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 3o8g_1_A DATA FIRST_RESID 22 DATA SEQUENCE GDDRELAILA TAENLLEDRP LADISVDDLA KGAGISRPTF YFYFPSKEAV DATA SEQUENCE LLTLLDRVVN QADMALQTLA ENPADTDREN MWRTGINVFF ETFGSHKAVT DATA SEQUENCE RAGQAARATS VEVAELWSTF MQKWIAYTAA VIDAERDRGA APRTLPAHEL DATA SEQUENCE ATALNLMNER TLFASFAGEQ PSVPEARVLD TLVHIWVTSI YGEN 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.964 174.900 0.106 0.000 0.946 22 G CA 0.000 45.184 45.100 0.140 0.000 0.502 23 D N 0.990 121.433 120.400 0.071 0.000 2.219 23 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 23 D C 1.624 177.911 176.300 -0.021 0.000 0.970 23 D CA 1.406 55.426 54.000 0.034 0.000 0.851 23 D CB 0.121 40.944 40.800 0.037 0.000 0.943 23 D HN 0.220 nan 8.370 nan 0.000 0.488 24 D N -0.482 119.905 120.400 -0.022 0.000 2.178 24 D HA -0.059 4.581 4.640 -0.000 0.000 0.202 24 D C 2.018 178.266 176.300 -0.085 0.000 0.974 24 D CA 0.546 54.524 54.000 -0.037 0.000 0.841 24 D CB -0.069 40.721 40.800 -0.017 0.000 0.953 24 D HN 0.205 nan 8.370 nan 0.000 0.478 25 R N 0.391 120.799 120.500 -0.153 0.000 2.092 25 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 25 R C 2.147 178.188 176.300 -0.431 0.000 1.119 25 R CA 0.893 56.817 56.100 -0.292 0.000 0.970 25 R CB -0.023 30.055 30.300 -0.370 0.000 0.864 25 R HN 0.249 nan 8.270 nan 0.000 0.440 26 E N 0.774 120.687 120.200 -0.478 0.000 2.072 26 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 26 E C 1.888 178.473 176.600 -0.026 0.000 0.985 26 E CA 0.902 57.155 56.400 -0.245 0.000 0.801 26 E CB 0.062 29.684 29.700 -0.130 0.000 0.750 26 E HN 0.259 nan 8.360 nan 0.000 0.452 27 L N 0.346 121.546 121.223 -0.039 0.000 2.083 27 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 27 L C 2.624 179.486 176.870 -0.014 0.000 1.083 27 L CA 1.076 55.911 54.840 -0.007 0.000 0.752 27 L CB -0.412 41.642 42.059 -0.009 0.000 0.899 27 L HN 0.190 nan 8.230 nan 0.000 0.433 28 A N 0.197 122.995 122.820 -0.035 0.000 1.930 28 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 28 A C 2.220 179.798 177.584 -0.010 0.000 1.175 28 A CA 1.302 53.324 52.037 -0.024 0.000 0.627 28 A CB -0.588 18.394 19.000 -0.030 0.000 0.815 28 A HN 0.344 nan 8.150 nan 0.000 0.443 29 I N -0.390 120.178 120.570 -0.002 0.000 2.163 29 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 29 I C 2.397 178.503 176.117 -0.019 0.000 1.085 29 I CA 1.233 62.555 61.300 0.037 0.000 1.347 29 I CB -0.374 37.693 38.000 0.110 0.000 1.044 29 I HN 0.300 nan 8.210 nan 0.000 0.408 30 L N 0.459 121.668 121.223 -0.022 0.000 2.017 30 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 30 L C 2.877 179.728 176.870 -0.031 0.000 1.073 30 L CA 1.473 56.285 54.840 -0.046 0.000 0.745 30 L CB -0.781 41.278 42.059 -0.001 0.000 0.894 30 L HN 0.231 nan 8.230 nan 0.000 0.432 31 A N -0.440 122.372 122.820 -0.014 0.000 1.908 31 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 31 A C 2.374 179.949 177.584 -0.014 0.000 1.181 31 A CA 2.453 54.485 52.037 -0.008 0.000 0.627 31 A CB -1.010 17.987 19.000 -0.004 0.000 0.818 31 A HN 0.417 nan 8.150 nan 0.000 0.445 32 T N 0.331 114.875 114.554 -0.017 0.000 2.708 32 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 32 T C 2.257 176.938 174.700 -0.032 0.000 1.037 32 T CA 1.730 63.818 62.100 -0.021 0.000 1.146 32 T CB -0.549 68.310 68.868 -0.015 0.000 0.865 32 T HN 0.622 nan 8.240 nan 0.000 0.435 33 A N 1.390 124.184 122.820 -0.044 0.000 1.883 33 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 33 A C 2.206 179.762 177.584 -0.047 0.000 1.186 33 A CA 2.199 54.201 52.037 -0.059 0.000 0.624 33 A CB -0.803 18.143 19.000 -0.089 0.000 0.822 33 A HN 0.634 nan 8.150 nan 0.000 0.444 34 E N 0.026 120.205 120.200 -0.035 0.000 2.058 34 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 34 E C 1.842 178.432 176.600 -0.017 0.000 0.997 34 E CA 1.697 58.088 56.400 -0.016 0.000 0.801 34 E CB -0.290 29.418 29.700 0.012 0.000 0.746 34 E HN 0.796 nan 8.360 nan 0.000 0.450 35 N N -0.126 118.563 118.700 -0.018 0.000 2.069 35 N HA -0.165 4.574 4.740 -0.000 0.000 0.191 35 N C 1.924 177.418 175.510 -0.027 0.000 1.031 35 N CA 1.305 54.342 53.050 -0.022 0.000 0.852 35 N CB -0.090 38.385 38.487 -0.020 0.000 1.018 35 N HN 0.161 nan 8.380 nan 0.000 0.423 36 L N 0.680 121.884 121.223 -0.032 0.000 2.156 36 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 36 L C 2.001 178.849 176.870 -0.037 0.000 1.095 36 L CA 0.552 55.370 54.840 -0.036 0.000 0.770 36 L CB -0.339 41.694 42.059 -0.043 0.000 0.914 36 L HN 0.228 nan 8.230 nan 0.000 0.439 37 L N -0.268 120.932 121.223 -0.039 0.000 2.265 37 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 37 L C 2.638 179.486 176.870 -0.035 0.000 1.117 37 L CA 0.724 55.540 54.840 -0.040 0.000 0.782 37 L CB -0.444 41.589 42.059 -0.043 0.000 0.914 37 L HN 0.306 nan 8.230 nan 0.000 0.441 38 E N -0.056 120.124 120.200 -0.032 0.000 2.118 38 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 38 E C 1.491 178.074 176.600 -0.028 0.000 0.992 38 E CA 1.449 57.830 56.400 -0.032 0.000 0.804 38 E CB -0.168 29.512 29.700 -0.032 0.000 0.741 38 E HN 0.512 nan 8.360 nan 0.000 0.458 39 D N -0.230 120.154 120.400 -0.027 0.000 2.216 39 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 39 D C 0.505 176.791 176.300 -0.024 0.000 0.960 39 D CA 0.568 54.554 54.000 -0.024 0.000 0.861 39 D CB 0.469 41.255 40.800 -0.024 0.000 0.985 39 D HN 0.093 nan 8.370 nan 0.000 0.493 40 R N -0.918 119.566 120.500 -0.027 0.000 2.692 40 R HA 0.500 4.839 4.340 -0.000 0.000 0.269 40 R C -3.156 173.125 176.300 -0.032 0.000 1.030 40 R CA -1.665 54.418 56.100 -0.027 0.000 0.882 40 R CB 0.455 30.739 30.300 -0.027 0.000 1.250 40 R HN -0.282 nan 8.270 nan 0.000 0.465 41 P HA 0.069 nan 4.420 nan 0.000 0.272 41 P C 0.730 178.007 177.300 -0.038 0.000 1.230 41 P CA -0.652 62.427 63.100 -0.035 0.000 0.788 41 P CB 0.575 32.257 31.700 -0.030 0.000 0.949 42 L N 2.870 124.068 121.223 -0.042 0.000 2.081 42 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 42 L C 2.213 179.060 176.870 -0.038 0.000 1.080 42 L CA 2.408 57.222 54.840 -0.043 0.000 0.754 42 L CB -1.520 40.513 42.059 -0.043 0.000 0.893 42 L HN 0.478 nan 8.230 nan 0.000 0.433 43 A N -0.846 121.956 122.820 -0.031 0.000 1.971 43 A HA -0.266 4.054 4.320 -0.000 0.000 0.222 43 A C 1.695 179.262 177.584 -0.027 0.000 1.182 43 A CA 2.257 54.279 52.037 -0.025 0.000 0.649 43 A CB -0.760 18.228 19.000 -0.020 0.000 0.818 43 A HN 0.603 nan 8.150 nan 0.000 0.458 44 D N -1.031 119.351 120.400 -0.030 0.000 2.342 44 D HA 0.268 4.908 4.640 -0.000 0.000 0.221 44 D C -0.027 176.249 176.300 -0.040 0.000 1.101 44 D CA 0.105 54.087 54.000 -0.031 0.000 0.837 44 D CB 0.107 40.891 40.800 -0.027 0.000 0.938 44 D HN 0.454 nan 8.370 nan 0.000 0.508 45 I N 1.191 121.731 120.570 -0.049 0.000 2.354 45 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 45 I C 0.546 176.614 176.117 -0.082 0.000 0.989 45 I CA -0.620 60.641 61.300 -0.065 0.000 1.188 45 I CB 1.614 39.572 38.000 -0.071 0.000 1.342 45 I HN -0.183 nan 8.210 nan 0.000 0.457 46 S N 4.530 120.173 115.700 -0.096 0.000 2.651 46 S HA 0.381 4.851 4.470 -0.000 0.000 0.291 46 S C 0.898 175.372 174.600 -0.210 0.000 1.141 46 S CA -0.846 57.283 58.200 -0.119 0.000 1.027 46 S CB 1.979 65.128 63.200 -0.085 0.000 1.043 46 S HN 0.352 nan 8.310 nan 0.000 0.530 47 V N 1.248 120.991 119.914 -0.285 0.000 2.392 47 V HA -0.168 3.952 4.120 -0.000 0.000 0.249 47 V C 2.375 178.221 176.094 -0.412 0.000 1.059 47 V CA 2.153 64.112 62.300 -0.568 0.000 1.051 47 V CB -0.922 30.524 31.823 -0.628 0.000 0.658 47 V HN 0.931 nan 8.190 nan 0.000 0.455 48 D N 0.046 120.320 120.400 -0.211 0.000 2.123 48 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 48 D C 1.896 178.127 176.300 -0.114 0.000 0.992 48 D CA 1.550 55.475 54.000 -0.125 0.000 0.833 48 D CB -0.113 40.648 40.800 -0.066 0.000 0.954 48 D HN 0.449 nan 8.370 nan 0.000 0.455 49 D N 0.399 120.728 120.400 -0.119 0.000 2.104 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.194 49 D C 2.411 178.652 176.300 -0.098 0.000 0.994 49 D CA 0.533 54.477 54.000 -0.093 0.000 0.830 49 D CB -0.335 40.413 40.800 -0.087 0.000 0.959 49 D HN 0.296 nan 8.370 nan 0.000 0.452 50 L N 0.704 121.832 121.223 -0.158 0.000 2.027 50 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 50 L C 2.660 179.500 176.870 -0.051 0.000 1.074 50 L CA 1.119 55.883 54.840 -0.125 0.000 0.745 50 L CB -0.509 41.424 42.059 -0.209 0.000 0.898 50 L HN -0.043 nan 8.230 nan 0.000 0.433 51 A N 0.352 123.114 122.820 -0.096 0.000 1.883 51 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 51 A C 2.385 179.979 177.584 0.017 0.000 1.186 51 A CA 2.220 54.267 52.037 0.015 0.000 0.624 51 A CB -0.500 18.496 19.000 -0.006 0.000 0.822 51 A HN 0.330 nan 8.150 nan 0.000 0.444 52 K N -0.774 119.617 120.400 -0.015 0.000 2.026 52 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 52 K C 2.006 178.604 176.600 -0.003 0.000 1.048 52 K CA 1.496 57.779 56.287 -0.007 0.000 0.929 52 K CB -0.607 31.883 32.500 -0.018 0.000 0.713 52 K HN 0.367 nan 8.250 nan 0.000 0.439 53 G N -0.140 108.653 108.800 -0.012 0.000 2.432 53 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 53 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 53 G C 1.408 176.309 174.900 0.001 0.000 1.135 53 G CA 0.827 45.921 45.100 -0.009 0.000 0.767 53 G HN 0.435 nan 8.290 nan 0.000 0.550 54 A N -0.376 122.453 122.820 0.015 0.000 2.218 54 A HA 0.473 4.793 4.320 -0.000 0.000 0.209 54 A C 1.962 179.558 177.584 0.020 0.000 1.168 54 A CA 1.251 53.300 52.037 0.020 0.000 0.804 54 A CB -0.366 18.662 19.000 0.047 0.000 0.834 54 A HN 1.579 nan 8.150 nan 0.000 0.482 55 G N -0.105 108.710 108.800 0.024 0.000 2.198 55 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.257 55 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.257 55 G C 0.114 175.038 174.900 0.040 0.000 1.042 55 G CA 0.598 45.713 45.100 0.025 0.000 0.791 55 G HN 1.413 nan 8.290 nan 0.000 0.502 56 I N -2.998 117.609 120.570 0.062 0.000 3.206 56 I HA 0.899 5.069 4.170 -0.000 0.000 0.313 56 I C 0.463 176.639 176.117 0.097 0.000 1.103 56 I CA -0.765 60.591 61.300 0.093 0.000 0.985 56 I CB 1.945 40.031 38.000 0.143 0.000 1.240 56 I HN 0.331 nan 8.210 nan 0.000 0.464 57 S N 1.507 117.275 115.700 0.113 0.000 2.632 57 S HA 0.393 4.863 4.470 -0.000 0.000 0.267 57 S C 0.889 175.583 174.600 0.156 0.000 1.276 57 S CA -0.530 57.736 58.200 0.111 0.000 0.998 57 S CB 1.758 65.018 63.200 0.101 0.000 0.953 57 S HN 0.853 nan 8.310 nan 0.000 0.547 58 R N 0.882 121.462 120.500 0.134 0.000 2.083 58 R HA -0.029 4.311 4.340 -0.000 0.000 0.237 58 R C -0.885 175.610 176.300 0.325 0.000 1.137 58 R CA 1.742 57.942 56.100 0.165 0.000 0.951 58 R CB -1.544 28.830 30.300 0.124 0.000 0.851 58 R HN 0.593 nan 8.270 nan 0.000 0.434 59 P HA -0.051 nan 4.420 nan 0.000 0.218 59 P C 0.855 178.358 177.300 0.339 0.000 1.149 59 P CA 1.338 64.644 63.100 0.343 0.000 0.817 59 P CB 0.009 31.827 31.700 0.197 0.000 0.785 60 T N -0.812 113.905 114.554 0.272 0.000 2.788 60 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 60 T C 1.375 176.319 174.700 0.406 0.000 1.044 60 T CA 0.849 63.116 62.100 0.278 0.000 1.139 60 T CB -1.024 67.978 68.868 0.222 0.000 0.867 60 T HN 0.049 nan 8.240 nan 0.000 0.454 61 F N 1.167 121.251 119.950 0.224 0.000 2.087 61 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 61 F C 1.792 177.691 175.800 0.165 0.000 1.100 61 F CA 1.405 59.503 58.000 0.164 0.000 1.226 61 F CB -0.440 38.493 39.000 -0.111 0.000 0.983 61 F HN 0.179 nan 8.300 nan 0.000 0.479 62 Y N -1.246 119.259 120.300 0.342 0.000 2.509 62 Y HA -0.140 4.410 4.550 -0.000 0.000 0.293 62 Y C 2.117 178.026 175.900 0.017 0.000 1.133 62 Y CA 1.186 59.397 58.100 0.185 0.000 1.283 62 Y CB -0.979 37.621 38.460 0.234 0.000 1.001 62 Y HN 0.238 nan 8.280 nan 0.000 0.555 63 F N -1.028 118.917 119.950 -0.008 0.000 2.171 63 F HA -0.273 4.254 4.527 -0.000 0.000 0.300 63 F C 1.470 176.992 175.800 -0.465 0.000 1.090 63 F CA 1.615 59.457 58.000 -0.264 0.000 1.293 63 F CB -0.287 38.461 39.000 -0.420 0.000 1.013 63 F HN 0.032 nan 8.300 nan 0.000 0.486 64 Y N -1.924 118.249 120.300 -0.212 0.000 2.347 64 Y HA 0.164 4.714 4.550 -0.000 0.000 0.294 64 Y C 0.013 175.331 175.900 -0.971 0.000 1.117 64 Y CA 0.239 58.025 58.100 -0.525 0.000 1.184 64 Y CB 0.056 38.323 38.460 -0.322 0.000 1.047 64 Y HN -0.215 nan 8.280 nan 0.000 0.546 65 F N -0.568 119.142 119.950 -0.399 0.000 2.578 65 F HA 0.352 4.879 4.527 -0.000 0.000 0.311 65 F C -1.936 173.766 175.800 -0.163 0.000 1.094 65 F CA -2.545 55.239 58.000 -0.361 0.000 0.923 65 F CB 1.669 40.360 39.000 -0.515 0.000 1.230 65 F HN -0.335 nan 8.300 nan 0.000 0.450 66 P HA 0.013 nan 4.420 nan 0.000 0.225 66 P C -0.266 177.303 177.300 0.448 0.000 1.156 66 P CA 0.784 64.065 63.100 0.302 0.000 0.787 66 P CB 0.498 32.300 31.700 0.171 0.000 0.802 67 S N -1.719 114.225 115.700 0.406 0.000 2.587 67 S HA 0.303 4.773 4.470 -0.000 0.000 0.269 67 S C 0.792 175.592 174.600 0.333 0.000 1.154 67 S CA -0.790 57.637 58.200 0.379 0.000 0.824 67 S CB 1.424 64.765 63.200 0.236 0.000 1.118 67 S HN 0.025 nan 8.310 nan 0.000 0.462 68 K N 0.326 120.844 120.400 0.197 0.000 2.211 68 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 68 K C 1.032 177.652 176.600 0.033 0.000 1.050 68 K CA 1.697 58.035 56.287 0.084 0.000 0.945 68 K CB -0.376 32.105 32.500 -0.033 0.000 0.732 68 K HN 0.529 nan 8.250 nan 0.000 0.451 69 E N 1.489 121.723 120.200 0.056 0.000 2.110 69 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 69 E C 2.070 178.696 176.600 0.044 0.000 0.988 69 E CA 1.533 57.955 56.400 0.037 0.000 0.804 69 E CB -0.281 29.448 29.700 0.049 0.000 0.745 69 E HN 0.508 nan 8.360 nan 0.000 0.458 70 A N 0.385 123.259 122.820 0.091 0.000 1.969 70 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 70 A C 2.394 180.007 177.584 0.048 0.000 1.169 70 A CA 1.078 53.196 52.037 0.134 0.000 0.635 70 A CB -0.503 18.648 19.000 0.252 0.000 0.810 70 A HN 0.150 nan 8.150 nan 0.000 0.445 71 V N -0.235 119.560 119.914 -0.198 0.000 2.343 71 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 71 V C 2.469 178.431 176.094 -0.219 0.000 1.051 71 V CA 1.904 63.876 62.300 -0.546 0.000 1.036 71 V CB -0.790 30.683 31.823 -0.582 0.000 0.654 71 V HN 0.601 nan 8.190 nan 0.000 0.451 72 L N -0.074 121.081 121.223 -0.113 0.000 2.046 72 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 72 L C 2.207 179.059 176.870 -0.030 0.000 1.077 72 L CA 1.889 56.688 54.840 -0.067 0.000 0.747 72 L CB -0.752 41.276 42.059 -0.052 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 L N -0.897 120.327 121.223 0.003 0.000 2.012 73 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 73 L C 2.302 179.203 176.870 0.052 0.000 1.073 73 L CA 2.576 57.439 54.840 0.039 0.000 0.748 73 L CB -1.143 40.956 42.059 0.066 0.000 0.891 73 L HN 0.354 nan 8.230 nan 0.000 0.431 74 T N -0.074 114.522 114.554 0.070 0.000 2.746 74 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 74 T C 1.971 176.692 174.700 0.035 0.000 1.039 74 T CA 1.817 63.974 62.100 0.094 0.000 1.142 74 T CB -0.380 68.621 68.868 0.222 0.000 0.866 74 T HN 0.306 nan 8.240 nan 0.000 0.444 75 L N 0.478 121.695 121.223 -0.010 0.000 2.012 75 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 75 L C 2.565 179.416 176.870 -0.032 0.000 1.073 75 L CA 1.163 55.981 54.840 -0.036 0.000 0.748 75 L CB -0.544 41.481 42.059 -0.057 0.000 0.891 75 L HN 0.257 nan 8.230 nan 0.000 0.431 76 L N -0.296 120.919 121.223 -0.013 0.000 2.017 76 L HA -0.272 4.067 4.340 -0.000 0.000 0.208 76 L C 2.416 179.301 176.870 0.025 0.000 1.073 76 L CA 1.813 56.659 54.840 0.010 0.000 0.745 76 L CB -0.541 41.531 42.059 0.022 0.000 0.894 76 L HN 0.468 nan 8.230 nan 0.000 0.432 77 D N -0.331 120.083 120.400 0.024 0.000 2.133 77 D HA -0.243 4.397 4.640 -0.000 0.000 0.195 77 D C 2.082 178.366 176.300 -0.026 0.000 0.997 77 D CA 1.149 55.154 54.000 0.007 0.000 0.840 77 D CB 0.155 40.986 40.800 0.052 0.000 0.947 77 D HN 0.279 nan 8.370 nan 0.000 0.452 78 R N 0.340 120.831 120.500 -0.015 0.000 2.073 78 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 78 R C 2.578 178.846 176.300 -0.055 0.000 1.134 78 R CA 0.585 56.665 56.100 -0.033 0.000 0.952 78 R CB -0.946 29.331 30.300 -0.040 0.000 0.850 78 R HN 0.222 nan 8.270 nan 0.000 0.433 79 V N 0.861 120.739 119.914 -0.061 0.000 2.255 79 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 79 V C 2.621 178.807 176.094 0.154 0.000 1.051 79 V CA 1.632 63.926 62.300 -0.009 0.000 1.018 79 V CB -0.586 31.255 31.823 0.031 0.000 0.641 79 V HN 0.044 nan 8.190 nan 0.000 0.445 80 V N 0.600 120.607 119.914 0.156 0.000 2.332 80 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 80 V C 2.361 178.405 176.094 -0.082 0.000 1.055 80 V CA 2.222 64.614 62.300 0.153 0.000 1.038 80 V CB -0.804 30.926 31.823 -0.155 0.000 0.651 80 V HN 0.596 nan 8.190 nan 0.000 0.450 81 N N -0.412 118.166 118.700 -0.203 0.000 2.166 81 N HA -0.216 4.524 4.740 -0.000 0.000 0.186 81 N C 1.926 177.458 175.510 0.037 0.000 1.019 81 N CA 1.545 54.562 53.050 -0.054 0.000 0.856 81 N CB -0.175 38.314 38.487 0.003 0.000 0.993 81 N HN 0.625 nan 8.380 nan 0.000 0.426 82 Q N 0.813 120.616 119.800 0.005 0.000 2.050 82 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 82 Q C 1.970 177.928 176.000 -0.070 0.000 0.980 82 Q CA 1.621 57.411 55.803 -0.021 0.000 0.840 82 Q CB -0.052 28.663 28.738 -0.038 0.000 0.898 82 Q HN 0.318 nan 8.270 nan 0.000 0.424 83 A N 0.775 123.538 122.820 -0.095 0.000 1.883 83 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 83 A C 1.735 179.188 177.584 -0.217 0.000 1.186 83 A CA 1.994 53.814 52.037 -0.362 0.000 0.624 83 A CB -0.946 17.728 19.000 -0.543 0.000 0.822 83 A HN 0.611 nan 8.150 nan 0.000 0.444 84 D N -0.814 119.711 120.400 0.209 0.000 2.117 84 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 84 D C 2.036 178.447 176.300 0.185 0.000 0.987 84 D CA 1.749 56.020 54.000 0.452 0.000 0.829 84 D CB -0.189 41.052 40.800 0.736 0.000 0.961 84 D HN 0.475 nan 8.370 nan 0.000 0.460 85 M N -0.145 119.514 119.600 0.098 0.000 2.117 85 M HA -0.099 4.380 4.480 -0.000 0.000 0.262 85 M C 2.340 178.623 176.300 -0.028 0.000 1.065 85 M CA 1.423 56.746 55.300 0.038 0.000 1.114 85 M CB -0.218 32.399 32.600 0.028 0.000 1.361 85 M HN 0.095 nan 8.290 nan 0.000 0.408 86 A N 0.387 123.152 122.820 -0.091 0.000 1.902 86 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 86 A C 2.101 179.601 177.584 -0.140 0.000 1.181 86 A CA 1.388 53.341 52.037 -0.139 0.000 0.623 86 A CB -0.794 18.073 19.000 -0.221 0.000 0.818 86 A HN 0.442 nan 8.150 nan 0.000 0.443 87 L N -0.132 120.996 121.223 -0.158 0.000 2.046 87 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 87 L C 2.427 179.255 176.870 -0.070 0.000 1.077 87 L CA 2.251 57.039 54.840 -0.086 0.000 0.747 87 L CB -0.719 41.343 42.059 0.004 0.000 0.896 87 L HN 0.503 nan 8.230 nan 0.000 0.432 88 Q N -1.188 118.578 119.800 -0.057 0.000 2.096 88 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 88 Q C 1.992 177.956 176.000 -0.061 0.000 0.982 88 Q CA 2.291 58.048 55.803 -0.078 0.000 0.850 88 Q CB -0.330 28.390 28.738 -0.029 0.000 0.901 88 Q HN 0.563 nan 8.270 nan 0.000 0.422 89 T N 1.435 115.961 114.554 -0.047 0.000 2.720 89 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 89 T C 1.837 176.517 174.700 -0.035 0.000 1.037 89 T CA 0.941 63.018 62.100 -0.038 0.000 1.144 89 T CB -0.188 68.656 68.868 -0.041 0.000 0.864 89 T HN 0.195 nan 8.240 nan 0.000 0.444 90 L N 0.580 121.780 121.223 -0.038 0.000 2.027 90 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 90 L C 3.077 179.949 176.870 0.004 0.000 1.074 90 L CA 1.237 56.064 54.840 -0.020 0.000 0.745 90 L CB -0.704 41.346 42.059 -0.014 0.000 0.898 90 L HN 0.252 nan 8.230 nan 0.000 0.433 91 A N -0.061 122.758 122.820 -0.002 0.000 1.940 91 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 91 A C 2.100 179.701 177.584 0.027 0.000 1.176 91 A CA 1.721 53.778 52.037 0.034 0.000 0.631 91 A CB -0.440 18.451 19.000 -0.183 0.000 0.814 91 A HN 0.466 nan 8.150 nan 0.000 0.446 92 E N 0.164 120.360 120.200 -0.007 0.000 2.268 92 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 92 E C 0.177 176.779 176.600 0.004 0.000 0.995 92 E CA 0.351 56.751 56.400 -0.001 0.000 0.836 92 E CB -0.122 29.572 29.700 -0.010 0.000 0.763 92 E HN 0.751 nan 8.360 nan 0.000 0.491 93 N N 0.625 119.326 118.700 0.001 0.000 2.493 93 N HA 0.065 4.805 4.740 -0.000 0.000 0.275 93 N C -1.829 173.681 175.510 -0.000 0.000 1.186 93 N CA -1.236 51.812 53.050 -0.003 0.000 0.978 93 N CB 0.815 39.295 38.487 -0.011 0.000 1.184 93 N HN -0.114 nan 8.380 nan 0.000 0.487 94 P HA 0.099 nan 4.420 nan 0.000 0.214 94 P C 0.027 177.315 177.300 -0.020 0.000 1.163 94 P CA 0.834 63.929 63.100 -0.008 0.000 0.881 94 P CB 0.158 31.855 31.700 -0.006 0.000 0.775 95 A N 0.054 122.862 122.820 -0.020 0.000 3.157 95 A HA -0.175 4.145 4.320 -0.000 0.000 0.237 95 A C 0.117 177.684 177.584 -0.028 0.000 1.330 95 A CA 0.545 52.567 52.037 -0.025 0.000 0.992 95 A CB -2.966 16.015 19.000 -0.033 0.000 1.131 95 A HN 0.612 nan 8.150 nan 0.000 0.781 96 D N -0.802 119.584 120.400 -0.023 0.000 8.176 96 D HA 0.148 4.788 4.640 -0.000 0.000 0.129 96 D C -0.040 176.244 176.300 -0.027 0.000 1.240 96 D CA 1.705 55.691 54.000 -0.023 0.000 0.870 96 D CB -0.557 40.233 40.800 -0.017 0.000 1.709 96 D HN 0.869 nan 8.370 nan 0.000 0.979 97 T N 1.167 115.701 114.554 -0.034 0.000 2.868 97 T HA 0.415 4.765 4.350 -0.000 0.000 0.306 97 T C -1.404 173.271 174.700 -0.041 0.000 1.224 97 T CA -0.558 61.520 62.100 -0.038 0.000 1.012 97 T CB 1.162 70.001 68.868 -0.047 0.000 1.221 97 T HN 0.583 nan 8.240 nan 0.000 0.499 98 D N 0.849 121.227 120.400 -0.037 0.000 2.344 98 D HA 0.257 4.897 4.640 -0.000 0.000 0.244 98 D C 1.551 177.823 176.300 -0.048 0.000 1.134 98 D CA -0.605 53.368 54.000 -0.044 0.000 0.930 98 D CB 0.743 41.521 40.800 -0.037 0.000 1.175 98 D HN 0.637 nan 8.370 nan 0.000 0.437 99 R N 1.447 121.905 120.500 -0.070 0.000 2.091 99 R HA -0.259 4.081 4.340 -0.000 0.000 0.238 99 R C 1.740 178.106 176.300 0.110 0.000 1.136 99 R CA 1.657 57.733 56.100 -0.040 0.000 0.959 99 R CB -0.666 29.491 30.300 -0.239 0.000 0.856 99 R HN 0.750 nan 8.270 nan 0.000 0.437 100 E N 0.906 121.150 120.200 0.074 0.000 2.077 100 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 100 E C 1.703 178.375 176.600 0.121 0.000 0.989 100 E CA 1.521 58.011 56.400 0.150 0.000 0.800 100 E CB -0.108 29.639 29.700 0.077 0.000 0.746 100 E HN 0.400 nan 8.360 nan 0.000 0.452 101 N N 0.079 118.806 118.700 0.044 0.000 2.166 101 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 101 N C 1.834 177.339 175.510 -0.009 0.000 1.019 101 N CA 1.369 54.428 53.050 0.015 0.000 0.856 101 N CB -0.140 38.343 38.487 -0.007 0.000 0.993 101 N HN 0.245 nan 8.380 nan 0.000 0.426 102 M N -1.121 118.446 119.600 -0.055 0.000 2.065 102 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 102 M C 1.436 177.627 176.300 -0.182 0.000 1.069 102 M CA 1.785 56.979 55.300 -0.178 0.000 1.110 102 M CB -0.308 32.094 32.600 -0.330 0.000 1.328 102 M HN 0.274 nan 8.290 nan 0.000 0.405 103 W N -0.011 121.314 121.300 0.041 0.000 2.363 103 W HA -0.126 4.534 4.660 0.000 0.000 0.296 103 W C 2.637 179.099 176.519 -0.095 0.000 1.212 103 W CA 1.360 58.707 57.345 0.003 0.000 1.260 103 W CB -0.404 29.110 29.460 0.090 0.000 1.131 103 W HN 0.291 nan 8.180 nan 0.000 0.530 104 R N 0.164 120.744 120.500 0.133 0.000 2.091 104 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 104 R C 1.869 178.163 176.300 -0.009 0.000 1.136 104 R CA 2.243 58.358 56.100 0.025 0.000 0.959 104 R CB -0.673 29.638 30.300 0.017 0.000 0.856 104 R HN 0.042 nan 8.270 nan 0.000 0.437 105 T N -0.485 114.063 114.554 -0.009 0.000 2.777 105 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 105 T C 1.714 176.401 174.700 -0.022 0.000 1.040 105 T CA 1.243 63.329 62.100 -0.023 0.000 1.141 105 T CB -0.495 68.352 68.868 -0.035 0.000 0.868 105 T HN 0.580 nan 8.240 nan 0.000 0.444 106 G N 1.515 110.312 108.800 -0.006 0.000 2.421 106 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 106 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 106 G C 1.528 176.466 174.900 0.064 0.000 1.171 106 G CA 0.554 45.679 45.100 0.041 0.000 0.775 106 G HN 0.489 nan 8.290 nan 0.000 0.543 107 I N 0.892 121.439 120.570 -0.038 0.000 2.208 107 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 107 I C 2.607 178.750 176.117 0.043 0.000 1.097 107 I CA 1.124 62.365 61.300 -0.098 0.000 1.363 107 I CB -0.312 37.486 38.000 -0.336 0.000 1.051 107 I HN 0.238 nan 8.210 nan 0.000 0.413 108 N N 1.056 119.765 118.700 0.016 0.000 2.205 108 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 108 N C 1.966 177.495 175.510 0.031 0.000 1.015 108 N CA 1.297 54.395 53.050 0.079 0.000 0.862 108 N CB 0.144 38.656 38.487 0.043 0.000 0.986 108 N HN 0.125 nan 8.380 nan 0.000 0.429 109 V N 0.797 120.648 119.914 -0.104 0.000 2.278 109 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 109 V C 1.840 177.593 176.094 -0.569 0.000 1.062 109 V CA 1.880 63.959 62.300 -0.367 0.000 1.038 109 V CB -0.754 30.734 31.823 -0.558 0.000 0.646 109 V HN 0.256 nan 8.190 nan 0.000 0.447 110 F N -1.362 118.423 119.950 -0.276 0.000 2.187 110 F HA -0.008 4.519 4.527 -0.000 0.000 0.295 110 F C 2.104 177.829 175.800 -0.125 0.000 1.091 110 F CA 1.523 59.249 58.000 -0.457 0.000 1.308 110 F CB -0.723 38.045 39.000 -0.386 0.000 1.030 110 F HN 0.101 nan 8.300 nan 0.000 0.487 111 F N 1.338 121.354 119.950 0.109 0.000 2.095 111 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 111 F C 2.389 178.303 175.800 0.192 0.000 1.104 111 F CA 1.669 59.826 58.000 0.261 0.000 1.232 111 F CB -0.111 38.978 39.000 0.148 0.000 0.987 111 F HN -0.145 nan 8.300 nan 0.000 0.475 112 E N -0.141 120.040 120.200 -0.031 0.000 2.046 112 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 112 E C 2.262 178.745 176.600 -0.196 0.000 0.982 112 E CA 1.725 58.014 56.400 -0.184 0.000 0.800 112 E CB -0.796 28.856 29.700 -0.080 0.000 0.756 112 E HN 0.400 nan 8.360 nan 0.000 0.449 113 T N 1.140 115.560 114.554 -0.222 0.000 2.674 113 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 113 T C 1.864 176.602 174.700 0.062 0.000 1.039 113 T CA 1.168 63.169 62.100 -0.164 0.000 1.150 113 T CB -0.483 68.158 68.868 -0.378 0.000 0.864 113 T HN 0.162 nan 8.240 nan 0.000 0.427 114 F N 1.069 121.103 119.950 0.140 0.000 2.259 114 F HA 0.107 4.634 4.527 0.000 0.000 0.298 114 F C 2.780 178.455 175.800 -0.207 0.000 1.088 114 F CA 0.265 58.393 58.000 0.214 0.000 1.358 114 F CB -0.378 39.010 39.000 0.648 0.000 1.040 114 F HN 0.249 nan 8.300 nan 0.000 0.505 115 G N -1.018 107.555 108.800 -0.379 0.000 2.534 115 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.217 115 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.217 115 G C 1.519 176.059 174.900 -0.600 0.000 1.128 115 G CA 0.558 45.032 45.100 -1.044 0.000 0.784 115 G HN 0.249 nan 8.290 nan 0.000 0.542 116 S N -0.071 115.391 115.700 -0.397 0.000 2.558 116 S HA 0.100 4.570 4.470 -0.000 0.000 0.217 116 S C 0.552 174.732 174.600 -0.700 0.000 0.975 116 S CA -0.041 57.879 58.200 -0.467 0.000 0.912 116 S CB 0.002 62.948 63.200 -0.423 0.000 0.776 116 S HN 0.522 nan 8.310 nan 0.000 0.526 117 H N 0.310 119.306 119.070 -0.124 0.000 2.716 117 H HA 0.300 4.856 4.556 -0.000 0.000 0.230 117 H C 0.417 175.688 175.328 -0.094 0.000 1.401 117 H CA -0.310 55.697 56.048 -0.070 0.000 1.168 117 H CB 0.289 30.055 29.762 0.007 0.000 1.935 117 H HN 0.199 nan 8.280 nan 0.000 0.538 118 K N 0.805 121.128 120.400 -0.128 0.000 2.057 118 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 118 K C 2.127 178.689 176.600 -0.062 0.000 1.049 118 K CA 1.348 57.555 56.287 -0.132 0.000 0.931 118 K CB 0.310 32.701 32.500 -0.181 0.000 0.714 118 K HN 0.244 nan 8.250 nan 0.000 0.440 119 A N 0.947 123.737 122.820 -0.050 0.000 1.873 119 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 119 A C 2.379 179.930 177.584 -0.056 0.000 1.186 119 A CA 1.344 53.354 52.037 -0.046 0.000 0.616 119 A CB -0.644 18.334 19.000 -0.036 0.000 0.823 119 A HN 0.066 nan 8.150 nan 0.000 0.442 120 V N -0.274 119.622 119.914 -0.030 0.000 2.295 120 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 120 V C 2.748 178.773 176.094 -0.115 0.000 1.049 120 V CA 2.507 64.778 62.300 -0.048 0.000 1.024 120 V CB -1.306 30.512 31.823 -0.008 0.000 0.648 120 V HN 0.610 nan 8.190 nan 0.000 0.447 121 T N -0.259 114.218 114.554 -0.128 0.000 2.597 121 T HA -0.332 4.018 4.350 -0.000 0.000 0.267 121 T C 2.022 176.458 174.700 -0.441 0.000 1.053 121 T CA 2.377 64.281 62.100 -0.325 0.000 1.165 121 T CB -0.312 68.424 68.868 -0.221 0.000 0.863 121 T HN 0.439 nan 8.240 nan 0.000 0.427 122 R N 0.805 121.146 120.500 -0.266 0.000 2.070 122 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 122 R C 2.648 178.826 176.300 -0.202 0.000 1.138 122 R CA 1.610 57.579 56.100 -0.219 0.000 0.936 122 R CB -0.608 29.633 30.300 -0.099 0.000 0.839 122 R HN 0.363 nan 8.270 nan 0.000 0.429 123 A N 0.239 122.968 122.820 -0.151 0.000 1.908 123 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 123 A C 2.393 179.886 177.584 -0.152 0.000 1.181 123 A CA 1.850 53.812 52.037 -0.125 0.000 0.627 123 A CB -1.417 17.528 19.000 -0.092 0.000 0.818 123 A HN 0.637 nan 8.150 nan 0.000 0.445 124 G N -1.127 107.557 108.800 -0.193 0.000 2.446 124 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 124 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 124 G C 1.540 176.267 174.900 -0.287 0.000 1.168 124 G CA 1.048 46.022 45.100 -0.211 0.000 0.771 124 G HN 0.466 nan 8.290 nan 0.000 0.551 125 Q N 0.564 120.104 119.800 -0.433 0.000 2.096 125 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 125 Q C 2.959 178.807 176.000 -0.253 0.000 0.982 125 Q CA 1.566 57.094 55.803 -0.458 0.000 0.850 125 Q CB -0.802 27.596 28.738 -0.567 0.000 0.901 125 Q HN 0.469 nan 8.270 nan 0.000 0.422 126 A N 0.878 123.585 122.820 -0.188 0.000 1.930 126 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 126 A C 2.252 179.784 177.584 -0.087 0.000 1.175 126 A CA 1.654 53.623 52.037 -0.114 0.000 0.627 126 A CB -0.528 18.418 19.000 -0.091 0.000 0.815 126 A HN 0.350 nan 8.150 nan 0.000 0.443 127 A N 0.174 122.939 122.820 -0.092 0.000 2.119 127 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 127 A C 2.128 179.688 177.584 -0.040 0.000 1.153 127 A CA 1.289 53.292 52.037 -0.055 0.000 0.692 127 A CB -0.512 18.458 19.000 -0.049 0.000 0.799 127 A HN 0.539 nan 8.150 nan 0.000 0.458 128 R N 0.492 120.956 120.500 -0.061 0.000 2.159 128 R HA -0.074 4.266 4.340 -0.000 0.000 0.237 128 R C 1.726 178.022 176.300 -0.006 0.000 1.131 128 R CA 1.770 57.854 56.100 -0.027 0.000 0.982 128 R CB -0.806 29.461 30.300 -0.056 0.000 0.868 128 R HN 0.358 nan 8.270 nan 0.000 0.453 129 A N 0.493 123.302 122.820 -0.018 0.000 1.968 129 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 129 A C 1.929 179.514 177.584 0.002 0.000 1.169 129 A CA 1.654 53.688 52.037 -0.006 0.000 0.638 129 A CB -0.347 18.646 19.000 -0.012 0.000 0.812 129 A HN 0.644 nan 8.150 nan 0.000 0.446 130 T N -4.721 109.833 114.554 -0.000 0.000 3.003 130 T HA 0.338 4.688 4.350 -0.000 0.000 0.261 130 T C 0.420 175.128 174.700 0.013 0.000 1.003 130 T CA 0.565 62.669 62.100 0.006 0.000 0.917 130 T CB 0.037 68.905 68.868 0.001 0.000 1.084 130 T HN 0.278 nan 8.240 nan 0.000 0.522 131 S N 1.372 117.081 115.700 0.016 0.000 2.659 131 S HA 0.481 4.951 4.470 -0.000 0.000 0.312 131 S C 1.197 175.818 174.600 0.036 0.000 1.114 131 S CA -0.371 57.845 58.200 0.026 0.000 1.063 131 S CB 1.464 64.679 63.200 0.024 0.000 0.996 131 S HN 0.372 nan 8.310 nan 0.000 0.478 132 V N 3.556 123.492 119.914 0.037 0.000 2.427 132 V HA -0.021 4.099 4.120 -0.000 0.000 0.248 132 V C 1.896 178.022 176.094 0.053 0.000 1.051 132 V CA 1.708 64.034 62.300 0.043 0.000 1.048 132 V CB -1.208 30.636 31.823 0.036 0.000 0.666 132 V HN 0.775 nan 8.190 nan 0.000 0.456 133 E N 1.152 121.384 120.200 0.054 0.000 2.051 133 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 133 E C 2.241 178.890 176.600 0.083 0.000 0.991 133 E CA 1.830 58.269 56.400 0.065 0.000 0.799 133 E CB -0.663 29.074 29.700 0.062 0.000 0.748 133 E HN 0.509 nan 8.360 nan 0.000 0.449 134 V N 1.193 121.152 119.914 0.075 0.000 2.295 134 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 134 V C 2.262 178.432 176.094 0.126 0.000 1.049 134 V CA 1.862 64.214 62.300 0.087 0.000 1.024 134 V CB -0.922 30.926 31.823 0.041 0.000 0.648 134 V HN 0.380 nan 8.190 nan 0.000 0.447 135 A N -0.101 122.780 122.820 0.101 0.000 1.883 135 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 135 A C 2.292 179.971 177.584 0.158 0.000 1.186 135 A CA 2.284 54.397 52.037 0.127 0.000 0.624 135 A CB -0.607 18.445 19.000 0.086 0.000 0.822 135 A HN 0.671 nan 8.150 nan 0.000 0.444 136 E N -0.637 119.633 120.200 0.116 0.000 2.077 136 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 136 E C 1.900 178.571 176.600 0.118 0.000 0.989 136 E CA 1.389 57.846 56.400 0.096 0.000 0.800 136 E CB -0.259 29.481 29.700 0.067 0.000 0.746 136 E HN 0.432 nan 8.360 nan 0.000 0.452 137 L N 0.854 122.174 121.223 0.162 0.000 1.989 137 L HA -0.178 4.162 4.340 -0.000 0.000 0.211 137 L C 2.163 179.198 176.870 0.275 0.000 1.071 137 L CA 2.111 57.085 54.840 0.224 0.000 0.749 137 L CB -0.891 41.298 42.059 0.216 0.000 0.890 137 L HN 0.435 nan 8.230 nan 0.000 0.431 138 W N -0.287 121.074 121.300 0.102 0.000 2.333 138 W HA -0.273 4.387 4.660 -0.000 0.000 0.316 138 W C 2.739 179.305 176.519 0.078 0.000 1.215 138 W CA 2.067 59.471 57.345 0.098 0.000 1.278 138 W CB -0.557 28.952 29.460 0.081 0.000 1.154 138 W HN 0.443 nan 8.180 nan 0.000 0.486 139 S N 0.054 115.832 115.700 0.130 0.000 2.365 139 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 139 S C 1.770 176.297 174.600 -0.121 0.000 1.039 139 S CA 2.631 60.839 58.200 0.014 0.000 1.033 139 S CB -0.787 62.456 63.200 0.071 0.000 0.887 139 S HN 0.287 nan 8.310 nan 0.000 0.447 140 T N 1.223 115.710 114.554 -0.111 0.000 2.652 140 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 140 T C 1.387 175.800 174.700 -0.479 0.000 1.039 140 T CA 1.896 63.850 62.100 -0.244 0.000 1.153 140 T CB -0.618 68.112 68.868 -0.230 0.000 0.863 140 T HN 0.474 nan 8.240 nan 0.000 0.428 141 F N 0.715 120.330 119.950 -0.559 0.000 2.186 141 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 141 F C 2.519 177.537 175.800 -1.303 0.000 1.090 141 F CA 0.689 58.045 58.000 -1.072 0.000 1.307 141 F CB -0.470 37.745 39.000 -1.308 0.000 1.019 141 F HN 0.037 nan 8.300 nan 0.000 0.489 142 M N -0.091 119.050 119.600 -0.764 0.000 2.080 142 M HA -0.266 4.213 4.480 -0.000 0.000 0.260 142 M C 2.162 178.356 176.300 -0.177 0.000 1.068 142 M CA 1.742 56.819 55.300 -0.373 0.000 1.109 142 M CB -1.411 31.017 32.600 -0.287 0.000 1.342 142 M HN 0.264 nan 8.290 nan 0.000 0.405 143 Q N -0.263 119.421 119.800 -0.193 0.000 2.061 143 Q HA -0.221 4.118 4.340 -0.000 0.000 0.204 143 Q C 2.175 178.135 176.000 -0.068 0.000 0.984 143 Q CA 1.716 57.465 55.803 -0.089 0.000 0.846 143 Q CB -0.285 28.401 28.738 -0.086 0.000 0.902 143 Q HN 0.479 nan 8.270 nan 0.000 0.421 144 K N -0.051 120.226 120.400 -0.206 0.000 2.026 144 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 144 K C 1.767 178.446 176.600 0.132 0.000 1.048 144 K CA 1.408 57.618 56.287 -0.128 0.000 0.929 144 K CB -0.014 32.279 32.500 -0.345 0.000 0.713 144 K HN 0.260 nan 8.250 nan 0.000 0.439 145 W N 0.996 122.351 121.300 0.090 0.000 2.388 145 W HA -0.058 4.602 4.660 -0.000 0.000 0.294 145 W C 1.917 178.508 176.519 0.120 0.000 1.212 145 W CA 0.420 57.844 57.345 0.132 0.000 1.271 145 W CB -0.830 28.645 29.460 0.025 0.000 1.126 145 W HN 0.094 nan 8.180 nan 0.000 0.535 146 I N 0.594 121.305 120.570 0.236 0.000 2.163 146 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 146 I C 2.611 178.762 176.117 0.058 0.000 1.085 146 I CA 1.809 63.146 61.300 0.062 0.000 1.347 146 I CB -0.961 36.982 38.000 -0.095 0.000 1.044 146 I HN -0.154 nan 8.210 nan 0.000 0.408 147 A N -0.121 122.788 122.820 0.149 0.000 1.933 147 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 147 A C 2.298 180.025 177.584 0.238 0.000 1.175 147 A CA 1.616 53.780 52.037 0.211 0.000 0.628 147 A CB -0.971 18.149 19.000 0.200 0.000 0.814 147 A HN 0.506 nan 8.150 nan 0.000 0.444 148 Y N 1.312 121.719 120.300 0.179 0.000 2.163 148 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 148 Y C 2.716 178.754 175.900 0.229 0.000 1.136 148 Y CA 2.031 60.249 58.100 0.198 0.000 1.147 148 Y CB -0.860 37.741 38.460 0.235 0.000 0.987 148 Y HN 0.335 nan 8.280 nan 0.000 0.509 149 T N 0.690 115.362 114.554 0.198 0.000 2.624 149 T HA -0.308 4.042 4.350 -0.000 0.000 0.268 149 T C 2.116 176.870 174.700 0.090 0.000 1.041 149 T CA 1.920 64.150 62.100 0.218 0.000 1.159 149 T CB -0.941 68.086 68.868 0.266 0.000 0.863 149 T HN 0.474 nan 8.240 nan 0.000 0.434 150 A N 1.390 124.228 122.820 0.031 0.000 1.902 150 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 150 A C 2.678 180.278 177.584 0.026 0.000 1.181 150 A CA 1.917 53.963 52.037 0.016 0.000 0.623 150 A CB -1.152 17.885 19.000 0.062 0.000 0.818 150 A HN 0.534 nan 8.150 nan 0.000 0.443 151 A N -0.510 122.318 122.820 0.012 0.000 1.902 151 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 151 A C 2.236 179.778 177.584 -0.071 0.000 1.181 151 A CA 1.879 53.906 52.037 -0.015 0.000 0.623 151 A CB -0.959 18.052 19.000 0.018 0.000 0.818 151 A HN 0.409 nan 8.150 nan 0.000 0.443 152 V N 0.186 119.997 119.914 -0.171 0.000 2.295 152 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 152 V C 2.424 178.576 176.094 0.097 0.000 1.049 152 V CA 2.056 64.294 62.300 -0.103 0.000 1.024 152 V CB -0.739 30.947 31.823 -0.229 0.000 0.648 152 V HN 0.575 nan 8.190 nan 0.000 0.447 153 I N 0.102 120.771 120.570 0.166 0.000 2.208 153 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 153 I C 2.341 178.480 176.117 0.036 0.000 1.097 153 I CA 1.672 63.033 61.300 0.102 0.000 1.363 153 I CB -0.529 37.456 38.000 -0.025 0.000 1.051 153 I HN 0.315 nan 8.210 nan 0.000 0.413 154 D N 0.996 121.410 120.400 0.023 0.000 2.123 154 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 154 D C 2.270 178.585 176.300 0.026 0.000 0.992 154 D CA 1.657 55.667 54.000 0.017 0.000 0.833 154 D CB -0.184 40.628 40.800 0.019 0.000 0.954 154 D HN 0.369 nan 8.370 nan 0.000 0.455 155 A N 1.397 124.234 122.820 0.029 0.000 1.883 155 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 155 A C 2.075 179.689 177.584 0.051 0.000 1.186 155 A CA 1.406 53.462 52.037 0.032 0.000 0.624 155 A CB -0.371 18.640 19.000 0.019 0.000 0.822 155 A HN 0.068 nan 8.150 nan 0.000 0.444 156 E N -0.059 120.187 120.200 0.078 0.000 2.058 156 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 156 E C 2.223 178.879 176.600 0.093 0.000 0.997 156 E CA 1.339 57.813 56.400 0.123 0.000 0.801 156 E CB -0.358 29.461 29.700 0.199 0.000 0.746 156 E HN 0.634 nan 8.360 nan 0.000 0.450 157 R N 0.633 121.164 120.500 0.053 0.000 2.081 157 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 157 R C 2.028 178.349 176.300 0.035 0.000 1.131 157 R CA 1.425 57.545 56.100 0.033 0.000 0.960 157 R CB -0.143 30.161 30.300 0.007 0.000 0.856 157 R HN 0.107 nan 8.270 nan 0.000 0.436 158 D N 0.283 120.703 120.400 0.033 0.000 2.178 158 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 158 D C 1.546 177.864 176.300 0.031 0.000 0.980 158 D CA 1.213 55.230 54.000 0.028 0.000 0.842 158 D CB -0.056 40.759 40.800 0.025 0.000 0.948 158 D HN 0.392 nan 8.370 nan 0.000 0.472 159 R N -0.445 120.080 120.500 0.040 0.000 2.334 159 R HA 0.284 4.623 4.340 -0.000 0.000 0.220 159 R C 1.158 177.485 176.300 0.045 0.000 0.917 159 R CA 0.617 56.741 56.100 0.039 0.000 1.073 159 R CB -0.133 30.191 30.300 0.040 0.000 1.056 159 R HN -0.009 nan 8.270 nan 0.000 0.506 160 G N 0.216 109.045 108.800 0.050 0.000 2.153 160 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.252 160 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.252 160 G C 0.783 175.729 174.900 0.076 0.000 0.994 160 G CA 0.264 45.396 45.100 0.053 0.000 0.698 160 G HN 0.550 nan 8.290 nan 0.000 0.521 161 A N -1.168 121.718 122.820 0.109 0.000 2.081 161 A HA 0.772 5.092 4.320 -0.000 0.000 0.214 161 A C 1.395 179.150 177.584 0.285 0.000 1.158 161 A CA 1.844 53.981 52.037 0.167 0.000 0.724 161 A CB 0.162 19.271 19.000 0.182 0.000 0.826 161 A HN 2.140 nan 8.150 nan 0.000 0.463 162 A N 0.348 123.294 122.820 0.210 0.000 2.449 162 A HA 0.690 5.010 4.320 -0.000 0.000 0.302 162 A C -3.071 174.541 177.584 0.047 0.000 1.048 162 A CA -1.798 50.326 52.037 0.145 0.000 0.708 162 A CB 1.145 20.110 19.000 -0.059 0.000 1.274 162 A HN 0.085 nan 8.150 nan 0.000 0.410 163 P HA 0.247 nan 4.420 nan 0.000 0.275 163 P C -0.858 176.425 177.300 -0.028 0.000 1.228 163 P CA -0.266 62.835 63.100 0.001 0.000 0.786 163 P CB 0.672 32.373 31.700 0.001 0.000 0.927 164 R N 1.640 122.128 120.500 -0.019 0.000 2.612 164 R HA 0.173 4.513 4.340 -0.000 0.000 0.273 164 R C 1.236 177.516 176.300 -0.035 0.000 1.376 164 R CA 0.028 56.111 56.100 -0.027 0.000 1.171 164 R CB -0.360 29.930 30.300 -0.016 0.000 1.151 164 R HN 0.620 nan 8.270 nan 0.000 0.560 165 T N -0.693 113.829 114.554 -0.053 0.000 2.281 165 T HA 0.243 4.593 4.350 -0.000 0.000 0.180 165 T C 0.945 175.609 174.700 -0.059 0.000 0.683 165 T CA -0.558 61.509 62.100 -0.056 0.000 1.735 165 T CB -0.082 68.743 68.868 -0.071 0.000 3.036 165 T HN 0.182 nan 8.240 nan 0.000 0.399 166 L N 2.941 124.118 121.223 -0.077 0.000 2.483 166 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 166 L C -2.165 174.666 176.870 -0.065 0.000 1.220 166 L CA -1.820 52.976 54.840 -0.074 0.000 0.833 166 L CB -0.465 41.535 42.059 -0.097 0.000 1.102 166 L HN 0.349 nan 8.230 nan 0.000 0.490 167 P HA -0.085 nan 4.420 nan 0.000 0.260 167 P C 0.089 177.366 177.300 -0.038 0.000 1.172 167 P CA 0.276 63.359 63.100 -0.029 0.000 0.760 167 P CB 0.745 32.438 31.700 -0.012 0.000 0.773 168 A N 3.684 126.486 122.820 -0.029 0.000 1.940 168 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 168 A C 2.102 179.661 177.584 -0.042 0.000 1.176 168 A CA 1.487 53.492 52.037 -0.052 0.000 0.631 168 A CB -1.353 17.628 19.000 -0.032 0.000 0.814 168 A HN 0.694 nan 8.150 nan 0.000 0.446 169 H N -0.149 118.882 119.070 -0.065 0.000 2.389 169 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 169 H C 1.943 177.229 175.328 -0.071 0.000 1.081 169 H CA 1.846 57.861 56.048 -0.054 0.000 1.345 169 H CB 0.098 29.841 29.762 -0.032 0.000 1.393 169 H HN 0.683 nan 8.280 nan 0.000 0.520 170 E N 0.234 120.444 120.200 0.017 0.000 2.051 170 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 170 E C 2.353 178.871 176.600 -0.137 0.000 0.991 170 E CA 0.904 57.278 56.400 -0.044 0.000 0.799 170 E CB -0.087 29.601 29.700 -0.020 0.000 0.748 170 E HN 0.199 nan 8.360 nan 0.000 0.449 171 L N 1.318 122.442 121.223 -0.165 0.000 2.013 171 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 171 L C 2.231 178.889 176.870 -0.354 0.000 1.073 171 L CA 2.269 56.957 54.840 -0.253 0.000 0.753 171 L CB -0.830 41.071 42.059 -0.263 0.000 0.890 171 L HN 0.072 nan 8.230 nan 0.000 0.432 172 A N -1.754 120.861 122.820 -0.341 0.000 1.933 172 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 172 A C 2.244 179.631 177.584 -0.328 0.000 1.175 172 A CA 2.265 54.071 52.037 -0.385 0.000 0.628 172 A CB -1.215 17.614 19.000 -0.285 0.000 0.814 172 A HN 0.550 nan 8.150 nan 0.000 0.444 173 T N 0.351 114.731 114.554 -0.290 0.000 2.674 173 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 173 T C 2.265 176.879 174.700 -0.143 0.000 1.039 173 T CA 1.783 63.768 62.100 -0.192 0.000 1.150 173 T CB -0.531 68.252 68.868 -0.142 0.000 0.864 173 T HN 0.608 nan 8.240 nan 0.000 0.427 174 A N 1.099 123.819 122.820 -0.168 0.000 1.902 174 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 174 A C 2.337 179.809 177.584 -0.187 0.000 1.181 174 A CA 1.233 53.183 52.037 -0.145 0.000 0.623 174 A CB -0.878 18.031 19.000 -0.151 0.000 0.818 174 A HN 0.474 nan 8.150 nan 0.000 0.443 175 L N -0.346 120.662 121.223 -0.358 0.000 2.017 175 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 175 L C 2.432 179.235 176.870 -0.112 0.000 1.073 175 L CA 1.315 55.827 54.840 -0.546 0.000 0.745 175 L CB -0.665 40.510 42.059 -1.474 0.000 0.894 175 L HN 0.435 nan 8.230 nan 0.000 0.432 176 N N 0.189 118.864 118.700 -0.041 0.000 2.120 176 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 176 N C 1.977 177.567 175.510 0.134 0.000 1.024 176 N CA 1.280 54.426 53.050 0.160 0.000 0.852 176 N CB -0.180 38.387 38.487 0.133 0.000 1.003 176 N HN 0.317 nan 8.380 nan 0.000 0.424 177 L N 0.933 122.200 121.223 0.073 0.000 2.083 177 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 177 L C 2.652 179.565 176.870 0.071 0.000 1.083 177 L CA 0.798 55.693 54.840 0.091 0.000 0.752 177 L CB -0.376 41.719 42.059 0.061 0.000 0.899 177 L HN 0.209 nan 8.230 nan 0.000 0.433 178 M N 0.307 119.934 119.600 0.045 0.000 2.082 178 M HA -0.263 4.217 4.480 -0.000 0.000 0.258 178 M C 1.959 178.296 176.300 0.062 0.000 1.069 178 M CA 2.084 57.413 55.300 0.048 0.000 1.102 178 M CB -0.206 32.418 32.600 0.040 0.000 1.336 178 M HN 0.236 nan 8.290 nan 0.000 0.404 179 N N 0.741 119.516 118.700 0.125 0.000 2.120 179 N HA -0.207 4.533 4.740 -0.000 0.000 0.188 179 N C 1.535 176.997 175.510 -0.079 0.000 1.024 179 N CA 1.771 54.861 53.050 0.067 0.000 0.852 179 N CB -0.558 38.001 38.487 0.120 0.000 1.003 179 N HN 0.549 nan 8.380 nan 0.000 0.424 180 E N 0.529 120.712 120.200 -0.027 0.000 2.021 180 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 180 E C 2.020 178.446 176.600 -0.291 0.000 1.015 180 E CA 1.286 57.593 56.400 -0.156 0.000 0.824 180 E CB 0.017 29.860 29.700 0.239 0.000 0.762 180 E HN 0.051 nan 8.360 nan 0.000 0.454 181 R N 0.065 120.535 120.500 -0.051 0.000 2.073 181 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 181 R C 2.308 178.578 176.300 -0.050 0.000 1.134 181 R CA 2.378 58.477 56.100 -0.002 0.000 0.952 181 R CB -0.876 29.442 30.300 0.030 0.000 0.850 181 R HN 0.216 nan 8.270 nan 0.000 0.433 182 T N 0.989 115.494 114.554 -0.081 0.000 2.737 182 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 182 T C 1.808 176.401 174.700 -0.178 0.000 1.038 182 T CA 1.417 63.465 62.100 -0.085 0.000 1.144 182 T CB -0.233 68.607 68.868 -0.046 0.000 0.866 182 T HN 0.113 nan 8.240 nan 0.000 0.434 183 L N -0.006 121.037 121.223 -0.300 0.000 2.012 183 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 183 L C 2.456 178.983 176.870 -0.572 0.000 1.073 183 L CA 1.483 55.999 54.840 -0.540 0.000 0.748 183 L CB -0.675 41.102 42.059 -0.470 0.000 0.891 183 L HN 0.206 nan 8.230 nan 0.000 0.431 184 F N -0.068 119.774 119.950 -0.179 0.000 2.163 184 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 184 F C 2.632 178.406 175.800 -0.042 0.000 1.094 184 F CA 0.577 58.541 58.000 -0.061 0.000 1.290 184 F CB -1.503 37.479 39.000 -0.030 0.000 1.017 184 F HN -0.001 nan 8.300 nan 0.000 0.483 185 A N -0.106 122.773 122.820 0.100 0.000 1.883 185 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 185 A C 2.484 180.094 177.584 0.043 0.000 1.186 185 A CA 2.256 54.328 52.037 0.059 0.000 0.624 185 A CB -1.203 17.814 19.000 0.028 0.000 0.822 185 A HN 0.329 nan 8.150 nan 0.000 0.444 186 S N -0.633 115.050 115.700 -0.028 0.000 2.353 186 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 186 S C 1.673 176.353 174.600 0.133 0.000 1.035 186 S CA 1.629 59.825 58.200 -0.006 0.000 1.025 186 S CB -0.673 62.475 63.200 -0.087 0.000 0.902 186 S HN 0.619 nan 8.310 nan 0.000 0.440 187 F N 1.349 121.395 119.950 0.160 0.000 2.216 187 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 187 F C 2.524 178.373 175.800 0.083 0.000 1.085 187 F CA 0.448 58.525 58.000 0.129 0.000 1.326 187 F CB -0.219 38.885 39.000 0.173 0.000 1.027 187 F HN 0.228 nan 8.300 nan 0.000 0.497 188 A N 0.079 123.048 122.820 0.249 0.000 2.208 188 A HA 0.297 4.617 4.320 -0.000 0.000 0.209 188 A C 1.883 179.527 177.584 0.100 0.000 1.161 188 A CA 0.792 52.912 52.037 0.139 0.000 0.782 188 A CB -1.070 17.990 19.000 0.099 0.000 0.816 188 A HN 0.517 nan 8.150 nan 0.000 0.477 189 G N 0.071 108.936 108.800 0.108 0.000 2.249 189 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 189 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 189 G C -0.107 174.826 174.900 0.055 0.000 1.036 189 G CA 0.455 45.601 45.100 0.076 0.000 0.824 189 G HN 0.691 nan 8.290 nan 0.000 0.504 190 E N -0.718 119.515 120.200 0.055 0.000 2.436 190 E HA 0.258 4.608 4.350 -0.000 0.000 0.262 190 E C 0.471 177.090 176.600 0.032 0.000 1.063 190 E CA 0.355 56.779 56.400 0.040 0.000 0.944 190 E CB 0.347 30.071 29.700 0.041 0.000 0.950 190 E HN 0.355 nan 8.360 nan 0.000 0.444 191 Q N 3.040 122.854 119.800 0.025 0.000 2.357 191 Q HA 0.265 4.605 4.340 -0.000 0.000 0.266 191 Q C -2.374 173.636 176.000 0.017 0.000 1.021 191 Q CA -1.651 54.164 55.803 0.020 0.000 0.784 191 Q CB 0.981 29.730 28.738 0.017 0.000 1.243 191 Q HN 0.228 nan 8.270 nan 0.000 0.465 192 P HA 0.500 nan 4.420 nan 0.000 0.282 192 P C -1.311 175.999 177.300 0.017 0.000 1.249 192 P CA -0.438 62.671 63.100 0.015 0.000 0.806 192 P CB 1.501 33.208 31.700 0.011 0.000 0.984 193 S N -0.138 115.573 115.700 0.017 0.000 2.565 193 S HA 0.385 4.855 4.470 -0.000 0.000 0.269 193 S C -0.680 173.928 174.600 0.013 0.000 1.153 193 S CA -0.899 57.310 58.200 0.015 0.000 0.835 193 S CB 0.788 64.002 63.200 0.024 0.000 1.122 193 S HN 0.191 nan 8.310 nan 0.000 0.462 194 V N 2.536 122.454 119.914 0.006 0.000 2.555 194 V HA 0.348 4.468 4.120 -0.000 0.000 0.286 194 V C -2.183 173.926 176.094 0.024 0.000 1.044 194 V CA -1.390 60.914 62.300 0.006 0.000 1.026 194 V CB 0.256 32.075 31.823 -0.007 0.000 0.981 194 V HN 0.776 nan 8.190 nan 0.000 0.480 195 P HA -0.019 nan 4.420 nan 0.000 0.264 195 P C 0.914 178.264 177.300 0.084 0.000 1.183 195 P CA 0.306 63.438 63.100 0.054 0.000 0.763 195 P CB 0.532 32.257 31.700 0.042 0.000 0.807 196 E N 3.633 123.917 120.200 0.140 0.000 2.114 196 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 196 E C 1.570 178.318 176.600 0.247 0.000 1.008 196 E CA 1.628 58.179 56.400 0.253 0.000 0.810 196 E CB -0.329 29.564 29.700 0.323 0.000 0.739 196 E HN 0.512 nan 8.360 nan 0.000 0.456 197 A N 0.157 123.071 122.820 0.157 0.000 2.209 197 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 197 A C 1.755 179.357 177.584 0.030 0.000 1.158 197 A CA 0.618 52.720 52.037 0.108 0.000 0.742 197 A CB -0.024 19.025 19.000 0.081 0.000 0.790 197 A HN 0.080 nan 8.150 nan 0.000 0.472 198 R N -1.834 118.673 120.500 0.011 0.000 2.419 198 R HA 0.169 4.509 4.340 -0.000 0.000 0.235 198 R C 1.631 177.889 176.300 -0.070 0.000 0.899 198 R CA 0.575 56.657 56.100 -0.030 0.000 1.048 198 R CB -0.839 29.453 30.300 -0.014 0.000 1.182 198 R HN 0.343 nan 8.270 nan 0.000 0.544 199 V N 1.426 121.292 119.914 -0.080 0.000 2.343 199 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 199 V C 2.197 178.161 176.094 -0.217 0.000 1.051 199 V CA 1.531 63.763 62.300 -0.114 0.000 1.036 199 V CB -0.244 31.549 31.823 -0.050 0.000 0.654 199 V HN 0.224 nan 8.190 nan 0.000 0.451 200 L N -0.391 120.581 121.223 -0.418 0.000 1.994 200 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 200 L C 2.410 179.155 176.870 -0.209 0.000 1.071 200 L CA 2.477 57.060 54.840 -0.428 0.000 0.745 200 L CB -0.636 41.060 42.059 -0.605 0.000 0.892 200 L HN 0.388 nan 8.230 nan 0.000 0.431 201 D N -0.799 119.508 120.400 -0.154 0.000 2.123 201 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 201 D C 2.048 178.337 176.300 -0.018 0.000 0.992 201 D CA 1.708 55.668 54.000 -0.066 0.000 0.833 201 D CB -0.202 40.566 40.800 -0.054 0.000 0.954 201 D HN 0.329 nan 8.370 nan 0.000 0.455 202 T N 0.969 115.502 114.554 -0.035 0.000 2.674 202 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 202 T C 2.247 176.984 174.700 0.062 0.000 1.039 202 T CA 0.722 62.826 62.100 0.007 0.000 1.150 202 T CB -0.410 68.450 68.868 -0.014 0.000 0.864 202 T HN 0.121 nan 8.240 nan 0.000 0.427 203 L N 0.744 121.976 121.223 0.015 0.000 2.046 203 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 203 L C 2.732 179.648 176.870 0.076 0.000 1.077 203 L CA 0.920 55.793 54.840 0.056 0.000 0.747 203 L CB -0.829 41.195 42.059 -0.058 0.000 0.896 203 L HN 0.136 nan 8.230 nan 0.000 0.432 204 V N -0.497 119.411 119.914 -0.010 0.000 2.332 204 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 204 V C 2.564 178.736 176.094 0.129 0.000 1.055 204 V CA 2.122 64.439 62.300 0.028 0.000 1.038 204 V CB -0.908 30.922 31.823 0.011 0.000 0.651 204 V HN 0.572 nan 8.190 nan 0.000 0.450 205 H N 0.094 119.196 119.070 0.053 0.000 2.319 205 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 205 H C 2.275 177.648 175.328 0.075 0.000 1.092 205 H CA 2.419 58.501 56.048 0.057 0.000 1.302 205 H CB -0.021 29.759 29.762 0.029 0.000 1.373 205 H HN 0.400 nan 8.280 nan 0.000 0.497 206 I N -0.508 120.130 120.570 0.114 0.000 2.315 206 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 206 I C 2.276 178.389 176.117 -0.007 0.000 1.117 206 I CA 0.924 62.251 61.300 0.045 0.000 1.404 206 I CB -0.389 37.686 38.000 0.126 0.000 1.071 206 I HN 0.254 nan 8.210 nan 0.000 0.419 207 W N 0.313 121.502 121.300 -0.184 0.000 2.378 207 W HA -0.126 4.534 4.660 -0.000 0.000 0.313 207 W C 2.605 178.925 176.519 -0.331 0.000 1.197 207 W CA 1.003 58.166 57.345 -0.303 0.000 1.304 207 W CB -1.122 28.138 29.460 -0.333 0.000 1.148 207 W HN -0.155 nan 8.180 nan 0.000 0.494 208 V N 0.455 120.395 119.914 0.044 0.000 2.295 208 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 208 V C 2.466 178.601 176.094 0.069 0.000 1.049 208 V CA 2.683 65.060 62.300 0.129 0.000 1.024 208 V CB -1.681 30.243 31.823 0.169 0.000 0.648 208 V HN 0.373 nan 8.190 nan 0.000 0.447 209 T N -0.860 113.623 114.554 -0.119 0.000 2.788 209 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 209 T C 1.969 176.595 174.700 -0.123 0.000 1.044 209 T CA 1.779 63.793 62.100 -0.143 0.000 1.139 209 T CB -0.604 68.083 68.868 -0.302 0.000 0.867 209 T HN 0.612 nan 8.240 nan 0.000 0.454 210 S N 1.212 116.803 115.700 -0.182 0.000 2.436 210 S HA 0.128 4.598 4.470 -0.000 0.000 0.228 210 S C 2.057 176.493 174.600 -0.272 0.000 1.014 210 S CA 0.388 58.459 58.200 -0.215 0.000 0.950 210 S CB -0.733 62.310 63.200 -0.261 0.000 0.784 210 S HN 0.567 nan 8.310 nan 0.000 0.504 211 I N -0.602 119.755 120.570 -0.355 0.000 2.480 211 I HA 0.029 4.199 4.170 -0.000 0.000 0.251 211 I C 1.660 177.441 176.117 -0.560 0.000 1.124 211 I CA 1.002 61.978 61.300 -0.541 0.000 1.444 211 I CB -0.104 37.416 38.000 -0.800 0.000 1.098 211 I HN 0.253 nan 8.210 nan 0.000 0.428 212 Y N 0.477 120.733 120.300 -0.072 0.000 2.458 212 Y HA 0.324 4.874 4.550 -0.000 0.000 0.254 212 Y C 1.623 177.502 175.900 -0.035 0.000 1.120 212 Y CA -0.463 57.622 58.100 -0.025 0.000 1.282 212 Y CB -0.042 38.424 38.460 0.010 0.000 1.109 212 Y HN -0.044 nan 8.280 nan 0.000 0.526 213 G N 0.517 109.335 108.800 0.030 0.000 2.364 213 G HA2 0.114 4.074 3.960 -0.000 0.000 0.267 213 G HA3 0.114 4.074 3.960 -0.000 0.000 0.267 213 G C 0.506 175.400 174.900 -0.010 0.000 1.233 213 G CA -0.156 44.949 45.100 0.009 0.000 0.885 213 G HN 0.211 nan 8.290 nan 0.000 0.490 214 E N 1.830 122.033 120.200 0.005 0.000 2.112 214 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 214 E C 0.847 177.440 176.600 -0.013 0.000 0.979 214 E CA 0.872 57.270 56.400 -0.004 0.000 0.814 214 E CB 0.170 29.874 29.700 0.007 0.000 0.762 214 E HN 0.541 nan 8.360 nan 0.000 0.460 215 N N 0.000 118.694 118.700 -0.010 0.000 1.763 215 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 215 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 215 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 215 N HN 0.000 nan 8.380 nan 0.000 0.667