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 3g56_1_A DATA FIRST_RESID 8 DATA SEQUENCE SDDEVLEAAT VVLKRCGPIE FTLSGVAKEV GLSRAALIQR FTNRDTLLVR DATA SEQUENCE MMERGVEQVR HYLNAIPIGA GPQGLWEFLQ VLVRSMNXXX DFSVNYLISW DATA SEQUENCE YELQVPELRT LAIQRNRAVV EGIRKRLPPG APAAAELLLH SVIAGATMQW DATA SEQUENCE AVDPDGELAD HVLAQIAAIL CLMFPEHDDF QLL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.623 174.600 0.038 0.000 1.055 8 S CA 0.000 58.214 58.200 0.024 0.000 1.107 8 S CB 0.000 63.215 63.200 0.025 0.000 0.593 9 D N 1.572 122.002 120.400 0.052 0.000 4.448 9 D HA -0.300 4.335 4.640 -0.010 0.000 0.249 9 D C 0.638 177.016 176.300 0.130 0.000 1.774 9 D CA 2.405 56.461 54.000 0.093 0.000 1.581 9 D CB -1.060 39.766 40.800 0.044 0.000 0.944 9 D HN 0.593 nan 8.370 nan 0.000 0.964 10 D N -0.234 120.214 120.400 0.079 0.000 2.348 10 D HA 0.097 4.731 4.640 -0.010 0.000 0.211 10 D C 1.947 178.275 176.300 0.048 0.000 0.998 10 D CA 1.801 55.839 54.000 0.064 0.000 0.873 10 D CB -0.001 40.822 40.800 0.038 0.000 0.925 10 D HN 0.612 nan 8.370 nan 0.000 0.524 11 E N -0.109 120.121 120.200 0.049 0.000 2.204 11 E HA -0.067 4.277 4.350 -0.010 0.000 0.194 11 E C 2.188 178.818 176.600 0.049 0.000 0.989 11 E CA 1.144 57.567 56.400 0.040 0.000 0.824 11 E CB -0.759 28.963 29.700 0.037 0.000 0.756 11 E HN 0.219 nan 8.360 nan 0.000 0.477 12 V N 0.596 120.558 119.914 0.080 0.000 2.323 12 V HA -0.142 3.972 4.120 -0.010 0.000 0.244 12 V C 2.688 178.812 176.094 0.051 0.000 1.041 12 V CA 1.644 64.005 62.300 0.102 0.000 1.025 12 V CB -0.385 31.574 31.823 0.226 0.000 0.656 12 V HN 0.556 nan 8.190 nan 0.000 0.451 13 L N -0.167 121.073 121.223 0.029 0.000 2.291 13 L HA -0.066 4.268 4.340 -0.010 0.000 0.214 13 L C 2.379 179.245 176.870 -0.006 0.000 1.120 13 L CA 1.281 56.109 54.840 -0.021 0.000 0.799 13 L CB -0.590 41.447 42.059 -0.037 0.000 0.925 13 L HN 0.342 nan 8.230 nan 0.000 0.446 14 E N 1.035 121.239 120.200 0.008 0.000 2.017 14 E HA -0.227 4.117 4.350 -0.010 0.000 0.193 14 E C 2.352 178.960 176.600 0.013 0.000 0.997 14 E CA 1.436 57.839 56.400 0.004 0.000 0.804 14 E CB -0.116 29.588 29.700 0.008 0.000 0.757 14 E HN 0.365 nan 8.360 nan 0.000 0.448 15 A N 0.978 123.812 122.820 0.024 0.000 1.892 15 A HA -0.223 4.091 4.320 -0.010 0.000 0.218 15 A C 2.416 180.033 177.584 0.055 0.000 1.188 15 A CA 2.363 54.418 52.037 0.031 0.000 0.631 15 A CB -1.114 17.904 19.000 0.029 0.000 0.822 15 A HN 0.439 nan 8.150 nan 0.000 0.447 16 A N -1.448 121.416 122.820 0.073 0.000 1.930 16 A HA -0.043 4.271 4.320 -0.010 0.000 0.217 16 A C 2.283 179.973 177.584 0.177 0.000 1.175 16 A CA 2.180 54.330 52.037 0.188 0.000 0.627 16 A CB -1.179 17.940 19.000 0.198 0.000 0.815 16 A HN 0.439 nan 8.150 nan 0.000 0.443 17 T N -0.232 114.341 114.554 0.032 0.000 2.788 17 T HA -0.117 4.227 4.350 -0.010 0.000 0.268 17 T C 1.841 176.533 174.700 -0.013 0.000 1.044 17 T CA 1.488 63.564 62.100 -0.040 0.000 1.139 17 T CB -0.408 68.421 68.868 -0.065 0.000 0.867 17 T HN 0.152 nan 8.240 nan 0.000 0.454 18 V N 1.217 121.139 119.914 0.013 0.000 2.380 18 V HA -0.161 3.953 4.120 -0.010 0.000 0.251 18 V C 2.569 178.690 176.094 0.045 0.000 1.063 18 V CA 1.364 63.675 62.300 0.018 0.000 1.055 18 V CB -0.624 31.209 31.823 0.016 0.000 0.657 18 V HN 0.334 nan 8.190 nan 0.000 0.455 19 V N -0.839 119.137 119.914 0.104 0.000 2.379 19 V HA -0.164 3.950 4.120 -0.010 0.000 0.245 19 V C 2.272 178.490 176.094 0.207 0.000 1.044 19 V CA 1.624 64.014 62.300 0.150 0.000 1.036 19 V CB -0.407 31.510 31.823 0.156 0.000 0.664 19 V HN 0.474 nan 8.190 nan 0.000 0.453 20 L N 1.400 122.745 121.223 0.203 0.000 1.989 20 L HA -0.182 4.152 4.340 -0.010 0.000 0.211 20 L C 2.691 179.540 176.870 -0.035 0.000 1.071 20 L CA 2.969 57.799 54.840 -0.016 0.000 0.749 20 L CB -1.226 40.612 42.059 -0.368 0.000 0.890 20 L HN 0.362 nan 8.230 nan 0.000 0.431 21 K N -0.324 120.049 120.400 -0.046 0.000 2.052 21 K HA -0.300 4.014 4.320 -0.010 0.000 0.215 21 K C 2.414 179.006 176.600 -0.013 0.000 1.053 21 K CA 2.402 58.662 56.287 -0.046 0.000 0.934 21 K CB -1.245 31.228 32.500 -0.044 0.000 0.717 21 K HN 0.531 nan 8.250 nan 0.000 0.450 22 R N -0.627 119.880 120.500 0.013 0.000 2.081 22 R HA -0.095 4.239 4.340 -0.010 0.000 0.235 22 R C 2.210 178.527 176.300 0.027 0.000 1.131 22 R CA 2.019 58.132 56.100 0.022 0.000 0.960 22 R CB -0.404 29.912 30.300 0.026 0.000 0.856 22 R HN 0.853 nan 8.270 nan 0.000 0.436 23 C N -3.078 116.246 119.300 0.042 0.000 3.772 23 C HA 0.568 5.022 4.460 -0.010 0.000 0.293 23 C C 0.659 175.674 174.990 0.042 0.000 1.659 23 C CA -0.276 58.767 59.018 0.042 0.000 1.810 23 C CB -0.082 27.686 27.740 0.046 0.000 3.059 23 C HN 0.614 nan 8.230 nan 0.000 0.617 24 G N 2.338 111.153 108.800 0.025 0.000 2.814 24 G HA2 -0.048 3.906 3.960 -0.010 0.000 0.677 24 G HA3 -0.048 3.906 3.960 -0.010 0.000 0.677 24 G C -1.533 173.354 174.900 -0.022 0.000 1.429 24 G CA 0.028 45.126 45.100 -0.004 0.000 0.868 24 G HN 0.202 nan 8.290 nan 0.000 0.553 25 P HA 0.086 nan 4.420 nan 0.000 0.231 25 P C 1.908 179.018 177.300 -0.317 0.000 1.168 25 P CA 0.918 63.812 63.100 -0.343 0.000 0.779 25 P CB 0.193 31.500 31.700 -0.655 0.000 0.844 26 I N 0.287 120.781 120.570 -0.127 0.000 2.400 26 I HA -0.051 4.113 4.170 -0.010 0.000 0.248 26 I C 1.856 177.992 176.117 0.031 0.000 1.109 26 I CA 1.216 62.513 61.300 -0.005 0.000 1.425 26 I CB -0.983 37.075 38.000 0.096 0.000 1.094 26 I HN -0.024 nan 8.210 nan 0.000 0.425 27 E N 0.685 120.909 120.200 0.040 0.000 2.489 27 E HA 0.023 4.367 4.350 -0.010 0.000 0.193 27 E C 0.368 177.002 176.600 0.056 0.000 1.057 27 E CA -0.241 56.183 56.400 0.041 0.000 0.866 27 E CB -0.245 29.473 29.700 0.030 0.000 0.916 27 E HN 0.272 nan 8.360 nan 0.000 0.500 28 F N 2.958 122.859 119.950 -0.082 0.000 2.543 28 F HA 0.115 4.636 4.527 -0.010 0.000 0.375 28 F C 0.408 176.168 175.800 -0.066 0.000 1.075 28 F CA 0.057 58.007 58.000 -0.083 0.000 1.225 28 F CB 0.563 39.489 39.000 -0.122 0.000 1.099 28 F HN -0.215 nan 8.300 nan 0.000 0.561 29 T N 4.106 118.316 114.554 -0.574 0.000 2.883 29 T HA 0.366 4.710 4.350 -0.010 0.000 0.301 29 T C 0.837 175.211 174.700 -0.543 0.000 1.158 29 T CA -0.992 60.867 62.100 -0.401 0.000 1.007 29 T CB 1.293 70.041 68.868 -0.201 0.000 1.186 29 T HN 0.629 nan 8.240 nan 0.000 0.499 30 L N 0.961 121.995 121.223 -0.316 0.000 2.127 30 L HA -0.095 4.239 4.340 -0.010 0.000 0.211 30 L C 2.965 179.732 176.870 -0.172 0.000 1.089 30 L CA 1.681 56.387 54.840 -0.223 0.000 0.757 30 L CB -0.746 41.270 42.059 -0.072 0.000 0.899 30 L HN 0.897 nan 8.230 nan 0.000 0.434 31 S N 0.296 115.910 115.700 -0.144 0.000 2.368 31 S HA -0.127 4.337 4.470 -0.010 0.000 0.225 31 S C 2.032 176.562 174.600 -0.116 0.000 1.030 31 S CA 1.398 59.538 58.200 -0.101 0.000 0.999 31 S CB -0.363 62.791 63.200 -0.077 0.000 0.844 31 S HN 0.515 nan 8.310 nan 0.000 0.459 32 G N 0.709 109.409 108.800 -0.167 0.000 2.418 32 G HA2 -0.137 3.817 3.960 -0.010 0.000 0.217 32 G HA3 -0.137 3.817 3.960 -0.010 0.000 0.217 32 G C 1.463 176.279 174.900 -0.141 0.000 1.158 32 G CA 1.154 46.165 45.100 -0.148 0.000 0.771 32 G HN 0.485 nan 8.290 nan 0.000 0.545 33 V N 1.342 121.129 119.914 -0.212 0.000 2.453 33 V HA -0.050 4.064 4.120 -0.010 0.000 0.247 33 V C 3.271 179.328 176.094 -0.061 0.000 1.048 33 V CA 1.813 64.034 62.300 -0.131 0.000 1.049 33 V CB -0.670 31.040 31.823 -0.189 0.000 0.672 33 V HN 0.469 nan 8.190 nan 0.000 0.457 34 A N -0.005 122.777 122.820 -0.062 0.000 1.902 34 A HA -0.222 4.092 4.320 -0.010 0.000 0.217 34 A C 2.288 179.858 177.584 -0.023 0.000 1.181 34 A CA 1.903 53.925 52.037 -0.026 0.000 0.623 34 A CB -0.397 18.586 19.000 -0.028 0.000 0.818 34 A HN 0.536 nan 8.150 nan 0.000 0.443 35 K N -0.644 119.734 120.400 -0.036 0.000 2.009 35 K HA -0.209 4.105 4.320 -0.010 0.000 0.210 35 K C 2.102 178.692 176.600 -0.018 0.000 1.049 35 K CA 1.680 57.951 56.287 -0.026 0.000 0.929 35 K CB -0.179 32.302 32.500 -0.031 0.000 0.714 35 K HN 0.470 nan 8.250 nan 0.000 0.440 36 E N 0.726 120.913 120.200 -0.020 0.000 2.209 36 E HA -0.154 4.190 4.350 -0.010 0.000 0.196 36 E C 1.598 178.199 176.600 0.001 0.000 0.993 36 E CA 0.840 57.236 56.400 -0.007 0.000 0.819 36 E CB 0.104 29.803 29.700 -0.002 0.000 0.745 36 E HN 0.111 nan 8.360 nan 0.000 0.477 37 V N -1.604 118.311 119.914 0.002 0.000 3.379 37 V HA 0.307 4.421 4.120 -0.010 0.000 0.249 37 V C 1.069 177.169 176.094 0.010 0.000 1.184 37 V CA 1.091 63.398 62.300 0.012 0.000 1.106 37 V CB 0.433 32.272 31.823 0.026 0.000 0.826 37 V HN 0.455 nan 8.190 nan 0.000 0.465 38 G N 0.617 109.419 108.800 0.004 0.000 2.167 38 G HA2 -0.140 3.814 3.960 -0.010 0.000 0.194 38 G HA3 -0.140 3.814 3.960 -0.010 0.000 0.194 38 G C -0.352 174.551 174.900 0.004 0.000 1.027 38 G CA 0.343 45.445 45.100 0.002 0.000 0.717 38 G HN 0.476 nan 8.290 nan 0.000 0.501 39 L N -0.212 121.013 121.223 0.004 0.000 2.171 39 L HA 0.838 5.172 4.340 -0.010 0.000 0.253 39 L C 1.021 177.890 176.870 -0.000 0.000 1.054 39 L CA -0.671 54.172 54.840 0.005 0.000 0.927 39 L CB 1.739 43.805 42.059 0.013 0.000 1.513 39 L HN 0.375 nan 8.230 nan 0.000 0.471 40 S N -1.174 114.526 115.700 -0.001 0.000 2.617 40 S HA 0.360 4.824 4.470 -0.010 0.000 0.283 40 S C 0.625 175.222 174.600 -0.004 0.000 1.189 40 S CA -0.661 57.536 58.200 -0.005 0.000 1.036 40 S CB 1.925 65.122 63.200 -0.005 0.000 1.014 40 S HN 0.642 nan 8.310 nan 0.000 0.522 41 R N 1.274 121.767 120.500 -0.011 0.000 2.096 41 R HA -0.178 4.156 4.340 -0.010 0.000 0.240 41 R C 2.348 178.646 176.300 -0.002 0.000 1.139 41 R CA 1.920 58.013 56.100 -0.012 0.000 0.952 41 R CB -1.182 29.108 30.300 -0.018 0.000 0.854 41 R HN 0.883 nan 8.270 nan 0.000 0.436 42 A N 0.558 123.375 122.820 -0.004 0.000 1.884 42 A HA -0.238 4.076 4.320 -0.010 0.000 0.219 42 A C 2.417 179.999 177.584 -0.003 0.000 1.197 42 A CA 2.208 54.243 52.037 -0.003 0.000 0.637 42 A CB -1.200 17.796 19.000 -0.005 0.000 0.827 42 A HN 0.593 nan 8.150 nan 0.000 0.450 43 A N -0.881 121.937 122.820 -0.004 0.000 1.933 43 A HA -0.032 4.282 4.320 -0.010 0.000 0.218 43 A C 2.109 179.693 177.584 -0.000 0.000 1.175 43 A CA 1.590 53.622 52.037 -0.009 0.000 0.628 43 A CB -0.453 18.543 19.000 -0.007 0.000 0.814 43 A HN 0.431 nan 8.150 nan 0.000 0.444 44 L N -0.391 120.849 121.223 0.029 0.000 2.093 44 L HA -0.101 4.233 4.340 -0.010 0.000 0.208 44 L C 2.468 179.393 176.870 0.091 0.000 1.085 44 L CA 1.451 56.344 54.840 0.087 0.000 0.755 44 L CB -0.958 41.152 42.059 0.085 0.000 0.904 44 L HN 0.427 nan 8.230 nan 0.000 0.435 45 I N 0.043 120.640 120.570 0.045 0.000 2.286 45 I HA -0.332 3.832 4.170 -0.010 0.000 0.248 45 I C 2.650 178.778 176.117 0.018 0.000 1.115 45 I CA 1.226 62.551 61.300 0.041 0.000 1.392 45 I CB -0.179 37.834 38.000 0.022 0.000 1.065 45 I HN 0.460 nan 8.210 nan 0.000 0.418 46 Q N 0.583 120.375 119.800 -0.013 0.000 2.269 46 Q HA -0.134 4.200 4.340 -0.010 0.000 0.201 46 Q C 2.161 178.104 176.000 -0.094 0.000 0.946 46 Q CA 0.641 56.421 55.803 -0.038 0.000 0.877 46 Q CB -0.244 28.474 28.738 -0.034 0.000 0.963 46 Q HN 0.397 nan 8.270 nan 0.000 0.472 47 R N 0.014 120.425 120.500 -0.149 0.000 2.062 47 R HA 0.004 4.338 4.340 -0.010 0.000 0.229 47 R C 0.768 176.758 176.300 -0.517 0.000 1.128 47 R CA 1.434 57.309 56.100 -0.375 0.000 0.960 47 R CB 0.127 30.153 30.300 -0.456 0.000 0.855 47 R HN 0.228 nan 8.270 nan 0.000 0.432 48 F N -0.332 119.627 119.950 0.014 0.000 2.682 48 F HA 0.281 4.802 4.527 -0.009 0.000 0.308 48 F C 1.112 176.927 175.800 0.025 0.000 1.093 48 F CA 0.353 58.367 58.000 0.024 0.000 1.244 48 F CB 0.733 39.754 39.000 0.036 0.000 1.052 48 F HN 0.028 nan 8.300 nan 0.000 0.573 49 T N 0.218 114.852 114.554 0.133 0.000 12.763 49 T HA -0.341 4.003 4.350 -0.010 0.000 0.419 49 T C 0.186 174.946 174.700 0.100 0.000 1.443 49 T CA 2.120 64.276 62.100 0.092 0.000 2.376 49 T CB -1.390 67.527 68.868 0.081 0.000 2.832 49 T HN 0.452 nan 8.240 nan 0.000 0.739 50 N N 0.406 119.181 118.700 0.126 0.000 2.774 50 N HA 0.578 5.312 4.740 -0.010 0.000 0.264 50 N C 0.226 175.807 175.510 0.119 0.000 1.415 50 N CA -0.483 52.629 53.050 0.103 0.000 0.815 50 N CB 0.799 39.337 38.487 0.084 0.000 1.514 50 N HN 0.300 nan 8.380 nan 0.000 0.523 51 R N -0.510 120.055 120.500 0.109 0.000 2.096 51 R HA -0.183 4.151 4.340 -0.010 0.000 0.240 51 R C 0.094 176.515 176.300 0.201 0.000 1.139 51 R CA 2.102 58.304 56.100 0.170 0.000 0.952 51 R CB -0.387 30.017 30.300 0.173 0.000 0.854 51 R HN 0.623 nan 8.270 nan 0.000 0.436 52 D N -0.604 119.892 120.400 0.159 0.000 2.123 52 D HA -0.067 4.567 4.640 -0.010 0.000 0.200 52 D C 1.793 178.149 176.300 0.094 0.000 0.976 52 D CA 1.655 55.741 54.000 0.144 0.000 0.831 52 D CB -0.359 40.527 40.800 0.144 0.000 0.974 52 D HN 0.273 nan 8.370 nan 0.000 0.469 53 T N 1.560 116.172 114.554 0.096 0.000 2.665 53 T HA -0.201 4.143 4.350 -0.010 0.000 0.268 53 T C 1.892 176.628 174.700 0.061 0.000 1.035 53 T CA 0.880 63.038 62.100 0.096 0.000 1.151 53 T CB -0.412 68.540 68.868 0.140 0.000 0.862 53 T HN 0.054 nan 8.240 nan 0.000 0.438 54 L N 0.686 121.926 121.223 0.029 0.000 2.083 54 L HA 0.072 4.406 4.340 -0.010 0.000 0.209 54 L C 2.112 178.906 176.870 -0.125 0.000 1.083 54 L CA 1.485 56.215 54.840 -0.184 0.000 0.752 54 L CB -0.746 41.202 42.059 -0.184 0.000 0.899 54 L HN 0.263 nan 8.230 nan 0.000 0.433 55 L N -1.984 119.210 121.223 -0.048 0.000 2.109 55 L HA -0.143 4.191 4.340 -0.010 0.000 0.207 55 L C 2.389 179.208 176.870 -0.085 0.000 1.086 55 L CA 0.608 55.364 54.840 -0.140 0.000 0.760 55 L CB -0.550 41.428 42.059 -0.135 0.000 0.910 55 L HN 0.058 nan 8.230 nan 0.000 0.437 56 V N -0.232 119.663 119.914 -0.030 0.000 2.453 56 V HA -0.276 3.838 4.120 -0.010 0.000 0.252 56 V C 2.673 178.752 176.094 -0.024 0.000 1.068 56 V CA 1.577 63.867 62.300 -0.016 0.000 1.070 56 V CB -0.673 31.156 31.823 0.010 0.000 0.664 56 V HN 0.425 nan 8.190 nan 0.000 0.461 57 R N -0.890 119.586 120.500 -0.040 0.000 2.080 57 R HA 0.139 4.473 4.340 -0.010 0.000 0.222 57 R C 2.199 178.467 176.300 -0.053 0.000 1.107 57 R CA 1.140 57.223 56.100 -0.027 0.000 0.980 57 R CB -0.613 29.669 30.300 -0.030 0.000 0.879 57 R HN 0.451 nan 8.270 nan 0.000 0.439 58 M N 0.140 119.679 119.600 -0.102 0.000 2.086 58 M HA -0.117 4.357 4.480 -0.010 0.000 0.261 58 M C 2.465 178.715 176.300 -0.084 0.000 1.067 58 M CA 1.712 56.949 55.300 -0.106 0.000 1.116 58 M CB -0.303 32.204 32.600 -0.155 0.000 1.348 58 M HN 0.051 nan 8.290 nan 0.000 0.407 59 M N 0.139 119.688 119.600 -0.084 0.000 2.086 59 M HA -0.237 4.237 4.480 -0.010 0.000 0.261 59 M C 1.886 178.164 176.300 -0.038 0.000 1.067 59 M CA 1.828 57.090 55.300 -0.063 0.000 1.116 59 M CB -0.092 32.474 32.600 -0.057 0.000 1.348 59 M HN 0.174 nan 8.290 nan 0.000 0.407 60 E N -0.973 119.211 120.200 -0.027 0.000 2.130 60 E HA -0.252 4.092 4.350 -0.010 0.000 0.196 60 E C 2.147 178.742 176.600 -0.009 0.000 0.998 60 E CA 1.426 57.820 56.400 -0.010 0.000 0.806 60 E CB -0.031 29.670 29.700 0.001 0.000 0.738 60 E HN 0.325 nan 8.360 nan 0.000 0.459 61 R N -0.401 120.087 120.500 -0.020 0.000 2.161 61 R HA 0.015 4.349 4.340 -0.010 0.000 0.213 61 R C 2.132 178.416 176.300 -0.026 0.000 1.055 61 R CA 1.138 57.224 56.100 -0.022 0.000 0.996 61 R CB -0.761 29.523 30.300 -0.027 0.000 0.901 61 R HN 0.398 nan 8.270 nan 0.000 0.456 62 G N -0.149 108.631 108.800 -0.034 0.000 2.404 62 G HA2 -0.160 3.794 3.960 -0.010 0.000 0.215 62 G HA3 -0.160 3.794 3.960 -0.010 0.000 0.215 62 G C 1.545 176.436 174.900 -0.016 0.000 1.174 62 G CA 0.816 45.894 45.100 -0.038 0.000 0.780 62 G HN 0.381 nan 8.290 nan 0.000 0.537 63 V N 1.142 121.051 119.914 -0.008 0.000 2.380 63 V HA -0.251 3.863 4.120 -0.010 0.000 0.251 63 V C 2.729 178.849 176.094 0.043 0.000 1.063 63 V CA 2.467 64.775 62.300 0.013 0.000 1.055 63 V CB -0.501 31.328 31.823 0.010 0.000 0.657 63 V HN 0.538 nan 8.190 nan 0.000 0.455 64 E N -0.370 119.853 120.200 0.039 0.000 2.152 64 E HA -0.180 4.164 4.350 -0.010 0.000 0.192 64 E C 2.454 179.101 176.600 0.078 0.000 0.983 64 E CA 1.178 57.620 56.400 0.070 0.000 0.818 64 E CB -0.281 29.426 29.700 0.012 0.000 0.758 64 E HN 0.759 nan 8.360 nan 0.000 0.467 65 Q N 0.874 120.694 119.800 0.034 0.000 2.230 65 Q HA -0.037 4.297 4.340 -0.010 0.000 0.202 65 Q C 2.249 178.330 176.000 0.135 0.000 0.963 65 Q CA 1.271 57.112 55.803 0.064 0.000 0.866 65 Q CB -0.744 28.004 28.738 0.017 0.000 0.931 65 Q HN 0.148 nan 8.270 nan 0.000 0.452 66 V N 1.060 121.032 119.914 0.096 0.000 2.231 66 V HA -0.268 3.846 4.120 -0.010 0.000 0.240 66 V C 2.457 178.647 176.094 0.159 0.000 1.039 66 V CA 1.763 64.126 62.300 0.105 0.000 0.998 66 V CB -0.700 31.152 31.823 0.048 0.000 0.639 66 V HN 0.655 nan 8.190 nan 0.000 0.451 67 R N -0.661 119.917 120.500 0.130 0.000 2.228 67 R HA -0.262 4.072 4.340 -0.010 0.000 0.264 67 R C 2.145 178.497 176.300 0.087 0.000 1.179 67 R CA 2.109 58.270 56.100 0.102 0.000 0.998 67 R CB -0.643 29.722 30.300 0.109 0.000 0.885 67 R HN 0.676 nan 8.270 nan 0.000 0.466 68 H N -1.945 117.173 119.070 0.081 0.000 2.451 68 H HA -0.021 4.529 4.556 -0.010 0.000 0.294 68 H C 1.676 177.073 175.328 0.116 0.000 1.028 68 H CA 0.697 56.791 56.048 0.076 0.000 1.349 68 H CB 0.037 29.836 29.762 0.062 0.000 1.444 68 H HN 0.162 nan 8.280 nan 0.000 0.538 69 Y N 2.000 122.375 120.300 0.125 0.000 2.097 69 Y HA -0.272 4.272 4.550 -0.010 0.000 0.282 69 Y C 2.467 178.412 175.900 0.076 0.000 1.152 69 Y CA 1.395 59.545 58.100 0.082 0.000 1.136 69 Y CB -0.587 37.912 38.460 0.066 0.000 0.975 69 Y HN 0.013 nan 8.280 nan 0.000 0.498 70 L N -0.244 121.135 121.223 0.261 0.000 1.934 70 L HA -0.402 3.932 4.340 -0.010 0.000 0.227 70 L C 2.221 179.117 176.870 0.044 0.000 1.084 70 L CA 1.704 56.657 54.840 0.189 0.000 0.790 70 L CB -1.133 41.022 42.059 0.161 0.000 0.896 70 L HN 0.261 nan 8.230 nan 0.000 0.437 71 N N -0.005 118.687 118.700 -0.014 0.000 2.309 71 N HA -0.342 4.392 4.740 -0.010 0.000 0.187 71 N C 1.557 177.018 175.510 -0.082 0.000 0.856 71 N CA 2.305 55.310 53.050 -0.075 0.000 0.928 71 N CB -0.593 37.810 38.487 -0.139 0.000 1.051 71 N HN 0.543 nan 8.380 nan 0.000 0.849 72 A N 0.919 123.689 122.820 -0.083 0.000 2.014 72 A HA 0.207 4.521 4.320 -0.010 0.000 0.218 72 A C 1.541 179.052 177.584 -0.121 0.000 1.163 72 A CA 1.061 53.034 52.037 -0.106 0.000 0.652 72 A CB -0.792 18.129 19.000 -0.131 0.000 0.808 72 A HN 0.349 nan 8.150 nan 0.000 0.449 73 I N 1.362 121.859 120.570 -0.121 0.000 2.578 73 I HA 0.433 4.597 4.170 -0.010 0.000 0.286 73 I C -2.320 173.744 176.117 -0.089 0.000 1.126 73 I CA -1.805 59.446 61.300 -0.082 0.000 1.380 73 I CB -0.836 37.178 38.000 0.023 0.000 1.408 73 I HN 0.165 nan 8.210 nan 0.000 0.532 74 P HA 0.521 nan 4.420 nan 0.000 0.280 74 P C -0.449 176.798 177.300 -0.088 0.000 1.244 74 P CA -0.369 62.686 63.100 -0.075 0.000 0.784 74 P CB 0.665 32.332 31.700 -0.054 0.000 0.913 75 I N 2.373 122.880 120.570 -0.104 0.000 2.691 75 I HA 0.135 4.299 4.170 -0.010 0.000 0.288 75 I C 1.549 177.621 176.117 -0.075 0.000 1.143 75 I CA 0.907 62.136 61.300 -0.119 0.000 1.364 75 I CB -0.852 37.079 38.000 -0.114 0.000 1.435 75 I HN 0.386 nan 8.210 nan 0.000 0.551 76 G N 4.390 113.152 108.800 -0.063 0.000 2.508 76 G HA2 0.656 4.610 3.960 -0.010 0.000 0.278 76 G HA3 0.656 4.610 3.960 -0.010 0.000 0.278 76 G C -0.611 174.278 174.900 -0.019 0.000 1.389 76 G CA -0.484 44.600 45.100 -0.027 0.000 1.050 76 G HN 0.765 nan 8.290 nan 0.000 0.522 77 A N -0.832 121.988 122.820 -0.001 0.000 2.249 77 A HA 0.751 5.065 4.320 -0.010 0.000 0.314 77 A C 0.791 178.378 177.584 0.005 0.000 1.290 77 A CA 0.622 52.660 52.037 0.002 0.000 0.893 77 A CB -0.262 18.744 19.000 0.009 0.000 1.165 77 A HN 2.549 nan 8.150 nan 0.000 0.530 78 G N 3.783 112.571 108.800 -0.021 0.000 2.796 78 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.571 78 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.571 78 G C -1.382 173.430 174.900 -0.147 0.000 1.370 78 G CA -0.262 44.807 45.100 -0.051 0.000 0.856 78 G HN 0.534 nan 8.290 nan 0.000 0.538 79 P HA -0.197 nan 4.420 nan 0.000 0.218 79 P C 1.522 178.728 177.300 -0.156 0.000 1.147 79 P CA 2.157 64.955 63.100 -0.504 0.000 0.827 79 P CB 0.100 31.339 31.700 -0.769 0.000 0.778 80 Q N 0.086 119.834 119.800 -0.086 0.000 2.245 80 Q HA 0.009 4.343 4.340 -0.010 0.000 0.201 80 Q C 2.256 178.356 176.000 0.168 0.000 0.955 80 Q CA 1.688 57.566 55.803 0.126 0.000 0.870 80 Q CB -1.260 27.580 28.738 0.170 0.000 0.945 80 Q HN 0.174 nan 8.270 nan 0.000 0.461 81 G N 0.851 109.700 108.800 0.082 0.000 2.446 81 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.217 81 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.217 81 G C 1.278 176.259 174.900 0.135 0.000 1.168 81 G CA 0.990 46.136 45.100 0.076 0.000 0.771 81 G HN 0.396 nan 8.290 nan 0.000 0.551 82 L N -0.241 121.057 121.223 0.126 0.000 1.976 82 L HA 0.063 4.397 4.340 -0.010 0.000 0.209 82 L C 2.475 179.550 176.870 0.340 0.000 1.071 82 L CA 1.811 56.779 54.840 0.212 0.000 0.746 82 L CB -0.826 41.304 42.059 0.118 0.000 0.890 82 L HN 0.519 nan 8.230 nan 0.000 0.432 83 W N 0.766 122.101 121.300 0.058 0.000 2.301 83 W HA -0.343 4.310 4.660 -0.011 0.000 0.325 83 W C 2.211 178.783 176.519 0.089 0.000 1.250 83 W CA 1.978 59.364 57.345 0.068 0.000 1.261 83 W CB -0.129 29.448 29.460 0.195 0.000 1.157 83 W HN 0.283 nan 8.180 nan 0.000 0.473 84 E N -0.315 119.913 120.200 0.046 0.000 2.097 84 E HA -0.310 4.034 4.350 -0.010 0.000 0.196 84 E C 1.909 178.483 176.600 -0.044 0.000 1.000 84 E CA 2.051 58.373 56.400 -0.130 0.000 0.804 84 E CB -0.805 28.900 29.700 0.008 0.000 0.740 84 E HN 0.331 nan 8.360 nan 0.000 0.454 85 F N 1.414 121.334 119.950 -0.050 0.000 2.046 85 F HA -0.195 4.326 4.527 -0.010 0.000 0.297 85 F C 1.937 177.716 175.800 -0.035 0.000 1.123 85 F CA 1.430 59.413 58.000 -0.028 0.000 1.199 85 F CB -0.455 38.551 39.000 0.010 0.000 0.972 85 F HN -0.087 nan 8.300 nan 0.000 0.474 86 L N 0.076 121.174 121.223 -0.208 0.000 2.042 86 L HA -0.282 4.052 4.340 -0.010 0.000 0.210 86 L C 2.624 179.290 176.870 -0.339 0.000 1.076 86 L CA 1.691 56.348 54.840 -0.306 0.000 0.749 86 L CB -0.891 41.196 42.059 0.047 0.000 0.893 86 L HN 0.296 nan 8.230 nan 0.000 0.432 87 Q N -0.721 118.840 119.800 -0.397 0.000 2.061 87 Q HA -0.211 4.123 4.340 -0.010 0.000 0.204 87 Q C 2.346 178.167 176.000 -0.297 0.000 0.984 87 Q CA 1.760 57.293 55.803 -0.450 0.000 0.846 87 Q CB -0.224 28.132 28.738 -0.636 0.000 0.902 87 Q HN 0.371 nan 8.270 nan 0.000 0.421 88 V N 0.774 120.531 119.914 -0.261 0.000 2.295 88 V HA -0.250 3.864 4.120 -0.010 0.000 0.246 88 V C 2.170 178.170 176.094 -0.158 0.000 1.049 88 V CA 1.426 63.635 62.300 -0.152 0.000 1.024 88 V CB -0.479 31.304 31.823 -0.066 0.000 0.648 88 V HN 0.308 nan 8.190 nan 0.000 0.447 89 L N -0.299 120.721 121.223 -0.340 0.000 2.046 89 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 89 L C 2.284 179.025 176.870 -0.214 0.000 1.077 89 L CA 1.855 56.504 54.840 -0.319 0.000 0.747 89 L CB -0.335 41.360 42.059 -0.608 0.000 0.896 89 L HN 0.128 nan 8.230 nan 0.000 0.432 90 V N -0.841 118.948 119.914 -0.209 0.000 2.407 90 V HA -0.181 3.933 4.120 -0.010 0.000 0.245 90 V C 2.628 178.635 176.094 -0.144 0.000 1.041 90 V CA 1.589 63.796 62.300 -0.154 0.000 1.040 90 V CB -0.539 31.206 31.823 -0.129 0.000 0.671 90 V HN 0.384 nan 8.190 nan 0.000 0.455 91 R N 0.722 121.136 120.500 -0.144 0.000 2.120 91 R HA -0.144 4.190 4.340 -0.010 0.000 0.234 91 R C 2.476 178.710 176.300 -0.110 0.000 1.123 91 R CA 1.540 57.568 56.100 -0.119 0.000 0.975 91 R CB -0.421 29.815 30.300 -0.106 0.000 0.866 91 R HN 0.649 nan 8.270 nan 0.000 0.446 92 S N 0.178 115.807 115.700 -0.119 0.000 2.537 92 S HA -0.065 4.399 4.470 -0.010 0.000 0.240 92 S C 0.870 175.362 174.600 -0.180 0.000 0.981 92 S CA 0.395 58.503 58.200 -0.153 0.000 0.948 92 S CB -0.133 62.940 63.200 -0.212 0.000 0.759 92 S HN 0.141 nan 8.310 nan 0.000 0.531 93 M N 2.829 122.331 119.600 -0.163 0.000 2.194 93 M HA 0.288 4.762 4.480 -0.010 0.000 0.347 93 M C 0.307 176.511 176.300 -0.160 0.000 1.439 93 M CA -0.313 54.883 55.300 -0.172 0.000 1.131 93 M CB 0.218 32.726 32.600 -0.153 0.000 1.733 93 M HN 0.145 nan 8.290 nan 0.000 0.467 99 F N -0.008 119.946 119.950 0.007 0.000 2.531 99 F HA 0.124 4.647 4.527 -0.008 0.000 0.410 99 F C 0.385 176.141 175.800 -0.073 0.000 0.829 99 F CA 0.795 58.788 58.000 -0.011 0.000 0.913 99 F CB 0.586 39.638 39.000 0.086 0.000 1.106 99 F HN 0.119 nan 8.300 nan 0.000 0.594 100 S N 0.099 116.046 115.700 0.412 0.000 2.603 100 S HA 0.009 4.473 4.470 -0.010 0.000 0.220 100 S C 1.451 176.164 174.600 0.189 0.000 0.967 100 S CA 0.742 59.177 58.200 0.392 0.000 0.920 100 S CB 0.082 63.468 63.200 0.310 0.000 0.773 100 S HN 0.226 nan 8.310 nan 0.000 0.529 101 V N 3.029 122.990 119.914 0.079 0.000 2.759 101 V HA -0.109 4.005 4.120 -0.010 0.000 0.256 101 V C 1.486 177.542 176.094 -0.063 0.000 1.080 101 V CA 1.511 63.819 62.300 0.014 0.000 1.101 101 V CB -0.679 31.142 31.823 -0.004 0.000 0.698 101 V HN 0.570 nan 8.190 nan 0.000 0.477 102 N N -1.125 117.439 118.700 -0.228 0.000 2.446 102 N HA -0.055 4.679 4.740 -0.010 0.000 0.179 102 N C 1.437 176.823 175.510 -0.207 0.000 1.054 102 N CA 0.800 53.664 53.050 -0.308 0.000 0.905 102 N CB -0.165 38.003 38.487 -0.533 0.000 0.973 102 N HN 0.513 nan 8.380 nan 0.000 0.448 103 Y N 0.773 121.137 120.300 0.107 0.000 2.395 103 Y HA 0.076 4.623 4.550 -0.005 0.000 0.293 103 Y C 2.107 178.111 175.900 0.174 0.000 1.123 103 Y CA -0.073 58.111 58.100 0.141 0.000 1.227 103 Y CB -0.459 38.089 38.460 0.146 0.000 1.012 103 Y HN -0.027 nan 8.280 nan 0.000 0.552 104 L N -0.011 121.366 121.223 0.257 0.000 2.072 104 L HA -0.081 4.253 4.340 -0.010 0.000 0.205 104 L C 2.023 179.074 176.870 0.301 0.000 1.079 104 L CA 1.481 56.480 54.840 0.265 0.000 0.752 104 L CB -0.679 41.475 42.059 0.159 0.000 0.906 104 L HN 0.137 nan 8.230 nan 0.000 0.436 105 I N -1.079 119.581 120.570 0.150 0.000 2.226 105 I HA -0.288 3.876 4.170 -0.010 0.000 0.245 105 I C 2.201 178.400 176.117 0.136 0.000 1.100 105 I CA 1.456 62.812 61.300 0.093 0.000 1.374 105 I CB -0.487 37.493 38.000 -0.034 0.000 1.057 105 I HN 0.217 nan 8.210 nan 0.000 0.413 106 S N -0.290 115.502 115.700 0.153 0.000 2.406 106 S HA -0.185 4.279 4.470 -0.010 0.000 0.228 106 S C 1.515 176.233 174.600 0.197 0.000 1.020 106 S CA 0.710 59.002 58.200 0.152 0.000 0.965 106 S CB -0.426 62.885 63.200 0.186 0.000 0.798 106 S HN 0.598 nan 8.310 nan 0.000 0.488 107 W N 1.373 122.750 121.300 0.127 0.000 2.363 107 W HA -0.155 4.500 4.660 -0.009 0.000 0.296 107 W C 1.946 178.520 176.519 0.092 0.000 1.212 107 W CA 0.994 58.403 57.345 0.107 0.000 1.260 107 W CB -0.467 29.064 29.460 0.119 0.000 1.131 107 W HN 0.350 nan 8.180 nan 0.000 0.530 108 Y N 1.037 121.277 120.300 -0.099 0.000 2.420 108 Y HA 0.017 4.560 4.550 -0.011 0.000 0.292 108 Y C 2.205 177.933 175.900 -0.287 0.000 1.119 108 Y CA 1.987 59.895 58.100 -0.320 0.000 1.229 108 Y CB -0.367 38.085 38.460 -0.013 0.000 1.026 108 Y HN -0.007 nan 8.280 nan 0.000 0.554 109 E N 0.120 120.291 120.200 -0.048 0.000 2.209 109 E HA -0.199 4.145 4.350 -0.010 0.000 0.196 109 E C 1.660 178.148 176.600 -0.187 0.000 0.993 109 E CA 1.327 57.673 56.400 -0.089 0.000 0.819 109 E CB -0.162 29.524 29.700 -0.023 0.000 0.745 109 E HN 0.514 nan 8.360 nan 0.000 0.477 110 L N 0.495 121.555 121.223 -0.272 0.000 2.558 110 L HA -0.030 4.304 4.340 -0.010 0.000 0.225 110 L C 1.922 178.550 176.870 -0.404 0.000 1.128 110 L CA 0.080 54.756 54.840 -0.274 0.000 0.868 110 L CB 0.058 41.973 42.059 -0.240 0.000 1.006 110 L HN 0.043 nan 8.230 nan 0.000 0.454 111 Q N -0.068 119.358 119.800 -0.623 0.000 2.250 111 Q HA 0.121 4.455 4.340 -0.010 0.000 0.200 111 Q C 0.564 176.276 176.000 -0.480 0.000 0.941 111 Q CA 0.666 56.055 55.803 -0.690 0.000 0.872 111 Q CB 0.233 28.290 28.738 -1.135 0.000 0.965 111 Q HN 0.232 nan 8.270 nan 0.000 0.480 112 V N 3.026 122.683 119.914 -0.428 0.000 2.313 112 V HA 0.151 4.265 4.120 -0.010 0.000 0.278 112 V C -1.741 174.253 176.094 -0.167 0.000 1.017 112 V CA -1.307 60.836 62.300 -0.262 0.000 0.823 112 V CB 1.438 33.137 31.823 -0.208 0.000 1.010 112 V HN -0.026 nan 8.190 nan 0.000 0.443 113 P HA -0.226 nan 4.420 nan 0.000 0.219 113 P C 1.527 178.788 177.300 -0.065 0.000 1.153 113 P CA 1.340 64.388 63.100 -0.087 0.000 0.865 113 P CB 0.509 32.169 31.700 -0.067 0.000 0.788 114 E N -1.303 118.864 120.200 -0.055 0.000 2.204 114 E HA -0.089 4.255 4.350 -0.010 0.000 0.194 114 E C 1.848 178.426 176.600 -0.036 0.000 0.989 114 E CA 0.727 57.106 56.400 -0.034 0.000 0.824 114 E CB -0.561 29.128 29.700 -0.019 0.000 0.756 114 E HN 0.179 nan 8.360 nan 0.000 0.477 115 L N -0.403 120.789 121.223 -0.052 0.000 2.068 115 L HA -0.004 4.330 4.340 -0.010 0.000 0.204 115 L C 2.642 179.478 176.870 -0.056 0.000 1.076 115 L CA 0.726 55.536 54.840 -0.049 0.000 0.753 115 L CB -0.355 41.672 42.059 -0.052 0.000 0.910 115 L HN 0.050 nan 8.230 nan 0.000 0.439 116 R N -0.021 120.432 120.500 -0.078 0.000 2.091 116 R HA -0.172 4.162 4.340 -0.010 0.000 0.238 116 R C 2.233 178.508 176.300 -0.042 0.000 1.136 116 R CA 2.111 58.171 56.100 -0.068 0.000 0.959 116 R CB -0.325 29.923 30.300 -0.086 0.000 0.856 116 R HN 0.294 nan 8.270 nan 0.000 0.437 117 T N 1.289 115.820 114.554 -0.038 0.000 2.699 117 T HA -0.165 4.179 4.350 -0.010 0.000 0.268 117 T C 1.712 176.401 174.700 -0.019 0.000 1.036 117 T CA 1.453 63.538 62.100 -0.025 0.000 1.147 117 T CB -0.101 68.754 68.868 -0.021 0.000 0.862 117 T HN 0.178 nan 8.240 nan 0.000 0.446 118 L N 0.296 121.506 121.223 -0.020 0.000 2.341 118 L HA 0.192 4.526 4.340 -0.010 0.000 0.214 118 L C 2.765 179.627 176.870 -0.013 0.000 1.115 118 L CA 0.586 55.417 54.840 -0.015 0.000 0.820 118 L CB -0.465 41.584 42.059 -0.017 0.000 0.944 118 L HN 0.187 nan 8.230 nan 0.000 0.452 119 A N 0.549 123.359 122.820 -0.017 0.000 1.873 119 A HA -0.166 4.148 4.320 -0.010 0.000 0.215 119 A C 2.235 179.820 177.584 0.000 0.000 1.186 119 A CA 1.484 53.517 52.037 -0.007 0.000 0.616 119 A CB -0.646 18.349 19.000 -0.008 0.000 0.823 119 A HN 0.309 nan 8.150 nan 0.000 0.442 120 I N -0.295 120.272 120.570 -0.006 0.000 2.151 120 I HA -0.388 3.776 4.170 -0.010 0.000 0.243 120 I C 2.755 178.865 176.117 -0.011 0.000 1.080 120 I CA 1.936 63.232 61.300 -0.008 0.000 1.339 120 I CB -0.568 37.426 38.000 -0.011 0.000 1.039 120 I HN 0.460 nan 8.210 nan 0.000 0.409 121 Q N -0.034 119.761 119.800 -0.009 0.000 2.167 121 Q HA -0.198 4.136 4.340 -0.010 0.000 0.202 121 Q C 2.330 178.328 176.000 -0.004 0.000 0.970 121 Q CA 1.033 56.832 55.803 -0.006 0.000 0.855 121 Q CB -0.213 28.525 28.738 -0.001 0.000 0.911 121 Q HN 0.428 nan 8.270 nan 0.000 0.438 122 R N 0.508 121.007 120.500 -0.001 0.000 2.092 122 R HA -0.117 4.217 4.340 -0.010 0.000 0.231 122 R C 1.381 177.681 176.300 -0.000 0.000 1.119 122 R CA 1.291 57.395 56.100 0.006 0.000 0.970 122 R CB 0.176 30.480 30.300 0.007 0.000 0.864 122 R HN 0.221 nan 8.270 nan 0.000 0.440 123 N N 0.356 119.046 118.700 -0.017 0.000 2.182 123 N HA -0.040 4.694 4.740 -0.010 0.000 0.186 123 N C 1.641 177.055 175.510 -0.161 0.000 1.036 123 N CA 0.973 53.975 53.050 -0.080 0.000 0.850 123 N CB -0.259 38.203 38.487 -0.043 0.000 1.010 123 N HN 0.122 nan 8.380 nan 0.000 0.432 124 R N 0.803 121.243 120.500 -0.099 0.000 2.189 124 R HA -0.230 4.104 4.340 -0.010 0.000 0.252 124 R C 2.040 178.308 176.300 -0.054 0.000 1.134 124 R CA 1.904 57.960 56.100 -0.073 0.000 0.954 124 R CB -0.765 29.511 30.300 -0.040 0.000 0.890 124 R HN 0.243 nan 8.270 nan 0.000 0.443 125 A N 0.454 123.256 122.820 -0.028 0.000 1.908 125 A HA -0.139 4.175 4.320 -0.010 0.000 0.218 125 A C 2.426 180.018 177.584 0.013 0.000 1.181 125 A CA 1.816 53.852 52.037 -0.002 0.000 0.627 125 A CB -0.509 18.503 19.000 0.019 0.000 0.818 125 A HN 0.176 nan 8.150 nan 0.000 0.445 126 V N -0.614 119.301 119.914 0.003 0.000 2.453 126 V HA -0.172 3.942 4.120 -0.010 0.000 0.247 126 V C 2.549 178.661 176.094 0.029 0.000 1.048 126 V CA 1.657 63.990 62.300 0.054 0.000 1.049 126 V CB -0.528 31.339 31.823 0.073 0.000 0.672 126 V HN 0.363 nan 8.190 nan 0.000 0.457 127 V N 0.146 119.998 119.914 -0.104 0.000 2.332 127 V HA -0.285 3.829 4.120 -0.010 0.000 0.248 127 V C 2.553 178.644 176.094 -0.005 0.000 1.055 127 V CA 2.333 64.584 62.300 -0.081 0.000 1.038 127 V CB -0.561 31.159 31.823 -0.172 0.000 0.651 127 V HN 0.604 nan 8.190 nan 0.000 0.450 128 E N 0.973 121.164 120.200 -0.014 0.000 2.058 128 E HA -0.160 4.184 4.350 -0.010 0.000 0.194 128 E C 2.218 178.811 176.600 -0.010 0.000 0.997 128 E CA 1.690 58.083 56.400 -0.011 0.000 0.801 128 E CB -0.872 28.818 29.700 -0.017 0.000 0.746 128 E HN 0.485 nan 8.360 nan 0.000 0.450 129 G N 0.074 108.885 108.800 0.018 0.000 2.470 129 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.220 129 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.220 129 G C 1.602 176.446 174.900 -0.094 0.000 1.121 129 G CA 0.893 45.978 45.100 -0.024 0.000 0.766 129 G HN 0.304 nan 8.290 nan 0.000 0.553 130 I N -0.682 119.942 120.570 0.091 0.000 2.235 130 I HA -0.023 4.142 4.170 -0.010 0.000 0.241 130 I C 2.786 178.928 176.117 0.040 0.000 1.085 130 I CA 0.492 61.894 61.300 0.171 0.000 1.378 130 I CB -0.286 37.865 38.000 0.251 0.000 1.076 130 I HN 0.051 nan 8.210 nan 0.000 0.415 131 R N 1.553 122.071 120.500 0.031 0.000 2.223 131 R HA -0.278 4.056 4.340 -0.010 0.000 0.229 131 R C 2.264 178.543 176.300 -0.034 0.000 1.105 131 R CA 2.297 58.402 56.100 0.008 0.000 0.880 131 R CB -0.355 29.946 30.300 0.002 0.000 0.853 131 R HN 0.226 nan 8.270 nan 0.000 0.429 132 K N -0.405 119.955 120.400 -0.067 0.000 2.206 132 K HA -0.253 4.061 4.320 -0.010 0.000 0.211 132 K C 1.925 178.448 176.600 -0.129 0.000 1.047 132 K CA 2.015 58.243 56.287 -0.098 0.000 0.933 132 K CB -0.283 32.141 32.500 -0.128 0.000 0.721 132 K HN 0.159 nan 8.250 nan 0.000 0.471 133 R N 0.520 120.911 120.500 -0.181 0.000 2.310 133 R HA 0.173 4.507 4.340 -0.010 0.000 0.202 133 R C 0.355 176.628 176.300 -0.046 0.000 0.933 133 R CA 0.132 56.129 56.100 -0.171 0.000 1.054 133 R CB 0.068 30.174 30.300 -0.324 0.000 0.985 133 R HN 0.098 nan 8.270 nan 0.000 0.489 134 L N 3.555 124.778 121.223 -0.001 0.000 2.342 134 L HA 0.219 4.553 4.340 -0.010 0.000 0.285 134 L C -1.697 175.208 176.870 0.059 0.000 1.095 134 L CA -1.859 53.021 54.840 0.067 0.000 0.843 134 L CB 0.251 42.363 42.059 0.089 0.000 1.201 134 L HN -0.067 nan 8.230 nan 0.000 0.445 135 P HA -0.044 nan 4.420 nan 0.000 0.269 135 P C -2.412 174.946 177.300 0.098 0.000 1.185 135 P CA -0.733 62.385 63.100 0.030 0.000 0.769 135 P CB -0.490 31.164 31.700 -0.077 0.000 0.809 136 P HA 0.089 nan 4.420 nan 0.000 0.266 136 P C 0.372 177.746 177.300 0.123 0.000 1.195 136 P CA 1.017 64.165 63.100 0.080 0.000 0.768 136 P CB 0.067 31.802 31.700 0.057 0.000 0.838 137 G N 1.882 110.740 108.800 0.097 0.000 2.222 137 G HA2 0.052 4.006 3.960 -0.010 0.000 0.234 137 G HA3 0.052 4.006 3.960 -0.010 0.000 0.234 137 G C 0.095 175.079 174.900 0.140 0.000 0.698 137 G CA 0.004 45.160 45.100 0.092 0.000 1.094 137 G HN 0.718 nan 8.290 nan 0.000 0.316 138 A N 3.796 126.688 122.820 0.120 0.000 2.330 138 A HA 0.981 5.295 4.320 -0.010 0.000 0.329 138 A C -1.428 176.155 177.584 -0.002 0.000 1.135 138 A CA -1.498 50.591 52.037 0.086 0.000 0.817 138 A CB 1.031 20.138 19.000 0.180 0.000 1.269 138 A HN 0.509 nan 8.150 nan 0.000 0.469 139 P HA 0.326 nan 4.420 nan 0.000 0.268 139 P C 0.034 177.320 177.300 -0.023 0.000 1.208 139 P CA 0.202 63.267 63.100 -0.058 0.000 0.777 139 P CB 0.385 32.030 31.700 -0.093 0.000 0.875 140 A N 2.613 125.425 122.820 -0.014 0.000 2.555 140 A HA 0.333 4.647 4.320 -0.010 0.000 0.233 140 A C 1.275 178.859 177.584 -0.001 0.000 1.060 140 A CA 0.426 52.462 52.037 -0.002 0.000 0.759 140 A CB -1.243 17.756 19.000 -0.002 0.000 0.995 140 A HN 0.912 nan 8.150 nan 0.000 0.506 141 A N 0.503 123.329 122.820 0.009 0.000 2.790 141 A HA -0.028 4.286 4.320 -0.010 0.000 0.277 141 A C 1.837 179.433 177.584 0.020 0.000 1.435 141 A CA 1.711 53.757 52.037 0.016 0.000 0.877 141 A CB -2.069 16.940 19.000 0.014 0.000 1.007 141 A HN 2.574 nan 8.150 nan 0.000 0.613 142 A N 0.363 123.193 122.820 0.017 0.000 1.903 142 A HA -0.217 4.097 4.320 -0.010 0.000 0.219 142 A C 2.008 179.625 177.584 0.055 0.000 1.191 142 A CA 2.169 54.219 52.037 0.022 0.000 0.638 142 A CB -0.496 18.523 19.000 0.030 0.000 0.823 142 A HN 1.322 nan 8.150 nan 0.000 0.451 143 E N 0.611 120.851 120.200 0.067 0.000 2.118 143 E HA -0.208 4.136 4.350 -0.010 0.000 0.195 143 E C 2.005 178.665 176.600 0.101 0.000 0.992 143 E CA 1.582 58.035 56.400 0.087 0.000 0.804 143 E CB -0.758 28.981 29.700 0.065 0.000 0.741 143 E HN 0.641 nan 8.360 nan 0.000 0.458 144 L N -0.132 121.137 121.223 0.077 0.000 2.027 144 L HA -0.149 4.185 4.340 -0.010 0.000 0.206 144 L C 2.805 179.744 176.870 0.116 0.000 1.074 144 L CA 0.697 55.596 54.840 0.099 0.000 0.745 144 L CB -0.488 41.610 42.059 0.064 0.000 0.898 144 L HN 0.129 nan 8.230 nan 0.000 0.433 145 L N -0.044 121.221 121.223 0.070 0.000 2.012 145 L HA -0.230 4.104 4.340 -0.010 0.000 0.210 145 L C 2.388 179.294 176.870 0.060 0.000 1.073 145 L CA 1.779 56.649 54.840 0.049 0.000 0.748 145 L CB -0.568 41.501 42.059 0.017 0.000 0.891 145 L HN 0.125 nan 8.230 nan 0.000 0.431 146 L N -1.653 119.618 121.223 0.080 0.000 2.083 146 L HA -0.266 4.068 4.340 -0.010 0.000 0.209 146 L C 2.561 179.501 176.870 0.116 0.000 1.083 146 L CA 1.466 56.361 54.840 0.091 0.000 0.752 146 L CB -0.700 41.430 42.059 0.118 0.000 0.899 146 L HN 0.435 nan 8.230 nan 0.000 0.433 147 H N -0.612 118.490 119.070 0.053 0.000 2.389 147 H HA -0.096 4.455 4.556 -0.009 0.000 0.299 147 H C 2.352 177.709 175.328 0.048 0.000 1.081 147 H CA 1.653 57.732 56.048 0.053 0.000 1.345 147 H CB 0.181 29.976 29.762 0.054 0.000 1.393 147 H HN 0.112 nan 8.280 nan 0.000 0.520 148 S N -0.779 114.924 115.700 0.005 0.000 2.368 148 S HA -0.113 4.351 4.470 -0.010 0.000 0.224 148 S C 2.335 176.911 174.600 -0.041 0.000 1.029 148 S CA 1.061 59.236 58.200 -0.041 0.000 0.988 148 S CB -0.288 62.927 63.200 0.026 0.000 0.838 148 S HN 0.270 nan 8.310 nan 0.000 0.462 149 V N 2.193 122.101 119.914 -0.010 0.000 2.343 149 V HA -0.176 3.938 4.120 -0.010 0.000 0.247 149 V C 2.053 178.146 176.094 -0.001 0.000 1.051 149 V CA 1.515 63.815 62.300 0.000 0.000 1.036 149 V CB -0.677 31.148 31.823 0.005 0.000 0.654 149 V HN 0.432 nan 8.190 nan 0.000 0.451 150 I N 0.411 120.968 120.570 -0.022 0.000 2.099 150 I HA -0.287 3.877 4.170 -0.010 0.000 0.239 150 I C 2.737 178.842 176.117 -0.021 0.000 1.066 150 I CA 1.720 63.006 61.300 -0.023 0.000 1.324 150 I CB -0.714 37.261 38.000 -0.041 0.000 1.037 150 I HN 0.297 nan 8.210 nan 0.000 0.401 151 A N 0.928 123.688 122.820 -0.100 0.000 1.873 151 A HA -0.202 4.112 4.320 -0.010 0.000 0.218 151 A C 2.422 180.036 177.584 0.049 0.000 1.193 151 A CA 2.296 54.309 52.037 -0.040 0.000 0.629 151 A CB -1.598 17.315 19.000 -0.144 0.000 0.826 151 A HN 0.507 nan 8.150 nan 0.000 0.447 152 G N -0.957 107.856 108.800 0.023 0.000 2.404 152 G HA2 0.048 4.002 3.960 -0.010 0.000 0.215 152 G HA3 0.048 4.002 3.960 -0.010 0.000 0.215 152 G C 1.743 176.702 174.900 0.098 0.000 1.174 152 G CA 1.454 46.583 45.100 0.048 0.000 0.780 152 G HN 0.858 nan 8.290 nan 0.000 0.537 153 A N 0.152 123.039 122.820 0.111 0.000 1.929 153 A HA 0.059 4.373 4.320 -0.010 0.000 0.216 153 A C 2.507 180.266 177.584 0.291 0.000 1.176 153 A CA 2.273 54.434 52.037 0.206 0.000 0.628 153 A CB -0.823 18.262 19.000 0.141 0.000 0.816 153 A HN 0.282 nan 8.150 nan 0.000 0.444 154 T N 0.654 115.342 114.554 0.223 0.000 2.684 154 T HA -0.223 4.121 4.350 -0.010 0.000 0.267 154 T C 1.949 176.870 174.700 0.368 0.000 1.036 154 T CA 2.032 64.306 62.100 0.290 0.000 1.148 154 T CB -0.406 68.626 68.868 0.274 0.000 0.863 154 T HN 0.508 nan 8.240 nan 0.000 0.436 155 M N 0.827 120.604 119.600 0.295 0.000 2.080 155 M HA -0.186 4.288 4.480 -0.010 0.000 0.260 155 M C 2.586 178.929 176.300 0.072 0.000 1.068 155 M CA 1.712 57.105 55.300 0.155 0.000 1.109 155 M CB -0.628 31.967 32.600 -0.009 0.000 1.342 155 M HN 0.233 nan 8.290 nan 0.000 0.405 156 Q N -0.547 119.310 119.800 0.095 0.000 2.047 156 Q HA -0.280 4.054 4.340 -0.010 0.000 0.211 156 Q C 1.887 177.865 176.000 -0.036 0.000 1.005 156 Q CA 2.540 58.377 55.803 0.057 0.000 0.866 156 Q CB -0.393 28.460 28.738 0.190 0.000 0.938 156 Q HN 0.684 nan 8.270 nan 0.000 0.414 157 W N 0.220 121.372 121.300 -0.246 0.000 2.379 157 W HA -0.174 4.482 4.660 -0.008 0.000 0.307 157 W C 2.234 178.557 176.519 -0.326 0.000 1.200 157 W CA 1.643 58.742 57.345 -0.410 0.000 1.297 157 W CB -0.317 28.898 29.460 -0.408 0.000 1.140 157 W HN 0.168 nan 8.180 nan 0.000 0.507 158 A N -0.094 122.729 122.820 0.005 0.000 1.948 158 A HA -0.231 4.083 4.320 -0.010 0.000 0.220 158 A C 1.925 179.332 177.584 -0.295 0.000 1.177 158 A CA 2.443 54.298 52.037 -0.303 0.000 0.636 158 A CB -1.173 17.800 19.000 -0.046 0.000 0.815 158 A HN 0.242 nan 8.150 nan 0.000 0.449 159 V N -0.425 119.368 119.914 -0.202 0.000 2.346 159 V HA -0.053 4.061 4.120 -0.010 0.000 0.244 159 V C 0.945 176.891 176.094 -0.247 0.000 1.037 159 V CA 1.958 64.146 62.300 -0.187 0.000 1.029 159 V CB -0.354 31.390 31.823 -0.130 0.000 0.663 159 V HN 0.622 nan 8.190 nan 0.000 0.454 160 D N -0.029 120.189 120.400 -0.302 0.000 2.656 160 D HA 0.250 4.884 4.640 -0.010 0.000 0.303 160 D C -2.797 173.234 176.300 -0.447 0.000 1.199 160 D CA -1.855 51.971 54.000 -0.291 0.000 0.797 160 D CB 1.055 41.750 40.800 -0.175 0.000 1.170 160 D HN 0.227 nan 8.370 nan 0.000 0.509 161 P HA 0.297 nan 4.420 nan 0.000 0.275 161 P C -0.796 176.131 177.300 -0.621 0.000 1.228 161 P CA -0.179 62.178 63.100 -1.238 0.000 0.786 161 P CB 0.864 31.540 31.700 -1.707 0.000 0.927 162 D N 0.738 120.917 120.400 -0.368 0.000 2.411 162 D HA 0.454 5.088 4.640 -0.010 0.000 0.239 162 D C 0.411 176.845 176.300 0.224 0.000 1.307 162 D CA -0.410 53.580 54.000 -0.016 0.000 0.930 162 D CB 0.386 41.200 40.800 0.023 0.000 1.395 162 D HN 0.655 nan 8.370 nan 0.000 0.536 163 G N 1.465 110.405 108.800 0.235 0.000 2.512 163 G HA2 -0.113 3.841 3.960 -0.010 0.000 0.210 163 G HA3 -0.113 3.841 3.960 -0.010 0.000 0.210 163 G C -0.894 174.257 174.900 0.419 0.000 1.295 163 G CA -0.781 44.472 45.100 0.255 0.000 0.934 163 G HN 0.449 nan 8.290 nan 0.000 0.554 164 E N -0.013 120.333 120.200 0.243 0.000 2.283 164 E HA 0.450 4.794 4.350 -0.010 0.000 0.267 164 E C 1.439 177.894 176.600 -0.243 0.000 1.045 164 E CA -0.695 55.766 56.400 0.101 0.000 0.884 164 E CB 1.628 31.333 29.700 0.009 0.000 1.106 164 E HN 0.588 nan 8.360 nan 0.000 0.408 165 L N 2.632 123.330 121.223 -0.876 0.000 1.989 165 L HA -0.204 4.130 4.340 -0.010 0.000 0.211 165 L C 1.968 178.521 176.870 -0.528 0.000 1.071 165 L CA 2.723 56.729 54.840 -1.391 0.000 0.749 165 L CB -1.139 40.125 42.059 -1.325 0.000 0.890 165 L HN 0.674 nan 8.230 nan 0.000 0.431 166 A N -0.805 121.832 122.820 -0.306 0.000 1.908 166 A HA -0.252 4.062 4.320 -0.010 0.000 0.218 166 A C 1.982 179.527 177.584 -0.066 0.000 1.181 166 A CA 2.026 53.972 52.037 -0.152 0.000 0.627 166 A CB -0.963 17.963 19.000 -0.124 0.000 0.818 166 A HN 0.584 nan 8.150 nan 0.000 0.445 167 D N -1.853 118.530 120.400 -0.029 0.000 2.219 167 D HA -0.106 4.528 4.640 -0.010 0.000 0.205 167 D C 1.669 178.014 176.300 0.075 0.000 0.970 167 D CA 1.607 55.632 54.000 0.041 0.000 0.851 167 D CB -0.369 40.474 40.800 0.071 0.000 0.943 167 D HN 0.771 nan 8.370 nan 0.000 0.488 168 H N 0.086 119.149 119.070 -0.012 0.000 2.343 168 H HA 0.012 4.561 4.556 -0.012 0.000 0.303 168 H C 1.942 177.293 175.328 0.038 0.000 1.068 168 H CA 1.212 57.295 56.048 0.057 0.000 1.359 168 H CB -0.085 29.761 29.762 0.140 0.000 1.402 168 H HN -0.131 nan 8.280 nan 0.000 0.515 169 V N 0.798 120.760 119.914 0.080 0.000 2.261 169 V HA -0.246 3.868 4.120 -0.010 0.000 0.246 169 V C 2.596 178.702 176.094 0.020 0.000 1.047 169 V CA 1.919 64.237 62.300 0.030 0.000 1.015 169 V CB -0.704 31.131 31.823 0.021 0.000 0.642 169 V HN 0.383 nan 8.190 nan 0.000 0.446 170 L N 0.306 121.557 121.223 0.048 0.000 2.191 170 L HA -0.110 4.224 4.340 -0.010 0.000 0.212 170 L C 2.670 179.647 176.870 0.179 0.000 1.103 170 L CA 1.242 56.171 54.840 0.149 0.000 0.769 170 L CB -0.786 41.363 42.059 0.149 0.000 0.908 170 L HN 0.351 nan 8.230 nan 0.000 0.438 171 A N -0.580 122.283 122.820 0.073 0.000 2.024 171 A HA -0.232 4.082 4.320 -0.010 0.000 0.220 171 A C 2.239 179.809 177.584 -0.023 0.000 1.164 171 A CA 1.576 53.630 52.037 0.028 0.000 0.643 171 A CB -0.268 18.719 19.000 -0.022 0.000 0.806 171 A HN 0.519 nan 8.150 nan 0.000 0.451 172 Q N -1.193 118.581 119.800 -0.043 0.000 2.373 172 Q HA 0.132 4.466 4.340 -0.010 0.000 0.210 172 Q C 1.788 177.761 176.000 -0.045 0.000 0.913 172 Q CA 0.216 55.982 55.803 -0.061 0.000 0.911 172 Q CB 0.073 28.762 28.738 -0.081 0.000 1.040 172 Q HN 0.566 nan 8.270 nan 0.000 0.521 173 I N 0.832 121.403 120.570 0.001 0.000 2.252 173 I HA -0.179 3.986 4.170 -0.010 0.000 0.245 173 I C 2.318 178.352 176.117 -0.138 0.000 1.102 173 I CA 1.121 62.426 61.300 0.009 0.000 1.385 173 I CB -1.156 36.945 38.000 0.168 0.000 1.064 173 I HN 0.097 nan 8.210 nan 0.000 0.414 174 A N 1.094 123.800 122.820 -0.190 0.000 1.877 174 A HA -0.111 4.203 4.320 -0.010 0.000 0.216 174 A C 2.615 180.010 177.584 -0.315 0.000 1.186 174 A CA 1.926 53.650 52.037 -0.522 0.000 0.620 174 A CB -0.813 17.946 19.000 -0.401 0.000 0.822 174 A HN 0.395 nan 8.150 nan 0.000 0.443 175 A N -0.248 122.479 122.820 -0.155 0.000 1.892 175 A HA -0.188 4.126 4.320 -0.010 0.000 0.218 175 A C 2.218 179.733 177.584 -0.114 0.000 1.188 175 A CA 1.762 53.741 52.037 -0.097 0.000 0.631 175 A CB -0.596 18.367 19.000 -0.061 0.000 0.822 175 A HN 0.631 nan 8.150 nan 0.000 0.447 176 I N -0.568 119.924 120.570 -0.131 0.000 2.353 176 I HA -0.159 4.005 4.170 -0.010 0.000 0.248 176 I C 2.149 178.152 176.117 -0.190 0.000 1.119 176 I CA 0.806 62.028 61.300 -0.129 0.000 1.417 176 I CB -0.073 37.873 38.000 -0.090 0.000 1.078 176 I HN 0.344 nan 8.210 nan 0.000 0.421 177 L N 0.096 121.131 121.223 -0.314 0.000 2.043 177 L HA -0.311 4.023 4.340 -0.010 0.000 0.212 177 L C 2.744 179.454 176.870 -0.266 0.000 1.075 177 L CA 1.516 56.072 54.840 -0.474 0.000 0.752 177 L CB -1.054 40.310 42.059 -1.157 0.000 0.891 177 L HN 0.413 nan 8.230 nan 0.000 0.432 178 C N -0.103 119.123 119.300 -0.125 0.000 2.413 178 C HA -0.149 4.305 4.460 -0.010 0.000 0.277 178 C C 2.769 177.787 174.990 0.047 0.000 1.265 178 C CA 0.413 59.522 59.018 0.151 0.000 1.752 178 C CB -0.982 26.834 27.740 0.128 0.000 1.998 178 C HN 0.447 nan 8.230 nan 0.000 0.489 179 L N -0.210 120.983 121.223 -0.049 0.000 2.046 179 L HA -0.188 4.146 4.340 -0.010 0.000 0.208 179 L C 2.702 179.479 176.870 -0.156 0.000 1.077 179 L CA 1.589 56.381 54.840 -0.079 0.000 0.747 179 L CB -0.517 41.490 42.059 -0.087 0.000 0.896 179 L HN 0.350 nan 8.230 nan 0.000 0.432 180 M N -1.448 117.982 119.600 -0.283 0.000 2.319 180 M HA -0.071 4.403 4.480 -0.010 0.000 0.265 180 M C -0.195 175.535 176.300 -0.951 0.000 1.068 180 M CA 1.474 56.386 55.300 -0.648 0.000 1.118 180 M CB 0.364 32.456 32.600 -0.847 0.000 1.395 180 M HN 0.052 nan 8.290 nan 0.000 0.435 181 F N -1.129 118.868 119.950 0.077 0.000 2.646 181 F HA 0.324 4.846 4.527 -0.010 0.000 0.336 181 F C -1.966 173.943 175.800 0.181 0.000 1.437 181 F CA -2.209 55.886 58.000 0.157 0.000 1.142 181 F CB -0.080 39.079 39.000 0.264 0.000 1.530 181 F HN -0.109 nan 8.300 nan 0.000 0.591 182 P HA -0.110 nan 4.420 nan 0.000 0.228 182 P C 1.109 178.494 177.300 0.142 0.000 1.151 182 P CA 1.242 64.425 63.100 0.139 0.000 0.770 182 P CB 0.441 32.180 31.700 0.065 0.000 0.786 183 E N -0.956 119.350 120.200 0.176 0.000 2.076 183 E HA -0.100 4.244 4.350 -0.010 0.000 0.190 183 E C 0.772 177.422 176.600 0.082 0.000 0.979 183 E CA 0.479 56.949 56.400 0.116 0.000 0.807 183 E CB -1.191 28.574 29.700 0.108 0.000 0.761 183 E HN 0.436 nan 8.360 nan 0.000 0.454 184 H N 1.092 120.193 119.070 0.051 0.000 2.998 184 H HA 0.120 4.670 4.556 -0.010 0.000 0.353 184 H C -0.014 175.180 175.328 -0.224 0.000 1.099 184 H CA 1.044 57.021 56.048 -0.118 0.000 1.393 184 H CB 0.423 30.078 29.762 -0.179 0.000 1.343 184 H HN 0.181 nan 8.280 nan 0.000 0.609 185 D N 2.109 122.297 120.400 -0.354 0.000 2.264 185 D HA 0.387 5.021 4.640 -0.010 0.000 0.249 185 D C 0.302 176.436 176.300 -0.275 0.000 1.070 185 D CA -0.161 53.703 54.000 -0.227 0.000 0.912 185 D CB 0.007 40.682 40.800 -0.208 0.000 1.193 185 D HN 0.949 nan 8.370 nan 0.000 0.427 186 D N -0.361 119.958 120.400 -0.135 0.000 2.563 186 D HA 0.378 5.012 4.640 -0.010 0.000 0.229 186 D C -0.066 176.148 176.300 -0.142 0.000 1.159 186 D CA 0.403 54.375 54.000 -0.046 0.000 0.869 186 D CB -0.375 40.431 40.800 0.011 0.000 1.203 186 D HN 0.468 nan 8.370 nan 0.000 0.478 187 F N 0.317 120.133 119.950 -0.223 0.000 2.375 187 F HA 0.654 5.176 4.527 -0.009 0.000 0.333 187 F C 1.246 176.939 175.800 -0.179 0.000 1.104 187 F CA 0.367 58.096 58.000 -0.452 0.000 1.149 187 F CB 1.420 39.647 39.000 -1.288 0.000 1.190 187 F HN 0.842 nan 8.300 nan 0.000 0.533 188 Q N 0.889 120.909 119.800 0.367 0.000 2.575 188 Q HA 0.904 5.238 4.340 -0.010 0.000 0.290 188 Q C -1.436 174.926 176.000 0.604 0.000 0.963 188 Q CA -0.357 55.709 55.803 0.438 0.000 0.783 188 Q CB 1.436 30.305 28.738 0.219 0.000 1.467 188 Q HN 1.329 nan 8.270 nan 0.000 0.402 189 L N -0.541 120.903 121.223 0.368 0.000 2.775 189 L HA 0.953 5.287 4.340 -0.010 0.000 0.234 189 L C -0.412 176.524 176.870 0.110 0.000 1.169 189 L CA -0.538 54.414 54.840 0.187 0.000 1.281 189 L CB -0.697 41.413 42.059 0.085 0.000 1.616 189 L HN 0.918 nan 8.230 nan 0.000 0.441 190 L N 0.000 121.259 121.223 0.060 0.000 2.949 190 L HA 0.000 4.334 4.340 -0.010 0.000 0.249 190 L CA 0.000 54.866 54.840 0.043 0.000 0.813 190 L CB 0.000 42.074 42.059 0.025 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502