1.142 154 T CA -0.950 61.121 62.100 -0.048 0.000 1.007 154 T CB 2.070 70.931 68.868 -0.012 0.000 1.156 154 T HN -0.062 nan 8.240 nan 0.000 0.490 155 F N 0.995 120.660 119.950 -0.476 0.000 2.557 155 F HA 0.747 5.274 4.527 -0.000 0.000 0.336 155 F C 0.461 175.858 175.800 -0.671 0.000 1.058 155 F CA -0.649 56.947 58.000 -0.674 0.000 0.988 155 F CB 1.996 40.381 39.000 -1.025 0.000 1.275 155 F HN 0.910 nan 8.300 nan 0.000 0.488 156 Q N -0.201 119.550 119.800 -0.082 0.000 2.462 156 Q HA 0.709 5.049 4.340 -0.000 0.000 0.285 156 Q C -1.702 174.439 176.000 0.235 0.000 1.035 156 Q CA -0.864 55.018 55.803 0.132 0.000 0.799 156 Q CB 2.623 31.415 28.738 0.090 0.000 1.452 156 Q HN 0.669 nan 8.270 nan 0.000 0.404 157 T N 0.881 115.603 114.554 0.280 0.000 2.840 157 T HA 0.567 4.917 4.350 -0.000 0.000 0.317 157 T C -1.909 172.864 174.700 0.121 0.000 1.401 157 T CA -0.603 61.609 62.100 0.188 0.000 1.028 157 T CB 1.365 70.354 68.868 0.202 0.000 1.317 157 T HN 0.559 nan 8.240 nan 0.000 0.495 158 L N 3.237 124.509 121.223 0.081 0.000 2.376 158 L HA 0.715 5.054 4.340 -0.000 0.000 0.275 158 L C -0.935 175.961 176.870 0.045 0.000 0.987 158 L CA -1.115 53.756 54.840 0.051 0.000 0.828 158 L CB 2.125 44.217 42.059 0.054 0.000 1.249 158 L HN 0.377 nan 8.230 nan 0.000 0.409 159 V N 3.827 123.767 119.914 0.044 0.000 2.378 159 V HA 0.436 4.556 4.120 -0.000 0.000 0.288 159 V C -0.026 176.216 176.094 0.246 0.000 1.016 159 V CA -0.374 61.986 62.300 0.101 0.000 0.840 159 V CB 1.657 33.505 31.823 0.041 0.000 0.994 159 V HN 0.682 nan 8.190 nan 0.000 0.431 160 M N 5.338 125.037 119.600 0.165 0.000 2.300 160 M HA 0.546 5.026 4.480 -0.000 0.000 0.348 160 M C -0.829 175.456 176.300 -0.025 0.000 1.151 160 M CA -0.383 54.963 55.300 0.077 0.000 1.046 160 M CB 1.587 34.171 32.600 -0.026 0.000 1.647 160 M HN 0.551 nan 8.290 nan 0.000 0.451 161 L N 4.403 125.418 121.223 -0.348 0.000 2.280 161 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 161 L C -0.389 176.218 176.870 -0.438 0.000 1.023 161 L CA -0.254 54.239 54.840 -0.578 0.000 0.819 161 L CB 0.883 42.141 42.059 -1.335 0.000 1.212 161 L HN 0.765 nan 8.230 nan 0.000 0.420 162 E N 2.911 122.952 120.200 -0.265 0.000 2.223 162 E HA 0.464 4.813 4.350 -0.000 0.000 0.282 162 E C -0.749 175.730 176.600 -0.203 0.000 1.046 162 E CA -0.411 55.864 56.400 -0.208 0.000 0.857 162 E CB 1.003 30.628 29.700 -0.125 0.000 1.055 162 E HN 0.543 nan 8.360 nan 0.000 0.409 163 T N 2.120 116.543 114.554 -0.219 0.000 2.957 163 T HA 0.154 4.504 4.350 -0.000 0.000 0.336 163 T C -1.658 172.968 174.700 -0.123 0.000 1.462 163 T CA -0.739 61.263 62.100 -0.162 0.000 1.073 163 T CB 1.725 70.460 68.868 -0.222 0.000 1.319 163 T HN 0.512 nan 8.240 nan 0.000 0.485 164 V N 6.227 126.121 119.914 -0.033 0.000 2.284 164 V HA 0.598 4.718 4.120 -0.000 0.000 0.260 164 V C -2.254 173.880 176.094 0.067 0.000 1.084 164 V CA -1.438 60.863 62.300 0.001 0.000 0.894 164 V CB -0.059 31.770 31.823 0.011 0.000 1.119 164 V HN 0.727 nan 8.190 nan 0.000 0.484 165 P HA 0.278 nan 4.420 nan 0.000 0.271 165 P C -0.758 176.646 177.300 0.172 0.000 1.233 165 P CA -0.095 63.133 63.100 0.214 0.000 0.795 165 P CB 0.257 32.101 31.700 0.240 0.000 0.936 166 R N -0.138 120.474 120.500 0.188 0.000 2.560 166 R HA 0.284 4.624 4.340 -0.000 0.000 0.267 166 R C -0.993 175.351 176.300 0.073 0.000 1.150 166 R CA -0.422 55.738 56.100 0.100 0.000 0.997 166 R CB 0.895 31.238 30.300 0.072 0.000 1.250 166 R HN 0.565 nan 8.270 nan 0.000 0.433 167 S N 1.646 117.367 115.700 0.035 0.000 2.554 167 S HA 0.270 4.739 4.470 -0.000 0.000 0.290 167 S C 1.207 175.805 174.600 -0.004 0.000 1.309 167 S CA 0.604 58.804 58.200 -0.001 0.000 1.047 167 S CB 0.918 64.109 63.200 -0.015 0.000 0.828 167 S HN 1.200 nan 8.310 nan 0.000 0.509 168 G N 0.889 109.676 108.800 -0.022 0.000 2.157 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 168 G C -0.357 174.519 174.900 -0.040 0.000 0.982 168 G CA 0.060 45.144 45.100 -0.027 0.000 0.650 168 G HN 0.767 nan 8.290 nan 0.000 0.527 169 E N 0.076 120.253 120.200 -0.037 0.000 2.155 169 E HA 0.497 4.847 4.350 -0.000 0.000 0.264 169 E C -0.543 175.992 176.600 -0.109 0.000 0.886 169 E CA -0.715 55.617 56.400 -0.112 0.000 0.752 169 E CB 2.473 32.107 29.700 -0.110 0.000 1.133 169 E HN 0.078 nan 8.360 nan 0.000 0.414 170 V N 4.591 124.417 119.914 -0.147 0.000 2.350 170 V HA 0.207 4.326 4.120 -0.000 0.000 0.276 170 V C -0.815 175.245 176.094 -0.057 0.000 1.028 170 V CA -0.539 61.742 62.300 -0.032 0.000 0.860 170 V CB -0.010 31.810 31.823 -0.006 0.000 0.990 170 V HN 0.564 nan 8.190 nan 0.000 0.453 171 Y N 2.510 122.960 120.300 0.250 0.000 2.320 171 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 171 Y C 0.865 177.048 175.900 0.471 0.000 1.055 171 Y CA -0.325 57.993 58.100 0.363 0.000 1.143 171 Y CB 1.713 40.380 38.460 0.346 0.000 1.193 171 Y HN 0.517 nan 8.280 nan 0.000 0.477 172 T N 2.803 117.742 114.554 0.643 0.000 2.824 172 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 172 T C -1.089 173.831 174.700 0.367 0.000 0.993 172 T CA -0.608 61.760 62.100 0.445 0.000 0.967 172 T CB 0.931 69.935 68.868 0.226 0.000 0.960 172 T HN 0.769 nan 8.240 nan 0.000 0.441 173 c N 4.470 123.007 118.600 -0.105 0.000 2.307 173 c HA 0.604 5.173 4.570 -0.000 0.000 0.340 173 c C 0.022 173.973 174.090 -0.232 0.000 1.275 173 c CA -0.320 55.631 56.329 -0.630 0.000 1.811 173 c CB -0.397 41.491 42.510 -1.037 0.000 2.372 173 c HN 0.938 nan 8.230 nan 0.000 0.531 174 Q N 4.216 123.940 119.800 -0.126 0.000 2.337 174 Q HA 0.727 5.067 4.340 -0.000 0.000 0.266 174 Q C -1.597 174.348 176.000 -0.092 0.000 1.023 174 Q CA -0.500 55.282 55.803 -0.035 0.000 0.829 174 Q CB 1.945 30.765 28.738 0.137 0.000 1.306 174 Q HN 0.708 nan 8.270 nan 0.000 0.449 175 V N 3.448 123.303 119.914 -0.098 0.000 2.531 175 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 175 V C -0.933 175.114 176.094 -0.078 0.000 1.034 175 V CA -0.658 61.567 62.300 -0.125 0.000 0.865 175 V CB 1.970 33.684 31.823 -0.181 0.000 0.995 175 V HN 0.825 nan 8.190 nan 0.000 0.424 176 E N 3.426 123.587 120.200 -0.065 0.000 2.199 176 E HA 0.637 4.987 4.350 -0.000 0.000 0.269 176 E C -1.199 175.408 176.600 0.011 0.000 0.899 176 E CA -0.636 55.749 56.400 -0.025 0.000 0.772 176 E CB 2.098 31.784 29.700 -0.023 0.000 1.155 176 E HN 0.741 nan 8.360 nan 0.000 0.408 177 H N 2.365 121.374 119.070 -0.102 0.000 3.094 177 H HA 0.144 4.700 4.556 -0.000 0.000 0.346 177 H C -2.430 172.867 175.328 -0.050 0.000 1.238 177 H CA -1.676 54.309 56.048 -0.105 0.000 1.209 177 H CB 2.218 31.891 29.762 -0.149 0.000 1.911 177 H HN 0.257 nan 8.280 nan 0.000 0.540 178 P HA -0.106 nan 4.420 nan 0.000 0.225 178 P C 1.199 178.483 177.300 -0.027 0.000 1.148 178 P CA 1.464 64.439 63.100 -0.209 0.000 0.779 178 P CB 0.193 31.726 31.700 -0.280 0.000 0.780 179 S N -1.725 114.075 115.700 0.167 0.000 2.489 179 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 179 S C 0.849 175.530 174.600 0.135 0.000 0.995 179 S CA 0.263 58.599 58.200 0.226 0.000 0.934 179 S CB -1.123 62.300 63.200 0.372 0.000 0.771 179 S HN 0.078 nan 8.310 nan 0.000 0.522 180 V N -2.773 117.209 119.914 0.112 0.000 3.001 180 V HA 0.632 4.752 4.120 -0.000 0.000 0.314 180 V C 0.737 176.849 176.094 0.031 0.000 1.099 180 V CA -0.565 61.771 62.300 0.059 0.000 0.989 180 V CB 1.288 33.140 31.823 0.047 0.000 1.040 180 V HN 0.067 nan 8.190 nan 0.000 0.434 181 T N 1.361 115.926 114.554 0.018 0.000 2.953 181 T HA 0.151 4.501 4.350 -0.000 0.000 0.247 181 T C 0.755 175.455 174.700 0.000 0.000 1.029 181 T CA 1.286 63.390 62.100 0.007 0.000 1.144 181 T CB -0.004 68.868 68.868 0.006 0.000 0.870 181 T HN 0.844 nan 8.240 nan 0.000 0.446 182 S N 2.242 117.941 115.700 -0.002 0.000 2.509 182 S HA 0.568 5.038 4.470 -0.000 0.000 0.297 182 S C -2.726 171.866 174.600 -0.013 0.000 1.118 182 S CA -1.425 56.769 58.200 -0.010 0.000 1.074 182 S CB 1.372 64.564 63.200 -0.014 0.000 1.038 182 S HN 0.083 nan 8.310 nan 0.000 0.498 183 P HA 0.151 nan 4.420 nan 0.000 0.267 183 P C -0.844 176.436 177.300 -0.034 0.000 1.200 183 P CA -0.156 62.928 63.100 -0.027 0.000 0.772 183 P CB 0.295 31.977 31.700 -0.031 0.000 0.855 184 L N 2.057 123.256 121.223 -0.040 0.000 2.350 184 L HA 0.484 4.823 4.340 -0.000 0.000 0.275 184 L C 0.728 177.565 176.870 -0.055 0.000 1.099 184 L CA -0.132 54.681 54.840 -0.044 0.000 0.808 184 L CB 0.801 42.829 42.059 -0.051 0.000 1.149 184 L HN 0.451 nan 8.230 nan 0.000 0.442 185 T N -0.286 114.241 114.554 -0.045 0.000 2.916 185 T HA 0.686 5.036 4.350 -0.000 0.000 0.298 185 T C -0.690 174.000 174.700 -0.016 0.000 1.031 185 T CA -0.730 61.343 62.100 -0.045 0.000 0.993 185 T CB 1.829 70.664 68.868 -0.056 0.000 1.045 185 T HN 0.170 nan 8.240 nan 0.000 0.454 186 V N 2.511 122.421 119.914 -0.007 0.000 2.540 186 V HA 0.531 4.650 4.120 -0.000 0.000 0.302 186 V C -0.224 175.942 176.094 0.121 0.000 1.035 186 V CA -0.819 61.510 62.300 0.050 0.000 0.873 186 V CB 1.649 33.499 31.823 0.045 0.000 0.992 186 V HN 0.982 nan 8.190 nan 0.000 0.428 187 E N 2.779 123.074 120.200 0.159 0.000 2.191 187 E HA 0.463 4.813 4.350 -0.000 0.000 0.274 187 E C -1.566 175.234 176.600 0.332 0.000 0.948 187 E CA -0.545 55.996 56.400 0.235 0.000 0.802 187 E CB 2.506 32.293 29.700 0.144 0.000 1.137 187 E HN 0.668 nan 8.360 nan 0.000 0.397 188 W N 2.864 124.295 121.300 0.218 0.000 2.785 188 W HA 0.439 5.099 4.660 -0.001 0.000 0.333 188 W C -1.009 175.634 176.519 0.207 0.000 1.062 188 W CA -0.607 56.853 57.345 0.193 0.000 1.233 188 W CB 1.203 30.782 29.460 0.199 0.000 1.413 188 W HN 0.343 nan 8.180 nan 0.000 0.489 189 R N 3.687 123.752 120.500 -0.725 0.000 2.711 189 R HA 0.730 5.069 4.340 -0.000 0.000 0.284 189 R C 0.412 175.974 176.300 -1.231 0.000 0.968 189 R CA -0.670 55.035 56.100 -0.657 0.000 0.924 189 R CB 1.791 31.899 30.300 -0.320 0.000 1.162 189 R HN 0.647 nan 8.270 nan 0.000 0.465 190 A N 0.000 122.420 122.820 -0.667 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.772 52.037 -0.441 0.000 0.836 190 A CB 0.000 18.957 19.000 -0.071 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486