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 2z8l_1_A DATA FIRST_RESID 13 DATA SEQUENCE DIFDLRDYYS GASKELKNVT GYRYSKGGKH YLIFDKHQKF TRIQIFGKDI DATA SEQUENCE ERLKTRKNPG LDIFVVKEAE NRNGTVFSYG GVTKKNQGAY YDYLNAPKFV DATA SEQUENCE IKKEVDAGVY THVKRHYIYK EEVSLKELDF KLRQYLIQNF DLYKKFPKDS DATA SEQUENCE KIKVIMKDGG YYTFELNKKL QPHRMSDVID GRNIEKMEAN IR 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.267 176.300 -0.055 0.000 2.045 13 D CA 0.000 54.027 54.000 0.045 0.000 0.868 13 D CB 0.000 40.867 40.800 0.112 0.000 0.688 14 I N 1.956 122.421 120.570 -0.175 0.000 2.248 14 I HA -0.259 4.132 4.170 0.368 0.000 0.248 14 I C 1.411 177.230 176.117 -0.497 0.000 1.107 14 I CA 1.467 62.486 61.300 -0.467 0.000 1.373 14 I CB -0.009 37.485 38.000 -0.844 0.000 1.055 14 I HN 0.286 nan 8.210 nan 0.000 0.418 15 F N 0.933 120.808 119.950 -0.125 0.000 2.325 15 F HA -0.153 4.594 4.527 0.367 0.000 0.299 15 F C 2.216 177.983 175.800 -0.056 0.000 1.090 15 F CA 0.994 58.945 58.000 -0.082 0.000 1.392 15 F CB -0.682 38.294 39.000 -0.040 0.000 1.053 15 F HN 0.144 nan 8.300 nan 0.000 0.521 16 D N 0.087 120.550 120.400 0.104 0.000 2.144 16 D HA -0.122 4.739 4.640 0.368 0.000 0.200 16 D C 2.327 178.640 176.300 0.023 0.000 0.978 16 D CA 0.799 54.839 54.000 0.066 0.000 0.833 16 D CB -0.480 40.347 40.800 0.045 0.000 0.961 16 D HN 0.191 nan 8.370 nan 0.000 0.470 17 L N 1.342 122.513 121.223 -0.085 0.000 2.017 17 L HA -0.094 4.466 4.340 0.368 0.000 0.208 17 L C 2.293 179.126 176.870 -0.062 0.000 1.073 17 L CA 1.580 56.343 54.840 -0.129 0.000 0.745 17 L CB -0.454 41.392 42.059 -0.355 0.000 0.894 17 L HN -0.152 nan 8.230 nan 0.000 0.432 18 R N -0.629 119.755 120.500 -0.194 0.000 2.081 18 R HA -0.172 4.389 4.340 0.368 0.000 0.235 18 R C 1.751 178.150 176.300 0.165 0.000 1.131 18 R CA 1.918 58.047 56.100 0.050 0.000 0.960 18 R CB -0.310 30.046 30.300 0.092 0.000 0.856 18 R HN 0.421 nan 8.270 nan 0.000 0.436 19 D N -0.595 119.888 120.400 0.138 0.000 2.183 19 D HA -0.157 4.704 4.640 0.368 0.000 0.203 19 D C 1.517 177.899 176.300 0.136 0.000 0.969 19 D CA 0.826 54.905 54.000 0.132 0.000 0.842 19 D CB -0.393 40.476 40.800 0.116 0.000 0.957 19 D HN 0.275 nan 8.370 nan 0.000 0.484 20 Y N 0.425 120.733 120.300 0.013 0.000 2.097 20 Y HA -0.304 4.466 4.550 0.366 0.000 0.282 20 Y C 1.588 177.455 175.900 -0.055 0.000 1.152 20 Y CA 1.660 59.728 58.100 -0.053 0.000 1.136 20 Y CB -0.465 37.879 38.460 -0.194 0.000 0.975 20 Y HN -0.027 nan 8.280 nan 0.000 0.498 21 Y N -0.810 119.512 120.300 0.036 0.000 2.529 21 Y HA 0.052 4.823 4.550 0.369 0.000 0.290 21 Y C 2.133 177.846 175.900 -0.310 0.000 1.177 21 Y CA 0.886 58.779 58.100 -0.344 0.000 1.305 21 Y CB -0.034 38.338 38.460 -0.148 0.000 1.047 21 Y HN 0.059 nan 8.280 nan 0.000 0.522 22 S N -1.072 114.657 115.700 0.048 0.000 2.540 22 S HA 0.218 4.909 4.470 0.368 0.000 0.218 22 S C 1.244 175.897 174.600 0.089 0.000 0.977 22 S CA 0.171 58.413 58.200 0.070 0.000 0.918 22 S CB 0.051 63.306 63.200 0.093 0.000 0.806 22 S HN 0.412 nan 8.310 nan 0.000 0.496 23 G N 1.083 109.946 108.800 0.105 0.000 2.537 23 G HA2 0.659 4.839 3.960 0.368 0.000 0.297 23 G HA3 0.659 4.839 3.960 0.368 0.000 0.297 23 G C -0.216 174.777 174.900 0.155 0.000 1.310 23 G CA -0.489 44.671 45.100 0.100 0.000 1.027 23 G HN 0.400 nan 8.290 nan 0.000 0.505 24 A N -0.497 122.350 122.820 0.045 0.000 2.407 24 A HA 0.625 5.166 4.320 0.368 0.000 0.248 24 A C 0.644 178.149 177.584 -0.132 0.000 1.082 24 A CA 0.493 52.529 52.037 -0.002 0.000 0.785 24 A CB 0.225 19.202 19.000 -0.038 0.000 1.020 24 A HN 1.832 nan 8.150 nan 0.000 0.489 25 S N 0.540 116.141 115.700 -0.165 0.000 2.607 25 S HA 0.827 5.517 4.470 0.368 0.000 0.273 25 S C -0.979 173.437 174.600 -0.307 0.000 1.148 25 S CA -0.767 57.165 58.200 -0.446 0.000 0.833 25 S CB 1.714 64.505 63.200 -0.682 0.000 1.130 25 S HN 1.137 nan 8.310 nan 0.000 0.470 26 K N -0.010 120.121 120.400 -0.447 0.000 2.527 26 K HA 0.630 5.171 4.320 0.368 0.000 0.260 26 K C -1.684 174.787 176.600 -0.216 0.000 0.937 26 K CA -0.770 55.378 56.287 -0.232 0.000 0.826 26 K CB 1.850 34.248 32.500 -0.170 0.000 1.359 26 K HN 0.404 nan 8.250 nan 0.000 0.434 27 E N 3.025 123.207 120.200 -0.030 0.000 2.113 27 E HA 0.316 4.887 4.350 0.368 0.000 0.273 27 E C -1.092 175.496 176.600 -0.020 0.000 0.924 27 E CA -0.600 55.830 56.400 0.050 0.000 0.764 27 E CB 1.086 30.863 29.700 0.128 0.000 1.104 27 E HN 0.578 nan 8.360 nan 0.000 0.406 28 L N 3.566 124.750 121.223 -0.064 0.000 2.309 28 L HA 0.451 5.012 4.340 0.368 0.000 0.282 28 L C 0.411 177.245 176.870 -0.059 0.000 1.036 28 L CA -0.565 54.222 54.840 -0.089 0.000 0.806 28 L CB 1.173 43.127 42.059 -0.176 0.000 1.220 28 L HN 0.150 nan 8.230 nan 0.000 0.429 29 K N 2.059 122.439 120.400 -0.033 0.000 2.270 29 K HA 0.283 4.824 4.320 0.368 0.000 0.255 29 K C -0.197 176.406 176.600 0.004 0.000 0.936 29 K CA -0.890 55.395 56.287 -0.005 0.000 0.809 29 K CB 1.355 33.861 32.500 0.009 0.000 1.131 29 K HN 0.497 nan 8.250 nan 0.000 0.427 30 N N 0.762 119.475 118.700 0.022 0.000 2.714 30 N HA -0.167 4.794 4.740 0.368 0.000 0.253 30 N C -0.998 174.543 175.510 0.051 0.000 1.024 30 N CA 0.681 53.754 53.050 0.037 0.000 0.726 30 N CB -0.948 37.559 38.487 0.032 0.000 0.908 30 N HN 0.407 nan 8.380 nan 0.000 0.542 31 V N -2.503 117.455 119.914 0.073 0.000 2.850 31 V HA 0.811 5.151 4.120 0.368 0.000 0.315 31 V C 0.733 176.984 176.094 0.261 0.000 1.064 31 V CA -0.523 61.868 62.300 0.152 0.000 0.979 31 V CB 2.061 33.937 31.823 0.088 0.000 1.039 31 V HN 0.179 nan 8.190 nan 0.000 0.452 32 T N 2.771 117.484 114.554 0.264 0.000 2.758 32 T HA 0.673 5.244 4.350 0.368 0.000 0.285 32 T C 0.280 174.923 174.700 -0.095 0.000 0.981 32 T CA 0.149 62.292 62.100 0.071 0.000 0.965 32 T CB 0.960 69.818 68.868 -0.018 0.000 0.927 32 T HN 1.278 nan 8.240 nan 0.000 0.448 33 G N 2.082 110.633 108.800 -0.416 0.000 2.356 33 G HA2 0.586 4.767 3.960 0.368 0.000 0.322 33 G HA3 0.586 4.767 3.960 0.368 0.000 0.322 33 G C -1.425 173.027 174.900 -0.747 0.000 1.125 33 G CA -0.490 43.969 45.100 -1.067 0.000 0.885 33 G HN 0.637 nan 8.290 nan 0.000 0.467 34 Y N 0.780 120.850 120.300 -0.383 0.000 2.335 34 Y HA 0.452 4.921 4.550 -0.135 0.000 0.338 34 Y C 0.823 176.712 175.900 -0.019 0.000 0.977 34 Y CA -0.741 57.277 58.100 -0.136 0.000 1.114 34 Y CB 1.781 40.187 38.460 -0.091 0.000 1.182 34 Y HN 0.470 nan 8.280 nan 0.000 0.463 35 R N 3.913 124.490 120.500 0.128 0.000 2.349 35 R HA 0.470 5.031 4.340 0.368 0.000 0.299 35 R C -1.491 174.978 176.300 0.281 0.000 1.027 35 R CA -0.350 55.828 56.100 0.130 0.000 0.958 35 R CB 0.677 31.006 30.300 0.050 0.000 1.047 35 R HN 0.782 nan 8.270 nan 0.000 0.468 36 Y N -0.888 119.457 120.300 0.076 0.000 2.788 36 Y HA 0.541 5.271 4.550 0.300 0.000 0.335 36 Y C -1.756 174.192 175.900 0.080 0.000 1.287 36 Y CA -1.179 56.961 58.100 0.067 0.000 1.068 36 Y CB 0.964 39.450 38.460 0.044 0.000 1.340 36 Y HN 0.558 nan 8.280 nan 0.000 0.449 37 S N 1.109 116.868 115.700 0.099 0.000 2.549 37 S HA 0.855 5.546 4.470 0.368 0.000 0.280 37 S C -1.814 172.833 174.600 0.078 0.000 1.109 37 S CA -1.000 57.124 58.200 -0.126 0.000 0.905 37 S CB 2.409 65.376 63.200 -0.387 0.000 1.081 37 S HN 0.664 nan 8.310 nan 0.000 0.477 38 K N 0.759 121.202 120.400 0.071 0.000 2.553 38 K HA 0.537 5.077 4.320 0.368 0.000 0.250 38 K C 0.344 176.980 176.600 0.061 0.000 0.953 38 K CA -0.114 56.249 56.287 0.126 0.000 0.800 38 K CB 1.396 34.033 32.500 0.228 0.000 1.243 38 K HN 1.511 nan 8.250 nan 0.000 0.435 39 G N 1.228 110.042 108.800 0.022 0.000 2.305 39 G HA2 -0.248 3.933 3.960 0.368 0.000 0.287 39 G HA3 -0.248 3.933 3.960 0.368 0.000 0.287 39 G C 0.815 175.702 174.900 -0.021 0.000 1.036 39 G CA 1.305 46.413 45.100 0.013 0.000 0.887 39 G HN 1.271 nan 8.290 nan 0.000 0.505 40 G N -2.765 105.987 108.800 -0.080 0.000 2.168 40 G HA2 0.258 4.439 3.960 0.368 0.000 0.263 40 G HA3 0.258 4.439 3.960 0.368 0.000 0.263 40 G C 0.588 175.384 174.900 -0.173 0.000 0.977 40 G CA 1.900 46.940 45.100 -0.100 0.000 0.659 40 G HN 2.164 nan 8.290 nan 0.000 0.533 41 K N 0.455 120.693 120.400 -0.269 0.000 2.118 41 K HA 0.804 5.345 4.320 0.368 0.000 0.254 41 K C -0.184 175.895 176.600 -0.869 0.000 0.961 41 K CA -0.502 55.509 56.287 -0.460 0.000 0.876 41 K CB 0.781 33.048 32.500 -0.388 0.000 1.077 41 K HN 0.524 nan 8.250 nan 0.000 0.440 42 H N 0.489 119.038 119.070 -0.869 0.000 2.538 42 H HA 0.526 5.299 4.556 0.363 0.000 0.353 42 H C -1.351 173.385 175.328 -0.988 0.000 1.109 42 H CA -0.352 55.266 56.048 -0.717 0.000 1.192 42 H CB 1.447 30.955 29.762 -0.424 0.000 1.555 42 H HN 0.670 nan 8.280 nan 0.000 0.518 43 Y N 0.839 120.903 120.300 -0.393 0.000 2.609 43 Y HA 0.428 5.191 4.550 0.355 0.000 0.342 43 Y C -0.418 175.300 175.900 -0.303 0.000 1.058 43 Y CA -0.910 56.942 58.100 -0.413 0.000 1.055 43 Y CB 2.323 40.358 38.460 -0.707 0.000 1.292 43 Y HN 0.300 nan 8.280 nan 0.000 0.476 44 L N 3.115 124.379 121.223 0.068 0.000 2.385 44 L HA 0.597 5.158 4.340 0.368 0.000 0.273 44 L C -1.173 175.737 176.870 0.067 0.000 0.990 44 L CA -0.735 54.116 54.840 0.018 0.000 0.821 44 L CB 2.242 44.312 42.059 0.019 0.000 1.279 44 L HN 0.597 nan 8.230 nan 0.000 0.412 45 I N 2.080 122.645 120.570 -0.008 0.000 2.603 45 I HA 0.571 4.962 4.170 0.368 0.000 0.300 45 I C -1.412 174.607 176.117 -0.164 0.000 1.017 45 I CA -0.334 61.012 61.300 0.077 0.000 1.098 45 I CB 1.858 39.954 38.000 0.160 0.000 1.279 45 I HN 0.377 nan 8.210 nan 0.000 0.437 46 F N 4.263 124.344 119.950 0.219 0.000 2.603 46 F HA 0.524 5.403 4.527 0.586 0.000 0.317 46 F C -0.738 175.198 175.800 0.227 0.000 1.066 46 F CA -0.694 57.433 58.000 0.213 0.000 0.941 46 F CB 1.814 40.884 39.000 0.117 0.000 1.291 46 F HN 0.416 nan 8.300 nan 0.000 0.472 47 D N 0.845 121.447 120.400 0.337 0.000 2.732 47 D HA 0.552 5.413 4.640 0.368 0.000 0.229 47 D C -1.652 174.652 176.300 0.008 0.000 1.152 47 D CA -0.800 53.280 54.000 0.133 0.000 0.854 47 D CB 3.032 43.851 40.800 0.031 0.000 1.590 47 D HN 0.461 nan 8.370 nan 0.000 0.468 48 K N 0.396 120.726 120.400 -0.116 0.000 2.557 48 K HA 0.220 4.761 4.320 0.368 0.000 0.257 48 K C -0.616 175.796 176.600 -0.313 0.000 0.933 48 K CA -0.492 55.613 56.287 -0.304 0.000 0.820 48 K CB 0.654 32.939 32.500 -0.358 0.000 1.330 48 K HN 0.585 nan 8.250 nan 0.000 0.432 49 H N 4.468 123.498 119.070 -0.066 0.000 2.655 49 H HA -0.183 4.598 4.556 0.375 0.000 0.313 49 H C -0.730 174.525 175.328 -0.123 0.000 1.141 49 H CA 1.055 57.056 56.048 -0.079 0.000 1.138 49 H CB -1.391 28.331 29.762 -0.066 0.000 1.446 49 H HN 0.827 nan 8.280 nan 0.000 0.415 50 Q N -2.306 117.428 119.800 -0.109 0.000 2.481 50 Q HA -0.189 4.372 4.340 0.368 0.000 0.272 50 Q C -0.178 175.631 176.000 -0.319 0.000 1.157 50 Q CA 1.524 57.200 55.803 -0.211 0.000 0.935 50 Q CB -0.918 27.741 28.738 -0.132 0.000 1.338 50 Q HN 0.694 nan 8.270 nan 0.000 0.494 51 K N -0.378 119.830 120.400 -0.319 0.000 2.435 51 K HA 0.690 5.230 4.320 0.368 0.000 0.251 51 K C -0.663 175.725 176.600 -0.353 0.000 0.954 51 K CA -0.625 55.468 56.287 -0.323 0.000 0.820 51 K CB 1.187 33.625 32.500 -0.104 0.000 1.292 51 K HN -0.138 nan 8.250 nan 0.000 0.436 52 F N 0.243 120.171 119.950 -0.036 0.000 2.470 52 F HA 0.459 5.192 4.527 0.344 0.000 0.329 52 F C 0.384 176.138 175.800 -0.076 0.000 1.072 52 F CA -0.513 57.465 58.000 -0.037 0.000 0.989 52 F CB 2.095 41.057 39.000 -0.063 0.000 1.193 52 F HN 0.245 nan 8.300 nan 0.000 0.481 53 T N 2.118 116.793 114.554 0.203 0.000 2.881 53 T HA 0.447 5.018 4.350 0.368 0.000 0.290 53 T C -0.853 173.928 174.700 0.134 0.000 1.000 53 T CA -0.787 61.347 62.100 0.056 0.000 0.978 53 T CB 1.665 70.561 68.868 0.047 0.000 0.997 53 T HN 0.500 nan 8.240 nan 0.000 0.443 54 R N 3.245 123.726 120.500 -0.033 0.000 2.393 54 R HA 0.565 5.125 4.340 0.368 0.000 0.315 54 R C -1.104 175.325 176.300 0.214 0.000 0.952 54 R CA -0.727 55.437 56.100 0.106 0.000 0.842 54 R CB 0.555 30.874 30.300 0.033 0.000 1.163 54 R HN 0.438 nan 8.270 nan 0.000 0.450 55 I N 3.989 124.752 120.570 0.320 0.000 2.378 55 I HA 0.216 4.606 4.170 0.368 0.000 0.291 55 I C 0.088 176.399 176.117 0.323 0.000 0.992 55 I CA -0.521 60.968 61.300 0.316 0.000 1.154 55 I CB 1.544 39.744 38.000 0.333 0.000 1.315 55 I HN 0.667 nan 8.210 nan 0.000 0.448 56 Q N 5.419 125.411 119.800 0.319 0.000 2.286 56 Q HA 0.406 4.967 4.340 0.368 0.000 0.257 56 Q C -1.025 174.808 176.000 -0.278 0.000 0.941 56 Q CA -0.477 55.314 55.803 -0.021 0.000 0.912 56 Q CB 1.218 29.945 28.738 -0.019 0.000 1.192 56 Q HN 0.401 nan 8.270 nan 0.000 0.410 57 I N 4.325 124.587 120.570 -0.513 0.000 2.460 57 I HA 0.418 4.809 4.170 0.368 0.000 0.298 57 I C -0.471 175.258 176.117 -0.647 0.000 0.989 57 I CA -0.318 60.767 61.300 -0.358 0.000 1.173 57 I CB 0.737 38.628 38.000 -0.182 0.000 1.338 57 I HN 0.609 nan 8.210 nan 0.000 0.456 58 F N 1.589 121.470 119.950 -0.114 0.000 2.620 58 F HA 0.740 5.493 4.527 0.377 0.000 0.320 58 F C 0.917 176.661 175.800 -0.093 0.000 1.069 58 F CA -0.113 57.787 58.000 -0.166 0.000 0.953 58 F CB 1.690 40.548 39.000 -0.236 0.000 1.322 58 F HN 0.745 nan 8.300 nan 0.000 0.479 59 G N 1.584 110.473 108.800 0.148 0.000 2.598 59 G HA2 -0.282 3.899 3.960 0.368 0.000 0.244 59 G HA3 -0.282 3.899 3.960 0.368 0.000 0.244 59 G C 0.603 175.519 174.900 0.026 0.000 1.302 59 G CA 0.137 45.300 45.100 0.105 0.000 0.903 59 G HN 0.960 nan 8.290 nan 0.000 0.575 60 K N 0.213 120.629 120.400 0.027 0.000 2.504 60 K HA 0.044 4.585 4.320 0.368 0.000 0.195 60 K C 1.474 178.068 176.600 -0.011 0.000 1.036 60 K CA 1.570 57.856 56.287 -0.002 0.000 0.984 60 K CB 0.088 32.593 32.500 0.009 0.000 0.788 60 K HN 0.370 nan 8.250 nan 0.000 0.488 61 D N 1.811 122.213 120.400 0.004 0.000 2.309 61 D HA -0.070 4.791 4.640 0.368 0.000 0.212 61 D C 1.560 177.833 176.300 -0.045 0.000 0.968 61 D CA 0.577 54.576 54.000 -0.000 0.000 0.882 61 D CB -0.087 40.732 40.800 0.033 0.000 0.918 61 D HN 0.312 nan 8.370 nan 0.000 0.503 62 I N 0.118 120.629 120.570 -0.099 0.000 2.567 62 I HA -0.215 4.176 4.170 0.368 0.000 0.257 62 I C 1.609 177.639 176.117 -0.145 0.000 1.184 62 I CA 1.306 62.489 61.300 -0.196 0.000 1.451 62 I CB -0.021 37.743 38.000 -0.394 0.000 1.089 62 I HN 0.115 nan 8.210 nan 0.000 0.441 63 E N -0.238 119.908 120.200 -0.090 0.000 2.601 63 E HA -0.015 4.556 4.350 0.368 0.000 0.219 63 E C 1.770 178.353 176.600 -0.028 0.000 0.964 63 E CA -0.208 56.159 56.400 -0.055 0.000 1.050 63 E CB -0.197 29.472 29.700 -0.051 0.000 1.068 63 E HN 0.125 nan 8.360 nan 0.000 0.496 64 R N 0.489 120.976 120.500 -0.021 0.000 2.096 64 R HA 0.075 4.636 4.340 0.368 0.000 0.235 64 R C 0.118 176.415 176.300 -0.006 0.000 1.127 64 R CA 0.923 57.019 56.100 -0.006 0.000 0.968 64 R CB -0.010 30.293 30.300 0.004 0.000 0.861 64 R HN 0.144 nan 8.270 nan 0.000 0.440 65 L N 3.279 124.495 121.223 -0.012 0.000 2.352 65 L HA 0.184 4.745 4.340 0.368 0.000 0.272 65 L C 0.096 176.956 176.870 -0.016 0.000 1.109 65 L CA 0.410 55.242 54.840 -0.013 0.000 0.952 65 L CB 0.874 42.927 42.059 -0.011 0.000 1.314 65 L HN 0.359 nan 8.230 nan 0.000 0.427 66 K N -0.512 119.882 120.400 -0.010 0.000 2.469 66 K HA 0.167 4.708 4.320 0.368 0.000 0.204 66 K C 0.432 177.035 176.600 0.004 0.000 1.047 66 K CA -0.272 56.014 56.287 -0.003 0.000 1.072 66 K CB 0.885 33.382 32.500 -0.005 0.000 0.863 66 K HN 0.268 nan 8.250 nan 0.000 0.530 67 T N 0.048 114.601 114.554 -0.002 0.000 2.918 67 T HA 0.266 4.837 4.350 0.368 0.000 0.286 67 T C 0.731 175.430 174.700 -0.002 0.000 1.026 67 T CA -0.677 61.422 62.100 -0.002 0.000 1.031 67 T CB 2.068 70.928 68.868 -0.013 0.000 1.046 67 T HN 0.224 nan 8.240 nan 0.000 0.479 68 R N 2.622 123.132 120.500 0.017 0.000 2.070 68 R HA 0.124 4.685 4.340 0.368 0.000 0.233 68 R C 0.626 176.912 176.300 -0.024 0.000 1.137 68 R CA 1.684 57.813 56.100 0.048 0.000 0.945 68 R CB -0.317 30.036 30.300 0.089 0.000 0.845 68 R HN 0.571 nan 8.270 nan 0.000 0.430 69 K N 1.012 121.357 120.400 -0.092 0.000 2.213 69 K HA 0.213 4.753 4.320 0.368 0.000 0.270 69 K C -1.162 175.279 176.600 -0.265 0.000 1.002 69 K CA -0.366 55.724 56.287 -0.330 0.000 0.868 69 K CB 0.671 33.066 32.500 -0.176 0.000 1.093 69 K HN 0.214 nan 8.250 nan 0.000 0.454 70 N N 6.756 125.244 118.700 -0.353 0.000 2.746 70 N HA 0.240 5.200 4.740 0.368 0.000 0.250 70 N C -2.738 172.688 175.510 -0.139 0.000 1.146 70 N CA -1.199 51.742 53.050 -0.181 0.000 0.828 70 N CB 1.796 40.204 38.487 -0.132 0.000 1.158 70 N HN 0.471 nan 8.380 nan 0.000 0.519 71 P HA 0.183 nan 4.420 nan 0.000 0.276 71 P C 0.692 178.003 177.300 0.017 0.000 1.252 71 P CA 0.356 63.438 63.100 -0.031 0.000 0.802 71 P CB 0.890 32.575 31.700 -0.025 0.000 1.035 72 G N -0.114 108.712 108.800 0.042 0.000 2.225 72 G HA2 -0.190 3.990 3.960 0.368 0.000 0.264 72 G HA3 -0.190 3.990 3.960 0.368 0.000 0.264 72 G C -0.313 174.624 174.900 0.062 0.000 1.060 72 G CA -0.190 44.938 45.100 0.047 0.000 0.833 72 G HN 0.413 nan 8.290 nan 0.000 0.498 73 L N -0.350 120.929 121.223 0.093 0.000 2.360 73 L HA 0.632 5.192 4.340 0.368 0.000 0.271 73 L C -0.275 176.631 176.870 0.061 0.000 1.057 73 L CA -1.056 53.846 54.840 0.103 0.000 0.803 73 L CB 1.207 43.385 42.059 0.198 0.000 1.207 73 L HN -0.041 nan 8.230 nan 0.000 0.445 74 D N 2.210 122.638 120.400 0.047 0.000 2.256 74 D HA 0.614 5.475 4.640 0.368 0.000 0.246 74 D C -0.572 175.731 176.300 0.004 0.000 1.042 74 D CA -0.047 53.965 54.000 0.020 0.000 0.841 74 D CB 2.277 43.103 40.800 0.044 0.000 1.223 74 D HN 0.218 nan 8.370 nan 0.000 0.470 75 I N 1.684 122.220 120.570 -0.056 0.000 2.466 75 I HA 0.290 4.681 4.170 0.368 0.000 0.289 75 I C -0.842 175.275 176.117 -0.000 0.000 1.026 75 I CA -1.063 60.196 61.300 -0.068 0.000 1.078 75 I CB 1.835 39.662 38.000 -0.289 0.000 1.249 75 I HN 0.154 nan 8.210 nan 0.000 0.429 76 F N 7.623 127.525 119.950 -0.079 0.000 2.371 76 F HA 0.498 5.245 4.527 0.368 0.000 0.363 76 F C -0.458 175.271 175.800 -0.118 0.000 1.122 76 F CA -0.503 57.441 58.000 -0.093 0.000 1.129 76 F CB 0.838 39.801 39.000 -0.062 0.000 1.173 76 F HN 0.065 nan 8.300 nan 0.000 0.489 77 V N 7.001 126.510 119.914 -0.675 0.000 2.398 77 V HA 0.479 4.819 4.120 0.368 0.000 0.286 77 V C -0.582 175.061 176.094 -0.751 0.000 1.026 77 V CA -0.771 61.213 62.300 -0.528 0.000 0.868 77 V CB 1.474 33.093 31.823 -0.342 0.000 0.982 77 V HN 0.489 nan 8.190 nan 0.000 0.443 78 V N 4.809 124.391 119.914 -0.553 0.000 2.443 78 V HA 0.352 4.693 4.120 0.368 0.000 0.293 78 V C 0.121 176.049 176.094 -0.277 0.000 1.021 78 V CA -1.079 60.908 62.300 -0.522 0.000 0.848 78 V CB 1.654 33.104 31.823 -0.621 0.000 0.998 78 V HN 0.861 nan 8.190 nan 0.000 0.424 79 K N 3.692 123.961 120.400 -0.219 0.000 2.436 79 K HA 0.102 4.642 4.320 0.368 0.000 0.282 79 K C 0.728 177.289 176.600 -0.063 0.000 1.044 79 K CA 0.109 56.326 56.287 -0.117 0.000 1.028 79 K CB 0.628 33.077 32.500 -0.085 0.000 0.919 79 K HN 0.661 nan 8.250 nan 0.000 0.474 80 E N 2.034 122.195 120.200 -0.065 0.000 2.244 80 E HA 0.104 4.674 4.350 0.368 0.000 0.196 80 E C -0.159 176.448 176.600 0.012 0.000 0.939 80 E CA 0.314 56.675 56.400 -0.065 0.000 0.884 80 E CB 0.814 30.317 29.700 -0.329 0.000 0.850 80 E HN 0.626 nan 8.360 nan 0.000 0.481 81 A N 0.771 123.643 122.820 0.086 0.000 2.606 81 A HA 0.591 5.131 4.320 0.368 0.000 0.293 81 A C -1.474 176.290 177.584 0.300 0.000 1.082 81 A CA -0.552 51.575 52.037 0.150 0.000 0.685 81 A CB 2.096 21.135 19.000 0.065 0.000 1.284 81 A HN -0.016 nan 8.150 nan 0.000 0.408 82 E N 0.332 120.678 120.200 0.243 0.000 2.343 82 E HA 0.468 5.039 4.350 0.368 0.000 0.278 82 E C -1.053 175.679 176.600 0.220 0.000 0.910 82 E CA -0.660 55.881 56.400 0.235 0.000 0.757 82 E CB 1.463 31.218 29.700 0.091 0.000 1.218 82 E HN 0.846 nan 8.360 nan 0.000 0.435 83 N N 2.125 120.981 118.700 0.261 0.000 2.604 83 N HA 0.304 5.265 4.740 0.368 0.000 0.297 83 N C 0.482 176.056 175.510 0.108 0.000 1.266 83 N CA -0.530 52.634 53.050 0.189 0.000 0.961 83 N CB 0.566 39.205 38.487 0.254 0.000 1.166 83 N HN 0.361 nan 8.380 nan 0.000 0.601 84 R N -0.269 120.280 120.500 0.082 0.000 2.189 84 R HA 0.018 4.579 4.340 0.368 0.000 0.223 84 R C 0.539 176.867 176.300 0.047 0.000 1.092 84 R CA 0.843 56.975 56.100 0.053 0.000 0.989 84 R CB -1.248 29.077 30.300 0.041 0.000 0.876 84 R HN 0.716 nan 8.270 nan 0.000 0.457 85 N N -0.318 118.421 118.700 0.064 0.000 2.515 85 N HA 0.020 4.981 4.740 0.368 0.000 0.185 85 N C 0.842 176.375 175.510 0.037 0.000 1.109 85 N CA 0.681 53.766 53.050 0.057 0.000 0.903 85 N CB 0.325 38.869 38.487 0.094 0.000 0.969 85 N HN 0.294 nan 8.380 nan 0.000 0.450 86 G N 0.216 109.038 108.800 0.037 0.000 2.136 86 G HA2 -0.277 3.904 3.960 0.368 0.000 0.242 86 G HA3 -0.277 3.904 3.960 0.368 0.000 0.242 86 G C -0.021 174.870 174.900 -0.015 0.000 0.989 86 G CA 0.115 45.221 45.100 0.010 0.000 0.682 86 G HN 0.290 nan 8.290 nan 0.000 0.522 87 T N 0.915 115.461 114.554 -0.012 0.000 2.799 87 T HA 0.442 5.012 4.350 0.368 0.000 0.296 87 T C 0.664 175.143 174.700 -0.369 0.000 0.947 87 T CA -0.071 61.938 62.100 -0.151 0.000 1.141 87 T CB 2.041 70.808 68.868 -0.169 0.000 0.891 87 T HN 0.345 nan 8.240 nan 0.000 0.533 88 V N 4.953 124.650 119.914 -0.362 0.000 2.509 88 V HA 0.462 4.803 4.120 0.368 0.000 0.284 88 V C -0.383 175.384 176.094 -0.546 0.000 1.047 88 V CA -0.582 61.532 62.300 -0.310 0.000 0.952 88 V CB 0.686 32.417 31.823 -0.153 0.000 0.988 88 V HN 0.715 nan 8.190 nan 0.000 0.469 89 F N 2.803 122.743 119.950 -0.017 0.000 2.469 89 F HA 0.711 5.463 4.527 0.375 0.000 0.332 89 F C 0.399 176.136 175.800 -0.106 0.000 1.103 89 F CA -0.201 57.785 58.000 -0.024 0.000 0.979 89 F CB 2.054 41.041 39.000 -0.021 0.000 1.137 89 F HN 0.452 nan 8.300 nan 0.000 0.463 90 S N 1.647 117.386 115.700 0.066 0.000 2.579 90 S HA 0.658 5.349 4.470 0.368 0.000 0.272 90 S C -1.993 172.672 174.600 0.108 0.000 1.141 90 S CA -0.574 57.589 58.200 -0.060 0.000 0.843 90 S CB 0.802 63.961 63.200 -0.068 0.000 1.122 90 S HN 0.332 nan 8.310 nan 0.000 0.468 91 Y N 2.242 122.674 120.300 0.219 0.000 2.331 91 Y HA 0.605 5.373 4.550 0.364 0.000 0.338 91 Y C 1.293 177.366 175.900 0.288 0.000 0.976 91 Y CA 0.180 58.480 58.100 0.334 0.000 1.137 91 Y CB 0.901 39.558 38.460 0.329 0.000 1.172 91 Y HN 1.179 nan 8.280 nan 0.000 0.478 92 G N 2.025 111.118 108.800 0.487 0.000 2.564 92 G HA2 0.068 4.249 3.960 0.368 0.000 0.273 92 G HA3 0.068 4.249 3.960 0.368 0.000 0.273 92 G C 0.860 175.906 174.900 0.242 0.000 1.242 92 G CA 0.339 45.650 45.100 0.352 0.000 0.951 92 G HN 1.851 nan 8.290 nan 0.000 0.564 93 G N -2.962 105.965 108.800 0.212 0.000 2.143 93 G HA2 0.094 4.275 3.960 0.368 0.000 0.248 93 G HA3 0.094 4.275 3.960 0.368 0.000 0.248 93 G C 0.378 175.370 174.900 0.153 0.000 0.991 93 G CA 0.990 46.210 45.100 0.200 0.000 0.689 93 G HN 1.864 nan 8.290 nan 0.000 0.522 94 V N 1.568 121.564 119.914 0.136 0.000 2.465 94 V HA 0.764 5.105 4.120 0.368 0.000 0.279 94 V C 0.773 176.924 176.094 0.095 0.000 1.045 94 V CA 0.463 62.834 62.300 0.120 0.000 0.938 94 V CB 1.301 33.218 31.823 0.156 0.000 0.986 94 V HN 0.864 nan 8.190 nan 0.000 0.467 95 T N 1.846 116.448 114.554 0.081 0.000 2.883 95 T HA 0.570 5.140 4.350 0.368 0.000 0.296 95 T C -0.691 174.048 174.700 0.064 0.000 1.117 95 T CA -1.175 60.963 62.100 0.064 0.000 1.006 95 T CB 1.756 70.656 68.868 0.053 0.000 1.191 95 T HN 0.468 nan 8.240 nan 0.000 0.508 96 K N 1.666 122.099 120.400 0.055 0.000 2.326 96 K HA 0.262 4.803 4.320 0.368 0.000 0.275 96 K C 0.634 177.268 176.600 0.056 0.000 1.018 96 K CA -0.761 55.558 56.287 0.054 0.000 0.962 96 K CB 0.793 33.320 32.500 0.046 0.000 0.953 96 K HN 0.736 nan 8.250 nan 0.000 0.475 97 K N 1.808 122.242 120.400 0.058 0.000 2.230 97 K HA 0.056 4.597 4.320 0.368 0.000 0.253 97 K C -0.205 176.440 176.600 0.075 0.000 1.008 97 K CA -0.513 55.812 56.287 0.063 0.000 0.910 97 K CB 0.319 32.853 32.500 0.057 0.000 0.994 97 K HN 0.286 nan 8.250 nan 0.000 0.495 98 N N 1.775 120.535 118.700 0.101 0.000 2.458 98 N HA -0.088 4.872 4.740 0.368 0.000 0.258 98 N C 0.558 176.132 175.510 0.107 0.000 1.219 98 N CA 0.234 53.371 53.050 0.145 0.000 0.902 98 N CB 1.222 39.858 38.487 0.250 0.000 1.076 98 N HN 0.716 nan 8.380 nan 0.000 0.455 99 Q N 1.395 121.255 119.800 0.101 0.000 2.212 99 Q HA 0.093 4.654 4.340 0.368 0.000 0.199 99 Q C 0.786 176.790 176.000 0.006 0.000 0.950 99 Q CA 0.418 56.252 55.803 0.050 0.000 0.863 99 Q CB 0.068 28.834 28.738 0.046 0.000 0.944 99 Q HN 0.719 nan 8.270 nan 0.000 0.465 100 G N -0.174 108.630 108.800 0.006 0.000 2.562 100 G HA2 0.515 4.696 3.960 0.368 0.000 0.275 100 G HA3 0.515 4.696 3.960 0.368 0.000 0.275 100 G C -1.219 173.425 174.900 -0.427 0.000 1.196 100 G CA -0.053 44.874 45.100 -0.287 0.000 0.908 100 G HN 0.320 nan 8.290 nan 0.000 0.524 101 A N -0.002 122.422 122.820 -0.659 0.000 2.335 101 A HA 0.726 5.267 4.320 0.368 0.000 0.304 101 A C -1.521 175.698 177.584 -0.608 0.000 1.118 101 A CA -0.553 51.245 52.037 -0.399 0.000 0.757 101 A CB 0.806 19.699 19.000 -0.179 0.000 1.188 101 A HN 0.571 nan 8.150 nan 0.000 0.460 102 Y N 0.458 120.746 120.300 -0.021 0.000 2.485 102 Y HA 0.436 5.205 4.550 0.366 0.000 0.345 102 Y C 0.566 176.437 175.900 -0.048 0.000 0.998 102 Y CA -0.579 57.445 58.100 -0.126 0.000 1.059 102 Y CB 1.559 39.944 38.460 -0.125 0.000 1.234 102 Y HN 0.752 nan 8.280 nan 0.000 0.461 103 Y N -2.165 118.217 120.300 0.136 0.000 2.444 103 Y HA 0.493 5.264 4.550 0.368 0.000 0.249 103 Y C -0.199 175.721 175.900 0.034 0.000 1.134 103 Y CA -0.275 57.861 58.100 0.060 0.000 1.261 103 Y CB 0.729 39.196 38.460 0.011 0.000 1.143 103 Y HN 0.457 nan 8.280 nan 0.000 0.523 104 D N -0.587 119.782 120.400 -0.051 0.000 2.825 104 D HA 0.143 5.003 4.640 0.368 0.000 0.327 104 D C -1.154 175.019 176.300 -0.211 0.000 1.277 104 D CA -1.147 52.782 54.000 -0.119 0.000 0.950 104 D CB 0.744 41.336 40.800 -0.347 0.000 1.438 104 D HN -0.028 nan 8.370 nan 0.000 0.526 105 Y N 0.459 120.619 120.300 -0.233 0.000 2.578 105 Y HA 0.249 5.020 4.550 0.367 0.000 0.339 105 Y C 1.339 177.004 175.900 -0.391 0.000 1.231 105 Y CA -0.573 57.156 58.100 -0.619 0.000 1.461 105 Y CB 0.060 37.986 38.460 -0.889 0.000 1.323 105 Y HN 0.169 nan 8.280 nan 0.000 0.590 106 L N -0.815 120.250 121.223 -0.262 0.000 2.585 106 L HA 0.449 5.010 4.340 0.368 0.000 0.226 106 L C -0.236 176.571 176.870 -0.106 0.000 1.113 106 L CA -0.050 54.629 54.840 -0.269 0.000 0.876 106 L CB -0.885 40.838 42.059 -0.561 0.000 1.072 106 L HN 0.698 nan 8.230 nan 0.000 0.468 107 N N 0.143 118.826 118.700 -0.028 0.000 2.636 107 N HA 0.656 5.617 4.740 0.368 0.000 0.261 107 N C -1.584 173.908 175.510 -0.030 0.000 1.195 107 N CA 0.214 53.259 53.050 -0.009 0.000 0.902 107 N CB 2.037 40.487 38.487 -0.062 0.000 1.627 107 N HN 0.060 nan 8.380 nan 0.000 0.491 108 A N 2.380 125.176 122.820 -0.041 0.000 3.355 108 A HA 0.425 4.965 4.320 0.368 0.000 0.290 108 A C -2.588 174.895 177.584 -0.168 0.000 0.973 108 A CA -0.958 50.967 52.037 -0.188 0.000 0.933 108 A CB 0.088 19.031 19.000 -0.095 0.000 1.138 108 A HN 0.476 nan 8.150 nan 0.000 0.490 109 P HA 0.065 nan 4.420 nan 0.000 0.266 109 P C -0.371 176.867 177.300 -0.104 0.000 1.195 109 P CA 0.300 63.343 63.100 -0.094 0.000 0.768 109 P CB 0.672 32.327 31.700 -0.076 0.000 0.838 110 K N 1.590 121.958 120.400 -0.055 0.000 2.436 110 K HA 0.142 4.682 4.320 0.368 0.000 0.275 110 K C -0.196 176.440 176.600 0.059 0.000 0.999 110 K CA 0.254 56.529 56.287 -0.019 0.000 0.980 110 K CB 0.088 32.583 32.500 -0.010 0.000 0.919 110 K HN 0.387 nan 8.250 nan 0.000 0.484 111 F N 3.947 123.819 119.950 -0.130 0.000 2.382 111 F HA 0.224 4.972 4.527 0.369 0.000 0.361 111 F C -0.865 174.866 175.800 -0.115 0.000 1.109 111 F CA -1.356 56.562 58.000 -0.136 0.000 1.031 111 F CB 0.680 39.573 39.000 -0.178 0.000 1.234 111 F HN 0.049 nan 8.300 nan 0.000 0.445 112 V N 8.072 127.985 119.914 -0.001 0.000 2.348 112 V HA 0.318 4.658 4.120 0.368 0.000 0.270 112 V C 0.237 176.154 176.094 -0.295 0.000 1.037 112 V CA -0.402 61.813 62.300 -0.141 0.000 0.872 112 V CB 0.996 32.774 31.823 -0.076 0.000 1.002 112 V HN 0.491 nan 8.190 nan 0.000 0.464 113 I N 5.711 126.035 120.570 -0.410 0.000 2.330 113 I HA 0.392 4.783 4.170 0.368 0.000 0.289 113 I C 0.241 176.216 176.117 -0.237 0.000 1.001 113 I CA -0.369 60.629 61.300 -0.503 0.000 1.193 113 I CB 1.149 38.606 38.000 -0.904 0.000 1.345 113 I HN 0.433 nan 8.210 nan 0.000 0.461 114 K N 6.825 127.120 120.400 -0.174 0.000 2.292 114 K HA 0.345 4.885 4.320 0.368 0.000 0.270 114 K C -0.478 176.099 176.600 -0.039 0.000 1.062 114 K CA -0.633 55.604 56.287 -0.085 0.000 0.916 114 K CB 1.456 33.904 32.500 -0.087 0.000 1.166 114 K HN 0.417 nan 8.250 nan 0.000 0.458 115 K N 3.333 123.768 120.400 0.059 0.000 2.265 115 K HA 0.131 4.672 4.320 0.368 0.000 0.267 115 K C -0.580 176.077 176.600 0.095 0.000 0.994 115 K CA -0.466 55.877 56.287 0.094 0.000 0.860 115 K CB 0.984 33.619 32.500 0.226 0.000 1.099 115 K HN 0.463 nan 8.250 nan 0.000 0.448 116 E N 2.454 122.687 120.200 0.054 0.000 2.415 116 E HA 0.034 4.605 4.350 0.368 0.000 0.263 116 E C 0.006 176.645 176.600 0.064 0.000 0.995 116 E CA -0.153 56.277 56.400 0.049 0.000 0.915 116 E CB 0.886 30.605 29.700 0.031 0.000 0.951 116 E HN 0.418 nan 8.360 nan 0.000 0.449 117 V N -0.496 119.456 119.914 0.064 0.000 3.156 117 V HA 0.350 4.691 4.120 0.368 0.000 0.311 117 V C -0.379 175.738 176.094 0.039 0.000 1.208 117 V CA -1.305 61.028 62.300 0.055 0.000 1.063 117 V CB 1.759 33.623 31.823 0.068 0.000 1.098 117 V HN 0.347 nan 8.190 nan 0.000 0.452 118 D N 1.545 121.963 120.400 0.029 0.000 2.451 118 D HA 0.488 5.348 4.640 0.368 0.000 0.254 118 D C 1.054 177.370 176.300 0.026 0.000 1.204 118 D CA 1.907 55.921 54.000 0.023 0.000 0.896 118 D CB 0.575 41.384 40.800 0.016 0.000 1.136 118 D HN 1.644 nan 8.370 nan 0.000 0.499 119 A N 1.681 124.515 122.820 0.023 0.000 3.168 119 A HA 0.029 4.570 4.320 0.368 0.000 0.249 119 A C 1.012 178.609 177.584 0.021 0.000 1.280 119 A CA 1.174 53.223 52.037 0.020 0.000 1.128 119 A CB -1.589 17.422 19.000 0.018 0.000 1.160 119 A HN 1.101 nan 8.150 nan 0.000 0.900 120 G N -3.115 105.701 108.800 0.028 0.000 2.392 120 G HA2 0.597 4.777 3.960 0.368 0.000 0.260 120 G HA3 0.597 4.777 3.960 0.368 0.000 0.260 120 G C -1.065 173.856 174.900 0.035 0.000 1.226 120 G CA 0.353 45.468 45.100 0.025 0.000 0.913 120 G HN 1.459 nan 8.290 nan 0.000 0.483 121 V N 0.310 120.242 119.914 0.031 0.000 2.686 121 V HA 0.618 4.958 4.120 0.368 0.000 0.306 121 V C -1.579 174.540 176.094 0.040 0.000 1.065 121 V CA -0.619 61.702 62.300 0.035 0.000 0.894 121 V CB 1.795 33.613 31.823 -0.007 0.000 1.004 121 V HN 0.793 nan 8.190 nan 0.000 0.424 122 Y N 2.286 122.549 120.300 -0.062 0.000 2.341 122 Y HA 0.600 5.371 4.550 0.367 0.000 0.338 122 Y C 0.357 176.129 175.900 -0.214 0.000 0.965 122 Y CA -0.227 57.787 58.100 -0.143 0.000 1.108 122 Y CB 1.948 40.318 38.460 -0.151 0.000 1.180 122 Y HN 0.657 nan 8.280 nan 0.000 0.458 123 T N 5.889 120.118 114.554 -0.542 0.000 2.749 123 T HA 0.305 4.875 4.350 0.368 0.000 0.287 123 T C -0.882 173.597 174.700 -0.369 0.000 0.970 123 T CA -0.519 61.380 62.100 -0.337 0.000 0.980 123 T CB -0.064 68.632 68.868 -0.286 0.000 0.924 123 T HN 0.508 nan 8.240 nan 0.000 0.456 124 H N 1.648 120.692 119.070 -0.043 0.000 2.457 124 H HA 0.489 5.266 4.556 0.368 0.000 0.335 124 H C -0.648 174.626 175.328 -0.090 0.000 1.115 124 H CA -0.563 55.500 56.048 0.025 0.000 1.219 124 H CB 1.745 31.550 29.762 0.072 0.000 1.471 124 H HN 0.277 nan 8.280 nan 0.000 0.491 125 V N 4.819 124.783 119.914 0.082 0.000 2.378 125 V HA 0.243 4.584 4.120 0.368 0.000 0.288 125 V C 0.120 176.247 176.094 0.056 0.000 1.016 125 V CA -0.738 61.573 62.300 0.018 0.000 0.840 125 V CB 1.259 33.084 31.823 0.002 0.000 0.994 125 V HN 0.610 nan 8.190 nan 0.000 0.431 126 K N 3.642 124.059 120.400 0.028 0.000 2.331 126 K HA 0.705 5.246 4.320 0.368 0.000 0.238 126 K C -0.768 175.822 176.600 -0.015 0.000 1.058 126 K CA -1.046 55.271 56.287 0.050 0.000 0.871 126 K CB 2.075 34.636 32.500 0.101 0.000 1.292 126 K HN 0.368 nan 8.250 nan 0.000 0.470 127 R N 0.695 121.113 120.500 -0.137 0.000 2.778 127 R HA 0.344 4.904 4.340 0.368 0.000 0.277 127 R C -0.731 175.271 176.300 -0.497 0.000 0.977 127 R CA -0.807 55.072 56.100 -0.369 0.000 0.950 127 R CB 1.211 31.121 30.300 -0.651 0.000 1.165 127 R HN 0.637 nan 8.270 nan 0.000 0.474 128 H N 1.271 119.974 119.070 -0.612 0.000 2.646 128 H HA 0.341 5.117 4.556 0.367 0.000 0.328 128 H C -1.115 173.836 175.328 -0.628 0.000 0.998 128 H CA -0.470 55.226 56.048 -0.587 0.000 1.225 128 H CB 0.401 29.881 29.762 -0.469 0.000 1.457 128 H HN 0.352 nan 8.280 nan 0.000 0.505 129 Y N 5.092 124.979 120.300 -0.690 0.000 2.335 129 Y HA 0.227 4.998 4.550 0.367 0.000 0.331 129 Y C 0.088 175.589 175.900 -0.664 0.000 1.094 129 Y CA -0.601 57.052 58.100 -0.744 0.000 1.253 129 Y CB 0.522 38.499 38.460 -0.805 0.000 1.203 129 Y HN 0.469 nan 8.280 nan 0.000 0.508 130 I N 4.380 124.720 120.570 -0.383 0.000 2.378 130 I HA 0.117 4.508 4.170 0.368 0.000 0.291 130 I C -0.515 175.401 176.117 -0.336 0.000 0.992 130 I CA -1.022 60.137 61.300 -0.235 0.000 1.154 130 I CB 1.051 38.971 38.000 -0.133 0.000 1.315 130 I HN 0.737 nan 8.210 nan 0.000 0.448 131 Y N 4.070 124.336 120.300 -0.055 0.000 2.467 131 Y HA 0.279 5.049 4.550 0.368 0.000 0.250 131 Y C 0.643 176.466 175.900 -0.129 0.000 1.155 131 Y CA -0.153 57.902 58.100 -0.074 0.000 1.249 131 Y CB 0.633 39.084 38.460 -0.014 0.000 1.146 131 Y HN 0.345 nan 8.280 nan 0.000 0.524 132 K N 0.353 120.756 120.400 0.005 0.000 2.259 132 K HA 0.216 4.757 4.320 0.368 0.000 0.252 132 K C 0.148 176.713 176.600 -0.057 0.000 0.936 132 K CA -0.457 55.825 56.287 -0.008 0.000 0.810 132 K CB 1.951 34.472 32.500 0.035 0.000 1.143 132 K HN 0.086 nan 8.250 nan 0.000 0.427 133 E N 1.190 121.370 120.200 -0.033 0.000 2.072 133 E HA -0.157 4.414 4.350 0.368 0.000 0.191 133 E C -0.142 176.457 176.600 -0.002 0.000 0.985 133 E CA 1.124 57.515 56.400 -0.016 0.000 0.801 133 E CB 0.294 30.021 29.700 0.046 0.000 0.750 133 E HN 0.398 nan 8.360 nan 0.000 0.452 134 E N 0.682 120.889 120.200 0.012 0.000 2.165 134 E HA 0.297 4.868 4.350 0.368 0.000 0.266 134 E C -1.660 174.943 176.600 0.004 0.000 0.889 134 E CA -0.451 55.954 56.400 0.010 0.000 0.756 134 E CB 1.557 31.272 29.700 0.025 0.000 1.131 134 E HN -0.174 nan 8.360 nan 0.000 0.411 135 V N 3.277 123.182 119.914 -0.015 0.000 2.540 135 V HA 0.319 4.659 4.120 0.368 0.000 0.302 135 V C 0.019 176.092 176.094 -0.036 0.000 1.035 135 V CA -0.989 61.297 62.300 -0.024 0.000 0.873 135 V CB 1.658 33.461 31.823 -0.033 0.000 0.992 135 V HN 0.780 nan 8.190 nan 0.000 0.428 136 S N 4.451 120.135 115.700 -0.027 0.000 2.565 136 S HA 0.423 5.113 4.470 0.368 0.000 0.276 136 S C 1.057 175.636 174.600 -0.034 0.000 1.326 136 S CA -0.626 57.566 58.200 -0.013 0.000 1.045 136 S CB 0.781 64.004 63.200 0.038 0.000 0.918 136 S HN 0.574 nan 8.310 nan 0.000 0.505 137 L N 1.624 122.837 121.223 -0.016 0.000 2.129 137 L HA -0.168 4.393 4.340 0.368 0.000 0.212 137 L C 2.793 179.635 176.870 -0.047 0.000 1.087 137 L CA 1.772 56.637 54.840 0.042 0.000 0.757 137 L CB -0.654 41.483 42.059 0.130 0.000 0.896 137 L HN 0.877 nan 8.230 nan 0.000 0.434 138 K N 0.690 121.092 120.400 0.002 0.000 2.020 138 K HA -0.283 4.257 4.320 0.368 0.000 0.212 138 K C 2.061 178.657 176.600 -0.006 0.000 1.050 138 K CA 2.094 58.417 56.287 0.059 0.000 0.929 138 K CB -0.078 32.532 32.500 0.183 0.000 0.714 138 K HN 0.299 nan 8.250 nan 0.000 0.443 139 E N 0.454 120.528 120.200 -0.210 0.000 2.051 139 E HA -0.185 4.385 4.350 0.368 0.000 0.192 139 E C 2.223 178.620 176.600 -0.337 0.000 0.991 139 E CA 1.070 57.053 56.400 -0.696 0.000 0.799 139 E CB -0.038 29.190 29.700 -0.786 0.000 0.748 139 E HN 0.324 nan 8.360 nan 0.000 0.449 140 L N 0.682 121.799 121.223 -0.177 0.000 2.017 140 L HA -0.215 4.346 4.340 0.368 0.000 0.208 140 L C 2.438 179.230 176.870 -0.130 0.000 1.073 140 L CA 1.779 56.554 54.840 -0.109 0.000 0.745 140 L CB -0.452 41.612 42.059 0.009 0.000 0.894 140 L HN 0.279 nan 8.230 nan 0.000 0.432 141 D N -0.345 119.870 120.400 -0.310 0.000 2.106 141 D HA -0.307 4.553 4.640 0.368 0.000 0.191 141 D C 2.041 178.280 176.300 -0.102 0.000 0.997 141 D CA 1.590 55.254 54.000 -0.560 0.000 0.834 141 D CB -0.144 40.071 40.800 -0.976 0.000 0.956 141 D HN 0.208 nan 8.370 nan 0.000 0.448 142 F N 0.865 120.816 119.950 0.001 0.000 2.084 142 F HA -0.022 4.729 4.527 0.373 0.000 0.296 142 F C 2.204 178.101 175.800 0.161 0.000 1.111 142 F CA 1.409 59.567 58.000 0.262 0.000 1.224 142 F CB -0.058 39.163 39.000 0.369 0.000 0.991 142 F HN -0.133 nan 8.300 nan 0.000 0.471 143 K N 0.106 120.659 120.400 0.255 0.000 2.057 143 K HA -0.142 4.399 4.320 0.368 0.000 0.207 143 K C 2.075 178.724 176.600 0.081 0.000 1.049 143 K CA 1.646 58.050 56.287 0.195 0.000 0.931 143 K CB -0.393 32.204 32.500 0.162 0.000 0.714 143 K HN 0.345 nan 8.250 nan 0.000 0.440 144 L N 0.570 121.753 121.223 -0.067 0.000 2.056 144 L HA -0.148 4.413 4.340 0.368 0.000 0.207 144 L C 2.512 179.425 176.870 0.072 0.000 1.078 144 L CA 1.159 55.953 54.840 -0.078 0.000 0.749 144 L CB -0.360 41.538 42.059 -0.269 0.000 0.901 144 L HN 0.140 nan 8.230 nan 0.000 0.433 145 R N -0.214 120.238 120.500 -0.079 0.000 2.081 145 R HA -0.231 4.330 4.340 0.368 0.000 0.235 145 R C 2.261 178.514 176.300 -0.078 0.000 1.131 145 R CA 1.620 57.613 56.100 -0.177 0.000 0.960 145 R CB -0.433 29.528 30.300 -0.566 0.000 0.856 145 R HN 0.418 nan 8.270 nan 0.000 0.436 146 Q N 0.039 119.798 119.800 -0.068 0.000 2.096 146 Q HA -0.239 4.322 4.340 0.368 0.000 0.204 146 Q C 1.901 177.966 176.000 0.108 0.000 0.982 146 Q CA 1.667 57.469 55.803 -0.001 0.000 0.850 146 Q CB -0.181 28.552 28.738 -0.008 0.000 0.901 146 Q HN 0.386 nan 8.270 nan 0.000 0.422 147 Y N 0.456 120.800 120.300 0.075 0.000 2.181 147 Y HA -0.197 4.574 4.550 0.367 0.000 0.288 147 Y C 1.626 177.621 175.900 0.159 0.000 1.146 147 Y CA 1.626 59.812 58.100 0.143 0.000 1.164 147 Y CB -0.077 38.514 38.460 0.218 0.000 0.982 147 Y HN 0.108 nan 8.280 nan 0.000 0.515 148 L N -0.580 120.753 121.223 0.184 0.000 2.141 148 L HA -0.178 4.382 4.340 0.368 0.000 0.209 148 L C 2.309 179.157 176.870 -0.036 0.000 1.094 148 L CA 1.044 55.937 54.840 0.088 0.000 0.763 148 L CB -0.450 41.641 42.059 0.055 0.000 0.908 148 L HN 0.266 nan 8.230 nan 0.000 0.437 149 I N -0.511 120.025 120.570 -0.055 0.000 2.252 149 I HA -0.285 4.105 4.170 0.368 0.000 0.245 149 I C 2.537 178.613 176.117 -0.068 0.000 1.102 149 I CA 1.340 62.611 61.300 -0.048 0.000 1.385 149 I CB -0.173 37.844 38.000 0.029 0.000 1.064 149 I HN 0.299 nan 8.210 nan 0.000 0.414 150 Q N 0.240 119.985 119.800 -0.092 0.000 2.172 150 Q HA -0.130 4.431 4.340 0.368 0.000 0.200 150 Q C 1.349 177.201 176.000 -0.248 0.000 0.964 150 Q CA 1.495 57.221 55.803 -0.129 0.000 0.855 150 Q CB 0.001 28.681 28.738 -0.097 0.000 0.918 150 Q HN 0.578 nan 8.270 nan 0.000 0.444 151 N N -1.803 116.666 118.700 -0.385 0.000 2.317 151 N HA 0.124 5.085 4.740 0.368 0.000 0.199 151 N C -0.149 174.797 175.510 -0.939 0.000 1.145 151 N CA 0.101 52.747 53.050 -0.674 0.000 0.882 151 N CB 0.749 38.673 38.487 -0.938 0.000 1.113 151 N HN 0.005 nan 8.380 nan 0.000 0.486 152 F N 0.706 120.480 119.950 -0.292 0.000 2.815 152 F HA 0.288 5.035 4.527 0.367 0.000 0.323 152 F C -0.226 175.466 175.800 -0.180 0.000 1.151 152 F CA -0.519 57.334 58.000 -0.245 0.000 1.191 152 F CB 0.533 39.378 39.000 -0.258 0.000 1.069 152 F HN -0.211 nan 8.300 nan 0.000 0.514 153 D N 0.899 121.253 120.400 -0.077 0.000 2.945 153 D HA -0.194 4.666 4.640 0.368 0.000 0.225 153 D C 0.145 176.400 176.300 -0.076 0.000 1.158 153 D CA 0.421 54.384 54.000 -0.062 0.000 0.805 153 D CB -1.221 39.552 40.800 -0.045 0.000 1.098 153 D HN 0.204 nan 8.370 nan 0.000 0.426 154 L N 0.178 121.323 121.223 -0.130 0.000 2.540 154 L HA -0.015 4.545 4.340 0.368 0.000 0.276 154 L C 0.571 177.271 176.870 -0.282 0.000 1.212 154 L CA 0.477 55.122 54.840 -0.325 0.000 0.893 154 L CB -0.311 41.452 42.059 -0.493 0.000 1.138 154 L HN 0.243 nan 8.230 nan 0.000 0.491 155 Y N 2.069 122.319 120.300 -0.084 0.000 4.729 155 Y HA -0.303 4.467 4.550 0.367 0.000 0.239 155 Y C 1.410 177.203 175.900 -0.179 0.000 1.043 155 Y CA 0.972 58.975 58.100 -0.163 0.000 2.045 155 Y CB -2.088 36.283 38.460 -0.148 0.000 1.599 155 Y HN 0.665 nan 8.280 nan 0.000 0.655 156 K N 0.333 120.731 120.400 -0.004 0.000 2.305 156 K HA 0.086 4.626 4.320 0.368 0.000 0.199 156 K C 0.642 177.225 176.600 -0.029 0.000 1.047 156 K CA 0.716 57.001 56.287 -0.003 0.000 0.976 156 K CB 0.310 32.817 32.500 0.012 0.000 0.765 156 K HN 0.228 nan 8.250 nan 0.000 0.474 157 K N 0.286 120.665 120.400 -0.036 0.000 2.340 157 K HA 0.286 4.827 4.320 0.368 0.000 0.244 157 K C -0.736 175.840 176.600 -0.040 0.000 0.973 157 K CA -0.882 55.408 56.287 0.005 0.000 0.828 157 K CB 1.357 33.890 32.500 0.055 0.000 1.226 157 K HN -0.218 nan 8.250 nan 0.000 0.437 158 F N 2.998 122.956 119.950 0.014 0.000 2.578 158 F HA 0.026 4.774 4.527 0.368 0.000 0.376 158 F C -0.899 174.929 175.800 0.047 0.000 1.085 158 F CA -0.994 57.020 58.000 0.023 0.000 1.260 158 F CB 0.534 39.534 39.000 0.002 0.000 1.095 158 F HN 0.443 nan 8.300 nan 0.000 0.573 159 P HA -0.093 nan 4.420 nan 0.000 0.229 159 P C 0.163 177.539 177.300 0.125 0.000 1.160 159 P CA 0.854 64.042 63.100 0.148 0.000 0.777 159 P CB 0.318 32.144 31.700 0.210 0.000 0.814 160 K N -0.056 120.435 120.400 0.151 0.000 1.824 160 K HA -0.211 4.330 4.320 0.368 0.000 0.120 160 K C 0.931 177.577 176.600 0.077 0.000 1.268 160 K CA 2.157 58.503 56.287 0.099 0.000 0.420 160 K CB -2.014 30.530 32.500 0.074 0.000 0.586 160 K HN 0.289 nan 8.250 nan 0.000 0.907 161 D N 1.321 121.752 120.400 0.051 0.000 2.328 161 D HA 0.036 4.897 4.640 0.368 0.000 0.226 161 D C -0.212 176.108 176.300 0.033 0.000 1.066 161 D CA 0.142 54.165 54.000 0.039 0.000 0.861 161 D CB -0.016 40.797 40.800 0.022 0.000 0.912 161 D HN 0.208 nan 8.370 nan 0.000 0.521 162 S N 0.373 116.095 115.700 0.036 0.000 2.558 162 S HA 0.151 4.841 4.470 0.368 0.000 0.291 162 S C 0.196 174.813 174.600 0.028 0.000 1.306 162 S CA 0.175 58.385 58.200 0.017 0.000 1.056 162 S CB 0.680 63.880 63.200 0.000 0.000 0.836 162 S HN 0.247 nan 8.310 nan 0.000 0.504 163 K N 1.229 121.638 120.400 0.015 0.000 2.536 163 K HA 0.544 5.085 4.320 0.368 0.000 0.269 163 K C -1.254 175.366 176.600 0.034 0.000 0.965 163 K CA -0.617 55.692 56.287 0.037 0.000 0.860 163 K CB 1.608 34.120 32.500 0.020 0.000 1.423 163 K HN 0.382 nan 8.250 nan 0.000 0.438 164 I N 1.539 122.151 120.570 0.071 0.000 2.412 164 I HA 0.349 4.740 4.170 0.368 0.000 0.296 164 I C -0.595 175.468 176.117 -0.091 0.000 0.987 164 I CA -0.657 60.680 61.300 0.061 0.000 1.180 164 I CB 1.693 39.809 38.000 0.194 0.000 1.340 164 I HN 0.379 nan 8.210 nan 0.000 0.455 165 K N 5.540 125.881 120.400 -0.098 0.000 2.426 165 K HA 0.593 5.133 4.320 0.368 0.000 0.254 165 K C -1.649 174.874 176.600 -0.128 0.000 0.936 165 K CA -0.552 55.645 56.287 -0.151 0.000 0.801 165 K CB 1.897 34.310 32.500 -0.145 0.000 1.139 165 K HN 0.373 nan 8.250 nan 0.000 0.424 166 V N 6.340 126.168 119.914 -0.143 0.000 2.370 166 V HA 0.409 4.750 4.120 0.368 0.000 0.279 166 V C -0.143 175.989 176.094 0.063 0.000 1.029 166 V CA -0.651 61.616 62.300 -0.054 0.000 0.870 166 V CB 1.049 32.834 31.823 -0.063 0.000 0.984 166 V HN 0.672 nan 8.190 nan 0.000 0.451 167 I N 5.794 126.387 120.570 0.038 0.000 2.404 167 I HA 0.464 4.855 4.170 0.368 0.000 0.293 167 I C -0.065 176.087 176.117 0.058 0.000 0.992 167 I CA -0.442 60.892 61.300 0.057 0.000 1.149 167 I CB 1.767 39.772 38.000 0.008 0.000 1.315 167 I HN 0.375 nan 8.210 nan 0.000 0.446 168 M N 4.382 124.025 119.600 0.072 0.000 2.359 168 M HA 0.359 5.060 4.480 0.368 0.000 0.322 168 M C 1.103 177.423 176.300 0.033 0.000 1.166 168 M CA -0.488 54.851 55.300 0.064 0.000 1.067 168 M CB 1.013 33.667 32.600 0.090 0.000 1.523 168 M HN 0.481 nan 8.290 nan 0.000 0.467 169 K N 0.758 121.174 120.400 0.026 0.000 2.103 169 K HA -0.199 4.342 4.320 0.368 0.000 0.207 169 K C 0.973 177.580 176.600 0.012 0.000 1.048 169 K CA 1.885 58.181 56.287 0.015 0.000 0.930 169 K CB -0.158 32.349 32.500 0.012 0.000 0.716 169 K HN 0.703 nan 8.250 nan 0.000 0.444 170 D N -0.923 119.485 120.400 0.014 0.000 2.363 170 D HA -0.027 4.834 4.640 0.368 0.000 0.226 170 D C 1.109 177.411 176.300 0.003 0.000 1.020 170 D CA 0.995 54.999 54.000 0.006 0.000 0.892 170 D CB 0.262 41.065 40.800 0.004 0.000 0.900 170 D HN 0.312 nan 8.370 nan 0.000 0.531 171 G N -0.917 107.890 108.800 0.011 0.000 2.194 171 G HA2 -0.160 4.021 3.960 0.368 0.000 0.236 171 G HA3 -0.160 4.021 3.960 0.368 0.000 0.236 171 G C 0.688 175.610 174.900 0.035 0.000 0.987 171 G CA 0.053 45.168 45.100 0.025 0.000 0.635 171 G HN 0.780 nan 8.290 nan 0.000 0.520 172 G N -0.010 108.770 108.800 -0.034 0.000 2.594 172 G HA2 0.650 4.831 3.960 0.368 0.000 0.243 172 G HA3 0.650 4.831 3.960 0.368 0.000 0.243 172 G C -0.235 174.575 174.900 -0.150 0.000 1.229 172 G CA 0.471 45.466 45.100 -0.175 0.000 0.843 172 G HN 1.584 nan 8.290 nan 0.000 0.578 173 Y N -1.333 118.717 120.300 -0.416 0.000 2.625 173 Y HA 0.713 5.484 4.550 0.368 0.000 0.338 173 Y C -1.729 173.744 175.900 -0.712 0.000 1.123 173 Y CA -2.189 55.668 58.100 -0.404 0.000 1.046 173 Y CB 1.298 39.629 38.460 -0.215 0.000 1.299 173 Y HN 0.490 nan 8.280 nan 0.000 0.464 174 Y N -0.006 120.311 120.300 0.029 0.000 2.442 174 Y HA 0.678 5.450 4.550 0.370 0.000 0.344 174 Y C -0.505 175.238 175.900 -0.262 0.000 0.976 174 Y CA -1.048 56.975 58.100 -0.128 0.000 1.040 174 Y CB 2.777 41.120 38.460 -0.195 0.000 1.228 174 Y HN 0.704 nan 8.280 nan 0.000 0.451 175 T N 4.106 118.612 114.554 -0.080 0.000 2.807 175 T HA 0.552 5.123 4.350 0.368 0.000 0.279 175 T C -1.295 173.353 174.700 -0.087 0.000 0.993 175 T CA -0.646 61.378 62.100 -0.128 0.000 0.970 175 T CB 0.381 69.279 68.868 0.051 0.000 0.950 175 T HN 0.203 nan 8.240 nan 0.000 0.441 176 F N 1.924 121.926 119.950 0.087 0.000 2.382 176 F HA 0.366 5.114 4.527 0.369 0.000 0.361 176 F C 0.739 176.571 175.800 0.054 0.000 1.109 176 F CA -1.645 56.395 58.000 0.068 0.000 1.031 176 F CB 0.641 39.667 39.000 0.043 0.000 1.234 176 F HN 0.480 nan 8.300 nan 0.000 0.445 177 E N 3.861 124.203 120.200 0.236 0.000 2.257 177 E HA 0.165 4.736 4.350 0.368 0.000 0.278 177 E C 0.679 177.373 176.600 0.158 0.000 1.049 177 E CA -0.114 56.379 56.400 0.154 0.000 0.876 177 E CB 1.123 30.897 29.700 0.123 0.000 1.035 177 E HN 0.672 nan 8.360 nan 0.000 0.419 178 L N 2.929 124.232 121.223 0.134 0.000 2.554 178 L HA -0.090 4.471 4.340 0.368 0.000 0.226 178 L C 1.614 178.633 176.870 0.248 0.000 1.137 178 L CA 0.168 55.104 54.840 0.159 0.000 0.863 178 L CB -0.461 41.637 42.059 0.064 0.000 0.985 178 L HN 0.493 nan 8.230 nan 0.000 0.451 179 N N 1.386 120.192 118.700 0.178 0.000 2.461 179 N HA -0.080 4.881 4.740 0.368 0.000 0.188 179 N C 0.157 175.735 175.510 0.113 0.000 1.134 179 N CA 0.209 53.355 53.050 0.160 0.000 0.878 179 N CB 0.038 38.602 38.487 0.128 0.000 0.972 179 N HN 0.465 nan 8.380 nan 0.000 0.456 180 K N -1.821 118.653 120.400 0.124 0.000 2.548 180 K HA 0.333 4.873 4.320 0.368 0.000 0.282 180 K C -1.049 175.639 176.600 0.148 0.000 1.006 180 K CA -1.037 55.307 56.287 0.095 0.000 0.892 180 K CB 1.585 34.127 32.500 0.069 0.000 1.499 180 K HN -0.167 nan 8.250 nan 0.000 0.433 181 K N 1.047 121.516 120.400 0.116 0.000 2.380 181 K HA 0.038 4.579 4.320 0.368 0.000 0.267 181 K C -0.134 176.557 176.600 0.151 0.000 0.990 181 K CA -0.536 55.849 56.287 0.163 0.000 0.946 181 K CB 0.352 32.800 32.500 -0.087 0.000 0.937 181 K HN 0.575 nan 8.250 nan 0.000 0.491 182 L N 3.540 124.891 121.223 0.213 0.000 2.559 182 L HA -0.068 4.493 4.340 0.368 0.000 0.282 182 L C -0.536 176.368 176.870 0.057 0.000 1.232 182 L CA 0.691 55.604 54.840 0.123 0.000 0.885 182 L CB 0.451 42.561 42.059 0.085 0.000 1.131 182 L HN 0.555 nan 8.230 nan 0.000 0.498 183 Q N 6.727 126.549 119.800 0.036 0.000 2.311 183 Q HA 0.108 4.669 4.340 0.368 0.000 0.272 183 Q C -1.582 174.341 176.000 -0.128 0.000 1.012 183 Q CA -0.714 55.075 55.803 -0.024 0.000 0.891 183 Q CB 0.227 28.966 28.738 0.001 0.000 1.201 183 Q HN 0.500 nan 8.270 nan 0.000 0.391 184 P HA -0.234 nan 4.420 nan 0.000 0.216 184 P C 0.414 177.064 177.300 -1.083 0.000 1.150 184 P CA 1.321 64.025 63.100 -0.660 0.000 0.843 184 P CB 0.177 31.409 31.700 -0.780 0.000 0.787 185 H N -1.395 117.246 119.070 -0.715 0.000 2.545 185 H HA 0.067 4.846 4.556 0.372 0.000 0.282 185 H C 1.485 176.666 175.328 -0.245 0.000 1.020 185 H CA 0.818 56.559 56.048 -0.511 0.000 1.243 185 H CB 0.161 29.809 29.762 -0.189 0.000 1.377 185 H HN 0.176 nan 8.280 nan 0.000 0.581 186 R N -0.377 120.056 120.500 -0.112 0.000 2.334 186 R HA 0.135 4.696 4.340 0.368 0.000 0.216 186 R C 1.621 177.919 176.300 -0.004 0.000 0.905 186 R CA -0.107 55.993 56.100 0.001 0.000 1.064 186 R CB 0.320 30.661 30.300 0.068 0.000 1.046 186 R HN 0.187 nan 8.270 nan 0.000 0.508 187 M N -0.226 119.316 119.600 -0.098 0.000 2.618 187 M HA 0.024 4.725 4.480 0.368 0.000 0.240 187 M C 0.999 177.380 176.300 0.134 0.000 1.123 187 M CA 1.012 56.331 55.300 0.030 0.000 1.060 187 M CB 0.548 33.174 32.600 0.043 0.000 1.535 187 M HN -0.024 nan 8.290 nan 0.000 0.507 188 S N -0.462 115.329 115.700 0.153 0.000 2.535 188 S HA 0.053 4.744 4.470 0.368 0.000 0.214 188 S C 0.036 174.695 174.600 0.097 0.000 0.980 188 S CA -0.136 58.161 58.200 0.162 0.000 0.907 188 S CB 0.056 63.377 63.200 0.203 0.000 0.790 188 S HN 0.358 nan 8.310 nan 0.000 0.510 189 D N 1.842 122.287 120.400 0.075 0.000 2.424 189 D HA 0.278 5.139 4.640 0.368 0.000 0.244 189 D C -0.266 176.036 176.300 0.003 0.000 1.134 189 D CA 0.384 54.410 54.000 0.044 0.000 0.881 189 D CB 1.113 41.943 40.800 0.050 0.000 1.191 189 D HN -0.052 nan 8.370 nan 0.000 0.445 190 V N 2.797 122.702 119.914 -0.015 0.000 2.823 190 V HA 0.572 4.912 4.120 0.368 0.000 0.312 190 V C 0.280 176.327 176.094 -0.077 0.000 1.072 190 V CA -0.866 61.413 62.300 -0.036 0.000 0.937 190 V CB 1.976 33.801 31.823 0.003 0.000 1.013 190 V HN 0.448 nan 8.190 nan 0.000 0.430 191 I N -0.927 119.582 120.570 -0.102 0.000 3.042 191 I HA 0.673 5.064 4.170 0.368 0.000 0.310 191 I C -1.012 175.080 176.117 -0.042 0.000 1.117 191 I CA -0.774 60.466 61.300 -0.100 0.000 1.003 191 I CB 2.367 40.228 38.000 -0.230 0.000 1.228 191 I HN 0.464 nan 8.210 nan 0.000 0.443 192 D N 2.692 123.085 120.400 -0.012 0.000 2.336 192 D HA 0.233 5.094 4.640 0.368 0.000 0.249 192 D C 1.220 177.511 176.300 -0.015 0.000 1.213 192 D CA 0.255 54.252 54.000 -0.004 0.000 0.870 192 D CB 1.801 42.607 40.800 0.011 0.000 1.076 192 D HN 0.818 nan 8.370 nan 0.000 0.483 193 G N 4.148 112.932 108.800 -0.028 0.000 2.475 193 G HA2 -0.293 3.888 3.960 0.368 0.000 0.220 193 G HA3 -0.293 3.888 3.960 0.368 0.000 0.220 193 G C 1.520 176.392 174.900 -0.046 0.000 1.125 193 G CA 0.413 45.488 45.100 -0.040 0.000 0.755 193 G HN 0.511 nan 8.290 nan 0.000 0.565 194 R N -0.127 120.347 120.500 -0.043 0.000 2.189 194 R HA 0.028 4.589 4.340 0.368 0.000 0.223 194 R C 1.279 177.568 176.300 -0.017 0.000 1.092 194 R CA 0.904 56.980 56.100 -0.039 0.000 0.989 194 R CB 0.010 30.292 30.300 -0.030 0.000 0.876 194 R HN 0.217 nan 8.270 nan 0.000 0.457 195 N N 0.095 118.792 118.700 -0.005 0.000 2.236 195 N HA 0.131 5.092 4.740 0.368 0.000 0.196 195 N C -0.156 175.363 175.510 0.015 0.000 1.114 195 N CA 0.128 53.183 53.050 0.009 0.000 0.859 195 N CB 0.559 39.059 38.487 0.021 0.000 0.982 195 N HN 0.102 nan 8.380 nan 0.000 0.493 196 I N 1.022 121.593 120.570 0.003 0.000 2.556 196 I HA -0.045 4.346 4.170 0.368 0.000 0.284 196 I C 1.662 177.775 176.117 -0.006 0.000 1.114 196 I CA 0.053 61.355 61.300 0.004 0.000 1.418 196 I CB 1.159 39.149 38.000 -0.016 0.000 1.394 196 I HN -0.050 nan 8.210 nan 0.000 0.552 197 E N 6.330 126.530 120.200 0.001 0.000 2.099 197 E HA 0.088 4.658 4.350 0.368 0.000 0.191 197 E C 0.151 176.741 176.600 -0.016 0.000 0.962 197 E CA 1.059 57.455 56.400 -0.006 0.000 0.826 197 E CB 0.424 30.125 29.700 0.001 0.000 0.788 197 E HN 0.563 nan 8.360 nan 0.000 0.461 198 K N -0.921 119.469 120.400 -0.017 0.000 2.597 198 K HA 0.362 4.903 4.320 0.368 0.000 0.282 198 K C -1.628 174.958 176.600 -0.023 0.000 0.975 198 K CA -0.566 55.710 56.287 -0.019 0.000 0.867 198 K CB 0.971 33.463 32.500 -0.013 0.000 1.465 198 K HN 0.033 nan 8.250 nan 0.000 0.417 199 M N 2.117 121.716 119.600 -0.001 0.000 2.518 199 M HA 0.406 5.107 4.480 0.368 0.000 0.300 199 M C -1.299 175.107 176.300 0.177 0.000 1.175 199 M CA -0.704 54.600 55.300 0.006 0.000 0.890 199 M CB 2.527 35.004 32.600 -0.205 0.000 1.710 199 M HN 0.514 nan 8.290 nan 0.000 0.453 200 E N 1.071 121.349 120.200 0.130 0.000 2.288 200 E HA 0.822 5.392 4.350 0.368 0.000 0.268 200 E C -1.360 175.310 176.600 0.117 0.000 0.885 200 E CA -0.969 55.485 56.400 0.089 0.000 0.767 200 E CB 2.697 32.386 29.700 -0.018 0.000 1.220 200 E HN 0.712 nan 8.360 nan 0.000 0.427 201 A N 2.561 125.382 122.820 0.002 0.000 2.422 201 A HA 0.619 5.160 4.320 0.368 0.000 0.302 201 A C -1.307 176.213 177.584 -0.105 0.000 1.041 201 A CA -0.889 51.132 52.037 -0.027 0.000 0.708 201 A CB 1.024 19.991 19.000 -0.055 0.000 1.257 201 A HN 0.614 nan 8.150 nan 0.000 0.414 202 N N 1.064 119.722 118.700 -0.070 0.000 2.443 202 N HA 0.633 5.594 4.740 0.368 0.000 0.269 202 N C -1.144 174.329 175.510 -0.062 0.000 0.985 202 N CA -0.100 52.909 53.050 -0.069 0.000 0.921 202 N CB 1.378 39.835 38.487 -0.051 0.000 1.195 202 N HN 0.582 nan 8.380 nan 0.000 0.492 203 I N 1.575 122.104 120.570 -0.068 0.000 2.474 203 I HA 0.428 4.819 4.170 0.368 0.000 0.294 203 I C 0.579 176.678 176.117 -0.029 0.000 1.005 203 I CA -0.956 60.303 61.300 -0.067 0.000 1.113 203 I CB 1.514 39.465 38.000 -0.081 0.000 1.289 203 I HN 0.252 nan 8.210 nan 0.000 0.436 204 R N 0.000 120.487 120.500 -0.021 0.000 2.786 204 R HA 0.000 4.561 4.340 0.368 0.000 0.208 204 R CA 0.000 56.105 56.100 0.008 0.000 0.921 204 R CB 0.000 30.317 30.300 0.028 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535