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 1mxs_1_A DATA FIRST_RESID 11 DATA SEQUENCE LSMADKAARI DAICEKARIL PVITIAREED ILPLADALAA GGIRTLEVTL DATA SEQUENCE RSQHGLKAIQ VLREQRPELC VGAGTVLDRS MFAAVEAAGA QFVVTPGITE DATA SEQUENCE DILEAGVDSE IPLLPGISTP SEIMMGYALG YRRFKLFPAE ISGGVAAIKA DATA SEQUENCE FGGPFGDIRF CPTGGVNPAN VRNYMALPNV MCVGTTWMLD SSWIKNGDWA DATA SEQUENCE RIEACSAEAI ALLDAN 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.841 176.870 -0.048 0.000 1.165 11 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 11 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 12 S N 0.778 116.445 115.700 -0.054 0.000 2.584 12 S HA 0.306 4.776 4.470 0.000 0.000 0.273 12 S C 1.433 175.972 174.600 -0.102 0.000 1.311 12 S CA -0.417 57.740 58.200 -0.071 0.000 1.034 12 S CB 0.827 63.991 63.200 -0.061 0.000 0.939 12 S HN 0.257 nan 8.310 nan 0.000 0.513 13 M N 3.869 123.389 119.600 -0.133 0.000 2.080 13 M HA -0.089 4.391 4.480 0.000 0.000 0.260 13 M C 2.411 178.603 176.300 -0.180 0.000 1.068 13 M CA 2.135 57.316 55.300 -0.199 0.000 1.109 13 M CB -2.179 30.275 32.600 -0.244 0.000 1.342 13 M HN 0.900 nan 8.290 nan 0.000 0.405 14 A N -0.055 122.683 122.820 -0.137 0.000 2.019 14 A HA -0.172 4.148 4.320 0.000 0.000 0.219 14 A C 1.838 179.365 177.584 -0.094 0.000 1.164 14 A CA 1.763 53.733 52.037 -0.113 0.000 0.644 14 A CB -0.606 18.343 19.000 -0.085 0.000 0.805 14 A HN 0.443 nan 8.150 nan 0.000 0.449 15 D N -0.132 120.216 120.400 -0.086 0.000 2.123 15 D HA -0.073 4.567 4.640 0.000 0.000 0.200 15 D C 1.880 178.137 176.300 -0.071 0.000 0.976 15 D CA 1.216 55.175 54.000 -0.067 0.000 0.831 15 D CB -0.243 40.525 40.800 -0.053 0.000 0.974 15 D HN 0.481 nan 8.370 nan 0.000 0.469 16 K N 0.932 121.279 120.400 -0.088 0.000 2.097 16 K HA -0.017 4.303 4.320 0.000 0.000 0.206 16 K C 2.134 178.676 176.600 -0.097 0.000 1.049 16 K CA 0.989 57.227 56.287 -0.082 0.000 0.933 16 K CB -0.017 32.423 32.500 -0.099 0.000 0.717 16 K HN -0.004 nan 8.250 nan 0.000 0.442 17 A N 1.692 124.435 122.820 -0.128 0.000 1.883 17 A HA -0.156 4.164 4.320 0.000 0.000 0.217 17 A C 2.400 179.929 177.584 -0.092 0.000 1.186 17 A CA 1.973 53.934 52.037 -0.128 0.000 0.624 17 A CB -0.736 18.180 19.000 -0.140 0.000 0.822 17 A HN 0.334 nan 8.150 nan 0.000 0.444 18 A N -0.708 122.066 122.820 -0.077 0.000 1.898 18 A HA -0.111 4.209 4.320 0.000 0.000 0.216 18 A C 2.262 179.811 177.584 -0.059 0.000 1.181 18 A CA 1.585 53.586 52.037 -0.060 0.000 0.620 18 A CB -0.485 18.486 19.000 -0.049 0.000 0.819 18 A HN 0.529 nan 8.150 nan 0.000 0.442 19 R N -0.842 119.623 120.500 -0.059 0.000 2.070 19 R HA -0.143 4.197 4.340 0.000 0.000 0.233 19 R C 1.970 178.221 176.300 -0.082 0.000 1.137 19 R CA 1.841 57.907 56.100 -0.056 0.000 0.945 19 R CB -0.429 29.847 30.300 -0.039 0.000 0.845 19 R HN 0.451 nan 8.270 nan 0.000 0.430 20 I N 1.410 121.927 120.570 -0.088 0.000 2.454 20 I HA -0.222 3.948 4.170 0.000 0.000 0.254 20 I C 1.473 177.511 176.117 -0.132 0.000 1.156 20 I CA 1.651 62.874 61.300 -0.128 0.000 1.433 20 I CB -0.311 37.635 38.000 -0.091 0.000 1.082 20 I HN 0.207 nan 8.210 nan 0.000 0.432 21 D N -0.049 120.294 120.400 -0.095 0.000 2.149 21 D HA -0.080 4.560 4.640 0.000 0.000 0.201 21 D C 2.244 178.501 176.300 -0.072 0.000 0.972 21 D CA 1.254 55.209 54.000 -0.075 0.000 0.835 21 D CB -0.004 40.763 40.800 -0.056 0.000 0.966 21 D HN 0.375 nan 8.370 nan 0.000 0.476 22 A N 0.267 123.043 122.820 -0.073 0.000 1.902 22 A HA -0.111 4.209 4.320 0.000 0.000 0.217 22 A C 2.337 179.869 177.584 -0.087 0.000 1.181 22 A CA 1.135 53.134 52.037 -0.064 0.000 0.623 22 A CB -0.801 18.166 19.000 -0.054 0.000 0.818 22 A HN 0.358 nan 8.150 nan 0.000 0.443 23 I N -0.747 119.741 120.570 -0.136 0.000 2.226 23 I HA -0.311 3.859 4.170 0.000 0.000 0.245 23 I C 2.409 178.407 176.117 -0.200 0.000 1.100 23 I CA 1.125 62.303 61.300 -0.203 0.000 1.374 23 I CB -0.509 37.268 38.000 -0.372 0.000 1.057 23 I HN 0.364 nan 8.210 nan 0.000 0.413 24 C N 0.574 119.767 119.300 -0.178 0.000 2.467 24 C HA -0.056 4.404 4.460 0.000 0.000 0.279 24 C C 2.663 177.619 174.990 -0.057 0.000 1.347 24 C CA 0.475 59.420 59.018 -0.122 0.000 1.748 24 C CB -0.860 26.824 27.740 -0.093 0.000 1.977 24 C HN 0.474 nan 8.230 nan 0.000 0.501 25 E N 0.943 121.115 120.200 -0.046 0.000 2.107 25 E HA -0.150 4.200 4.350 0.000 0.000 0.191 25 E C 2.008 178.599 176.600 -0.015 0.000 0.982 25 E CA 0.878 57.269 56.400 -0.016 0.000 0.809 25 E CB -0.171 29.522 29.700 -0.011 0.000 0.756 25 E HN 0.649 nan 8.360 nan 0.000 0.459 26 K N 0.583 120.964 120.400 -0.031 0.000 2.217 26 K HA -0.001 4.319 4.320 0.000 0.000 0.202 26 K C 2.050 178.639 176.600 -0.019 0.000 1.051 26 K CA 0.797 57.070 56.287 -0.022 0.000 0.952 26 K CB 0.074 32.556 32.500 -0.030 0.000 0.736 26 K HN 0.008 nan 8.250 nan 0.000 0.453 27 A N 1.219 124.019 122.820 -0.032 0.000 1.874 27 A HA -0.084 4.236 4.320 0.000 0.000 0.214 27 A C 1.154 178.739 177.584 0.001 0.000 1.189 27 A CA 1.428 53.451 52.037 -0.023 0.000 0.615 27 A CB -0.132 18.840 19.000 -0.047 0.000 0.830 27 A HN 0.322 nan 8.150 nan 0.000 0.443 28 R N -2.754 117.752 120.500 0.010 0.000 2.248 28 R HA -0.197 4.143 4.340 0.000 0.000 0.154 28 R C -0.420 175.915 176.300 0.057 0.000 0.881 28 R CA 1.869 57.993 56.100 0.040 0.000 1.877 28 R CB -1.700 28.628 30.300 0.047 0.000 0.832 28 R HN 0.489 nan 8.270 nan 0.000 0.665 29 I N 1.120 121.713 120.570 0.038 0.000 2.468 29 I HA 0.260 4.430 4.170 0.000 0.000 0.285 29 I C -1.086 175.027 176.117 -0.008 0.000 1.039 29 I CA -0.881 60.439 61.300 0.033 0.000 1.074 29 I CB 2.043 40.051 38.000 0.013 0.000 1.228 29 I HN -0.063 nan 8.210 nan 0.000 0.436 30 L N 10.039 131.264 121.223 0.004 0.000 2.264 30 L HA 0.525 4.865 4.340 0.000 0.000 0.287 30 L C -2.271 174.586 176.870 -0.022 0.000 1.039 30 L CA -1.903 52.943 54.840 0.010 0.000 0.829 30 L CB 0.698 42.783 42.059 0.042 0.000 1.211 30 L HN 0.264 nan 8.230 nan 0.000 0.427 31 P HA 0.085 nan 4.420 nan 0.000 0.282 31 P C -0.760 176.516 177.300 -0.040 0.000 1.262 31 P CA -0.203 62.845 63.100 -0.085 0.000 0.773 31 P CB 1.268 32.909 31.700 -0.098 0.000 0.879 32 V N 6.225 126.113 119.914 -0.043 0.000 2.322 32 V HA 0.176 4.296 4.120 0.000 0.000 0.258 32 V C 0.863 176.937 176.094 -0.034 0.000 1.074 32 V CA -0.258 62.020 62.300 -0.036 0.000 0.909 32 V CB -0.486 31.313 31.823 -0.041 0.000 1.090 32 V HN 0.410 nan 8.190 nan 0.000 0.486 33 I N 3.736 124.287 120.570 -0.032 0.000 2.440 33 I HA 0.405 4.575 4.170 0.000 0.000 0.294 33 I C 0.403 176.510 176.117 -0.017 0.000 0.995 33 I CA 0.122 61.410 61.300 -0.019 0.000 1.306 33 I CB 1.508 39.499 38.000 -0.015 0.000 1.407 33 I HN 0.408 nan 8.210 nan 0.000 0.501 34 T N 6.430 120.984 114.554 0.000 0.000 2.930 34 T HA 0.413 4.763 4.350 0.000 0.000 0.313 34 T C -0.164 174.556 174.700 0.034 0.000 1.019 34 T CA -0.391 61.715 62.100 0.010 0.000 1.004 34 T CB 0.610 69.483 68.868 0.008 0.000 0.987 34 T HN 0.169 nan 8.240 nan 0.000 0.456 35 I N 3.147 123.745 120.570 0.048 0.000 2.379 35 I HA 0.282 4.452 4.170 0.000 0.000 0.290 35 I C 1.292 177.485 176.117 0.127 0.000 1.063 35 I CA -0.266 61.075 61.300 0.068 0.000 1.351 35 I CB 0.427 38.465 38.000 0.063 0.000 1.410 35 I HN 0.733 nan 8.210 nan 0.000 0.505 36 A N 7.831 130.709 122.820 0.097 0.000 2.044 36 A HA 0.200 4.520 4.320 0.000 0.000 0.213 36 A C 1.044 178.677 177.584 0.082 0.000 1.169 36 A CA 0.389 52.508 52.037 0.137 0.000 0.724 36 A CB 0.352 19.401 19.000 0.081 0.000 0.840 36 A HN 0.661 nan 8.150 nan 0.000 0.463 37 R N -0.544 119.916 120.500 -0.067 0.000 2.628 37 R HA 0.368 4.708 4.340 0.000 0.000 0.288 37 R C -0.067 176.053 176.300 -0.299 0.000 0.980 37 R CA -0.538 55.434 56.100 -0.213 0.000 0.891 37 R CB 1.369 31.634 30.300 -0.059 0.000 1.188 37 R HN 0.168 nan 8.270 nan 0.000 0.450 38 E N 1.597 121.534 120.200 -0.439 0.000 2.038 38 E HA -0.273 4.077 4.350 0.000 0.000 0.195 38 E C 0.958 177.481 176.600 -0.128 0.000 1.000 38 E CA 1.910 58.141 56.400 -0.282 0.000 0.803 38 E CB -0.148 29.424 29.700 -0.213 0.000 0.750 38 E HN 0.710 nan 8.360 nan 0.000 0.448 39 E N 0.872 121.021 120.200 -0.085 0.000 2.501 39 E HA -0.167 4.183 4.350 0.000 0.000 0.203 39 E C 0.433 177.026 176.600 -0.012 0.000 1.072 39 E CA 1.126 57.504 56.400 -0.036 0.000 0.885 39 E CB -0.094 29.606 29.700 0.001 0.000 0.813 39 E HN 0.203 nan 8.360 nan 0.000 0.556 40 D N 0.213 120.610 120.400 -0.005 0.000 2.367 40 D HA 0.052 4.692 4.640 0.000 0.000 0.207 40 D C 1.645 177.932 176.300 -0.022 0.000 1.034 40 D CA -0.022 54.007 54.000 0.047 0.000 0.861 40 D CB 0.171 41.032 40.800 0.102 0.000 0.943 40 D HN 0.151 nan 8.370 nan 0.000 0.515 41 I N 1.066 121.605 120.570 -0.052 0.000 2.039 41 I HA -0.275 3.895 4.170 0.000 0.000 0.233 41 I C 2.499 178.561 176.117 -0.091 0.000 1.040 41 I CA 1.199 62.464 61.300 -0.059 0.000 1.308 41 I CB -1.257 36.708 38.000 -0.058 0.000 1.035 41 I HN 0.052 nan 8.210 nan 0.000 0.392 42 L N 0.897 122.048 121.223 -0.120 0.000 1.989 42 L HA -0.152 4.188 4.340 0.000 0.000 0.211 42 L C 0.045 176.771 176.870 -0.240 0.000 1.071 42 L CA 1.657 56.406 54.840 -0.153 0.000 0.749 42 L CB -2.491 39.480 42.059 -0.146 0.000 0.890 42 L HN 0.219 nan 8.230 nan 0.000 0.431 43 P HA -0.226 nan 4.420 nan 0.000 0.216 43 P C 1.876 178.838 177.300 -0.563 0.000 1.153 43 P CA 1.496 64.165 63.100 -0.719 0.000 0.858 43 P CB -0.024 30.881 31.700 -1.326 0.000 0.789 44 L N 0.214 121.268 121.223 -0.282 0.000 2.017 44 L HA -0.057 4.283 4.340 0.000 0.000 0.208 44 L C 2.577 179.413 176.870 -0.056 0.000 1.073 44 L CA 2.210 57.024 54.840 -0.043 0.000 0.745 44 L CB -1.631 40.459 42.059 0.052 0.000 0.894 44 L HN -0.077 nan 8.230 nan 0.000 0.432 45 A N -0.817 121.952 122.820 -0.085 0.000 1.902 45 A HA -0.212 4.108 4.320 0.000 0.000 0.217 45 A C 1.974 179.514 177.584 -0.073 0.000 1.181 45 A CA 1.907 53.904 52.037 -0.065 0.000 0.623 45 A CB -0.817 18.143 19.000 -0.067 0.000 0.818 45 A HN 0.556 nan 8.150 nan 0.000 0.443 46 D N -0.007 120.323 120.400 -0.116 0.000 2.149 46 D HA 0.022 4.662 4.640 0.000 0.000 0.201 46 D C 2.226 178.482 176.300 -0.073 0.000 0.972 46 D CA 1.323 55.261 54.000 -0.104 0.000 0.835 46 D CB -0.424 40.289 40.800 -0.145 0.000 0.966 46 D HN 0.421 nan 8.370 nan 0.000 0.476 47 A N 0.921 123.699 122.820 -0.071 0.000 1.858 47 A HA -0.131 4.189 4.320 0.000 0.000 0.216 47 A C 2.386 179.974 177.584 0.007 0.000 1.190 47 A CA 0.974 53.010 52.037 -0.002 0.000 0.617 47 A CB -0.869 18.180 19.000 0.081 0.000 0.827 47 A HN 0.177 nan 8.150 nan 0.000 0.443 48 L N -0.715 120.510 121.223 0.003 0.000 1.989 48 L HA -0.229 4.111 4.340 0.000 0.000 0.211 48 L C 3.155 180.019 176.870 -0.011 0.000 1.071 48 L CA 1.248 56.086 54.840 -0.004 0.000 0.749 48 L CB -0.719 41.333 42.059 -0.011 0.000 0.890 48 L HN 0.446 nan 8.230 nan 0.000 0.431 49 A N 0.108 122.917 122.820 -0.019 0.000 1.917 49 A HA -0.276 4.044 4.320 0.000 0.000 0.219 49 A C 2.497 180.073 177.584 -0.013 0.000 1.182 49 A CA 2.159 54.185 52.037 -0.018 0.000 0.633 49 A CB -0.852 18.132 19.000 -0.026 0.000 0.819 49 A HN 0.458 nan 8.150 nan 0.000 0.448 50 A N -0.842 121.969 122.820 -0.015 0.000 1.969 50 A HA 0.167 4.487 4.320 0.000 0.000 0.218 50 A C 2.269 179.852 177.584 -0.001 0.000 1.169 50 A CA 1.709 53.741 52.037 -0.010 0.000 0.635 50 A CB -1.140 17.853 19.000 -0.011 0.000 0.810 50 A HN 0.838 nan 8.150 nan 0.000 0.445 51 G N -2.044 106.757 108.800 0.001 0.000 2.744 51 G HA2 0.333 4.293 3.960 0.000 0.000 0.211 51 G HA3 0.333 4.293 3.960 0.000 0.000 0.211 51 G C 1.112 176.018 174.900 0.010 0.000 1.143 51 G CA 0.655 45.760 45.100 0.008 0.000 0.788 51 G HN 1.659 nan 8.290 nan 0.000 0.534 52 G N -0.425 108.377 108.800 0.004 0.000 2.184 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 52 G C 0.264 175.165 174.900 0.002 0.000 0.995 52 G CA -0.108 44.995 45.100 0.006 0.000 0.651 52 G HN 0.407 nan 8.290 nan 0.000 0.511 53 I N 1.107 121.673 120.570 -0.006 0.000 2.287 53 I HA 0.379 4.549 4.170 0.000 0.000 0.290 53 I C 1.312 177.424 176.117 -0.008 0.000 1.069 53 I CA -0.592 60.701 61.300 -0.012 0.000 1.237 53 I CB 1.156 39.138 38.000 -0.030 0.000 1.418 53 I HN -0.026 nan 8.210 nan 0.000 0.481 54 R N 2.174 122.672 120.500 -0.002 0.000 2.362 54 R HA 0.158 4.498 4.340 0.000 0.000 0.227 54 R C -0.041 176.268 176.300 0.016 0.000 0.905 54 R CA 0.373 56.475 56.100 0.002 0.000 1.067 54 R CB 0.410 30.710 30.300 0.000 0.000 1.078 54 R HN 0.374 nan 8.270 nan 0.000 0.516 55 T N 1.126 115.693 114.554 0.022 0.000 2.770 55 T HA 0.530 4.880 4.350 0.000 0.000 0.283 55 T C -0.568 174.179 174.700 0.078 0.000 0.988 55 T CA -0.517 61.618 62.100 0.060 0.000 0.957 55 T CB 1.209 70.093 68.868 0.026 0.000 0.930 55 T HN -0.050 nan 8.240 nan 0.000 0.443 56 L N 2.327 123.614 121.223 0.107 0.000 2.333 56 L HA 0.631 4.971 4.340 0.000 0.000 0.269 56 L C 0.264 177.184 176.870 0.083 0.000 1.010 56 L CA -0.935 53.945 54.840 0.066 0.000 0.818 56 L CB 1.984 44.051 42.059 0.014 0.000 1.306 56 L HN 0.518 nan 8.230 nan 0.000 0.430 57 E N 1.920 122.139 120.200 0.032 0.000 2.207 57 E HA 0.345 4.695 4.350 0.000 0.000 0.250 57 E C -1.604 174.951 176.600 -0.076 0.000 0.890 57 E CA -0.526 55.855 56.400 -0.032 0.000 0.749 57 E CB 1.868 31.585 29.700 0.029 0.000 1.193 57 E HN 0.341 nan 8.360 nan 0.000 0.423 58 V N 4.277 124.118 119.914 -0.122 0.000 2.406 58 V HA 0.155 4.275 4.120 0.000 0.000 0.272 58 V C 0.812 176.841 176.094 -0.108 0.000 1.043 58 V CA -0.445 61.799 62.300 -0.094 0.000 0.915 58 V CB 0.926 32.696 31.823 -0.090 0.000 0.988 58 V HN 0.731 nan 8.190 nan 0.000 0.466 59 T N 2.967 117.473 114.554 -0.079 0.000 2.913 59 T HA 0.480 4.830 4.350 0.000 0.000 0.287 59 T C 0.469 175.128 174.700 -0.068 0.000 1.008 59 T CA -0.612 61.439 62.100 -0.082 0.000 1.067 59 T CB 0.952 69.779 68.868 -0.069 0.000 0.996 59 T HN 0.385 nan 8.240 nan 0.000 0.513 60 L N 1.606 122.785 121.223 -0.073 0.000 2.688 60 L HA 0.237 4.577 4.340 0.000 0.000 0.234 60 L C 2.341 179.182 176.870 -0.047 0.000 1.192 60 L CA -0.190 54.614 54.840 -0.060 0.000 0.984 60 L CB -0.316 41.704 42.059 -0.065 0.000 1.232 60 L HN 0.701 nan 8.230 nan 0.000 0.465 61 R N -0.265 120.211 120.500 -0.040 0.000 2.316 61 R HA -0.013 4.327 4.340 0.000 0.000 0.202 61 R C 0.638 176.923 176.300 -0.025 0.000 1.029 61 R CA 0.446 56.528 56.100 -0.029 0.000 1.018 61 R CB -0.063 30.223 30.300 -0.024 0.000 0.888 61 R HN 0.375 nan 8.270 nan 0.000 0.471 62 S N -1.772 113.909 115.700 -0.031 0.000 2.618 62 S HA 0.182 4.652 4.470 0.000 0.000 0.277 62 S C 0.497 175.038 174.600 -0.098 0.000 1.138 62 S CA -1.055 57.116 58.200 -0.047 0.000 0.844 62 S CB 2.097 65.299 63.200 0.004 0.000 1.127 62 S HN -0.002 nan 8.310 nan 0.000 0.474 63 Q N 0.104 119.780 119.800 -0.206 0.000 2.135 63 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 63 Q C 0.994 176.846 176.000 -0.246 0.000 0.981 63 Q CA 1.655 57.296 55.803 -0.270 0.000 0.856 63 Q CB -0.448 28.044 28.738 -0.410 0.000 0.902 63 Q HN 0.722 nan 8.270 nan 0.000 0.425 64 H N -0.286 118.775 119.070 -0.015 0.000 2.567 64 H HA 0.041 4.597 4.556 0.000 0.000 0.276 64 H C 1.892 177.204 175.328 -0.027 0.000 1.016 64 H CA 0.821 56.859 56.048 -0.017 0.000 1.186 64 H CB -0.438 29.318 29.762 -0.010 0.000 1.351 64 H HN 0.397 nan 8.280 nan 0.000 0.605 65 G N 1.323 110.140 108.800 0.028 0.000 2.511 65 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 65 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 65 G C 1.833 176.721 174.900 -0.020 0.000 1.218 65 G CA 0.507 45.603 45.100 -0.007 0.000 0.788 65 G HN 0.316 nan 8.290 nan 0.000 0.560 66 L N 0.333 121.539 121.223 -0.028 0.000 2.017 66 L HA -0.085 4.255 4.340 0.000 0.000 0.208 66 L C 2.879 179.738 176.870 -0.017 0.000 1.073 66 L CA 1.679 56.499 54.840 -0.033 0.000 0.745 66 L CB -0.370 41.669 42.059 -0.032 0.000 0.894 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 K N 0.441 120.845 120.400 0.008 0.000 2.063 67 K HA -0.242 4.078 4.320 0.000 0.000 0.208 67 K C 2.071 178.673 176.600 0.003 0.000 1.048 67 K CA 1.554 57.851 56.287 0.017 0.000 0.928 67 K CB -0.093 32.440 32.500 0.055 0.000 0.713 67 K HN 0.300 nan 8.250 nan 0.000 0.442 68 A N 1.577 124.402 122.820 0.008 0.000 1.883 68 A HA -0.156 4.164 4.320 0.000 0.000 0.217 68 A C 2.137 179.702 177.584 -0.032 0.000 1.186 68 A CA 1.625 53.655 52.037 -0.011 0.000 0.624 68 A CB -0.583 18.415 19.000 -0.004 0.000 0.822 68 A HN 0.362 nan 8.150 nan 0.000 0.444 69 I N -0.488 120.056 120.570 -0.044 0.000 2.264 69 I HA -0.339 3.831 4.170 0.000 0.000 0.248 69 I C 2.833 178.921 176.117 -0.049 0.000 1.111 69 I CA 1.609 62.871 61.300 -0.063 0.000 1.382 69 I CB -0.428 37.520 38.000 -0.087 0.000 1.060 69 I HN 0.472 nan 8.210 nan 0.000 0.418 70 Q N 0.036 119.813 119.800 -0.038 0.000 2.016 70 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 70 Q C 2.482 178.466 176.000 -0.028 0.000 0.978 70 Q CA 1.546 57.331 55.803 -0.030 0.000 0.833 70 Q CB -0.243 28.482 28.738 -0.022 0.000 0.895 70 Q HN 0.349 nan 8.270 nan 0.000 0.427 71 V N 1.510 121.408 119.914 -0.027 0.000 2.287 71 V HA -0.282 3.838 4.120 0.000 0.000 0.248 71 V C 2.259 178.333 176.094 -0.033 0.000 1.053 71 V CA 1.693 63.975 62.300 -0.029 0.000 1.027 71 V CB -0.575 31.229 31.823 -0.031 0.000 0.646 71 V HN 0.348 nan 8.190 nan 0.000 0.447 72 L N -0.729 120.472 121.223 -0.036 0.000 2.131 72 L HA -0.120 4.220 4.340 0.000 0.000 0.210 72 L C 2.710 179.561 176.870 -0.031 0.000 1.092 72 L CA 1.159 55.977 54.840 -0.036 0.000 0.759 72 L CB -0.508 41.527 42.059 -0.039 0.000 0.903 72 L HN 0.227 nan 8.230 nan 0.000 0.435 73 R N 0.429 120.911 120.500 -0.031 0.000 2.193 73 R HA -0.091 4.249 4.340 0.000 0.000 0.213 73 R C 1.892 178.179 176.300 -0.021 0.000 1.055 73 R CA 1.029 57.114 56.100 -0.025 0.000 0.995 73 R CB -0.132 30.151 30.300 -0.028 0.000 0.893 73 R HN 0.651 nan 8.270 nan 0.000 0.459 74 E N -0.560 119.626 120.200 -0.023 0.000 2.251 74 E HA -0.033 4.317 4.350 0.000 0.000 0.194 74 E C 1.329 177.916 176.600 -0.022 0.000 0.964 74 E CA 0.183 56.571 56.400 -0.020 0.000 0.868 74 E CB 0.062 29.750 29.700 -0.020 0.000 0.828 74 E HN 0.194 nan 8.360 nan 0.000 0.481 75 Q N -0.385 119.398 119.800 -0.027 0.000 2.378 75 Q HA 0.227 4.567 4.340 0.000 0.000 0.216 75 Q C 0.506 176.487 176.000 -0.032 0.000 0.892 75 Q CA 0.003 55.788 55.803 -0.030 0.000 0.931 75 Q CB 0.918 29.634 28.738 -0.037 0.000 1.086 75 Q HN -0.046 nan 8.270 nan 0.000 0.528 76 R N 0.964 121.446 120.500 -0.030 0.000 2.881 76 R HA 0.180 4.520 4.340 0.000 0.000 0.331 76 R C -2.138 174.151 176.300 -0.020 0.000 1.207 76 R CA -1.534 54.549 56.100 -0.028 0.000 1.265 76 R CB 0.502 30.781 30.300 -0.034 0.000 1.351 76 R HN 0.130 nan 8.270 nan 0.000 0.613 77 P HA -0.189 nan 4.420 nan 0.000 0.223 77 P C 0.876 178.173 177.300 -0.006 0.000 1.144 77 P CA 1.159 64.253 63.100 -0.010 0.000 0.783 77 P CB 0.404 32.098 31.700 -0.011 0.000 0.771 78 E N 0.269 120.464 120.200 -0.009 0.000 2.285 78 E HA -0.055 4.295 4.350 0.000 0.000 0.194 78 E C 0.812 177.411 176.600 -0.002 0.000 0.997 78 E CA 0.277 56.674 56.400 -0.006 0.000 0.845 78 E CB -0.717 28.977 29.700 -0.010 0.000 0.782 78 E HN 0.322 nan 8.360 nan 0.000 0.491 79 L N 0.975 122.198 121.223 -0.001 0.000 2.375 79 L HA 0.226 4.566 4.340 0.000 0.000 0.271 79 L C 0.058 176.943 176.870 0.026 0.000 1.107 79 L CA -0.895 53.949 54.840 0.008 0.000 0.806 79 L CB 1.536 43.595 42.059 -0.000 0.000 1.146 79 L HN 0.046 nan 8.230 nan 0.000 0.447 80 C N 4.091 123.420 119.300 0.049 0.000 2.225 80 C HA 0.552 5.012 4.460 0.000 0.000 0.328 80 C C 0.096 175.182 174.990 0.159 0.000 1.187 80 C CA -0.465 58.613 59.018 0.099 0.000 1.665 80 C CB -0.415 27.381 27.740 0.093 0.000 2.253 80 C HN 0.503 nan 8.230 nan 0.000 0.497 81 V N 6.858 126.835 119.914 0.106 0.000 2.398 81 V HA 0.769 4.889 4.120 0.000 0.000 0.286 81 V C 0.868 176.853 176.094 -0.182 0.000 1.026 81 V CA 0.041 62.349 62.300 0.013 0.000 0.868 81 V CB 1.322 33.119 31.823 -0.043 0.000 0.982 81 V HN 1.053 nan 8.190 nan 0.000 0.443 82 G N 2.706 111.169 108.800 -0.562 0.000 2.568 82 G HA2 0.807 4.767 3.960 0.000 0.000 0.313 82 G HA3 0.807 4.767 3.960 0.000 0.000 0.313 82 G C -0.832 173.602 174.900 -0.777 0.000 1.227 82 G CA -0.418 43.822 45.100 -1.433 0.000 0.979 82 G HN 1.037 nan 8.290 nan 0.000 0.486 83 A N -0.996 121.418 122.820 -0.676 0.000 2.337 83 A HA 0.962 5.282 4.320 0.000 0.000 0.331 83 A C 0.292 177.682 177.584 -0.323 0.000 1.137 83 A CA 0.002 51.805 52.037 -0.391 0.000 0.807 83 A CB 1.643 20.450 19.000 -0.321 0.000 1.250 83 A HN 1.624 nan 8.150 nan 0.000 0.468 84 G N -1.285 107.387 108.800 -0.213 0.000 2.730 84 G HA2 0.560 4.520 3.960 0.000 0.000 0.289 84 G HA3 0.560 4.520 3.960 0.000 0.000 0.289 84 G C -0.186 174.637 174.900 -0.127 0.000 1.341 84 G CA 0.126 45.132 45.100 -0.157 0.000 0.932 84 G HN 1.502 nan 8.290 nan 0.000 0.481 85 T N -1.415 113.074 114.554 -0.109 0.000 4.131 85 T HA -0.210 4.140 4.350 0.000 0.000 0.347 85 T C 0.223 174.887 174.700 -0.061 0.000 0.755 85 T CA 0.687 62.737 62.100 -0.083 0.000 1.936 85 T CB -1.659 67.163 68.868 -0.077 0.000 1.861 85 T HN 0.798 nan 8.240 nan 0.000 0.863 86 V N 2.120 121.997 119.914 -0.061 0.000 2.372 86 V HA 0.226 4.346 4.120 0.000 0.000 0.261 86 V C 1.491 177.598 176.094 0.023 0.000 1.055 86 V CA -0.087 62.192 62.300 -0.034 0.000 0.930 86 V CB 0.885 32.660 31.823 -0.080 0.000 1.031 86 V HN 0.551 nan 8.190 nan 0.000 0.479 87 L N 3.777 125.016 121.223 0.025 0.000 2.529 87 L HA 0.276 4.616 4.340 0.000 0.000 0.223 87 L C 0.367 177.269 176.870 0.052 0.000 1.113 87 L CA 0.250 55.112 54.840 0.036 0.000 0.861 87 L CB -0.100 41.972 42.059 0.022 0.000 1.012 87 L HN 0.801 nan 8.230 nan 0.000 0.461 88 D N -2.925 117.518 120.400 0.070 0.000 2.643 88 D HA 0.136 4.776 4.640 0.000 0.000 0.283 88 D C 0.920 177.285 176.300 0.110 0.000 1.242 88 D CA -0.883 53.160 54.000 0.071 0.000 0.863 88 D CB 0.648 41.473 40.800 0.042 0.000 1.382 88 D HN -0.277 nan 8.370 nan 0.000 0.444 89 R N 0.421 120.962 120.500 0.068 0.000 2.120 89 R HA -0.102 4.238 4.340 0.000 0.000 0.234 89 R C 1.479 177.835 176.300 0.094 0.000 1.123 89 R CA 1.891 58.024 56.100 0.055 0.000 0.975 89 R CB -1.587 28.703 30.300 -0.017 0.000 0.866 89 R HN 0.424 nan 8.270 nan 0.000 0.446 90 S N 0.635 116.376 115.700 0.067 0.000 2.345 90 S HA -0.021 4.449 4.470 0.000 0.000 0.220 90 S C 2.090 176.733 174.600 0.072 0.000 1.031 90 S CA 1.380 59.614 58.200 0.056 0.000 0.996 90 S CB -0.121 63.098 63.200 0.032 0.000 0.882 90 S HN 0.399 nan 8.310 nan 0.000 0.445 91 M N -0.311 119.332 119.600 0.072 0.000 2.229 91 M HA -0.021 4.459 4.480 0.000 0.000 0.264 91 M C 1.874 178.215 176.300 0.067 0.000 1.063 91 M CA 1.278 56.605 55.300 0.046 0.000 1.114 91 M CB -0.413 32.201 32.600 0.023 0.000 1.387 91 M HN 0.407 nan 8.290 nan 0.000 0.420 92 F N 1.126 121.065 119.950 -0.017 0.000 2.134 92 F HA -0.166 4.361 4.527 0.000 0.000 0.299 92 F C 2.404 178.194 175.800 -0.016 0.000 1.097 92 F CA 1.551 59.541 58.000 -0.016 0.000 1.264 92 F CB -0.453 38.544 39.000 -0.004 0.000 1.001 92 F HN 0.060 nan 8.300 nan 0.000 0.479 93 A N 0.035 123.029 122.820 0.290 0.000 1.930 93 A HA -0.018 4.302 4.320 0.000 0.000 0.217 93 A C 2.414 180.048 177.584 0.082 0.000 1.175 93 A CA 1.682 53.826 52.037 0.178 0.000 0.627 93 A CB -1.493 17.570 19.000 0.105 0.000 0.815 93 A HN 0.459 nan 8.150 nan 0.000 0.443 94 A N 0.183 123.031 122.820 0.046 0.000 1.841 94 A HA -0.073 4.247 4.320 0.000 0.000 0.216 94 A C 2.364 179.931 177.584 -0.028 0.000 1.199 94 A CA 2.759 54.798 52.037 0.004 0.000 0.621 94 A CB -1.519 17.477 19.000 -0.006 0.000 0.835 94 A HN 1.171 nan 8.150 nan 0.000 0.445 95 V N -1.504 118.369 119.914 -0.069 0.000 2.380 95 V HA -0.312 3.808 4.120 0.000 0.000 0.251 95 V C 2.167 178.194 176.094 -0.111 0.000 1.063 95 V CA 2.738 64.965 62.300 -0.123 0.000 1.055 95 V CB -1.190 30.503 31.823 -0.216 0.000 0.657 95 V HN 0.679 nan 8.190 nan 0.000 0.455 96 E N 0.920 121.073 120.200 -0.078 0.000 2.110 96 E HA -0.162 4.188 4.350 0.000 0.000 0.193 96 E C 2.184 178.776 176.600 -0.013 0.000 0.988 96 E CA 1.464 57.846 56.400 -0.031 0.000 0.804 96 E CB -0.358 29.384 29.700 0.070 0.000 0.745 96 E HN 0.743 nan 8.360 nan 0.000 0.458 97 A N 0.653 123.469 122.820 -0.006 0.000 1.970 97 A HA 0.095 4.415 4.320 0.000 0.000 0.216 97 A C 2.293 179.865 177.584 -0.019 0.000 1.170 97 A CA 1.144 53.178 52.037 -0.005 0.000 0.645 97 A CB -0.416 18.585 19.000 0.002 0.000 0.816 97 A HN 0.360 nan 8.150 nan 0.000 0.447 98 A N -1.553 121.247 122.820 -0.034 0.000 2.070 98 A HA 0.316 4.636 4.320 0.000 0.000 0.220 98 A C 1.870 179.428 177.584 -0.044 0.000 1.159 98 A CA 1.760 53.773 52.037 -0.040 0.000 0.656 98 A CB -0.748 18.219 19.000 -0.055 0.000 0.800 98 A HN 1.830 nan 8.150 nan 0.000 0.453 99 G N -2.894 105.877 108.800 -0.049 0.000 2.175 99 G HA2 0.226 4.186 3.960 0.000 0.000 0.182 99 G HA3 0.226 4.186 3.960 0.000 0.000 0.182 99 G C 0.334 175.195 174.900 -0.065 0.000 1.003 99 G CA 0.117 45.190 45.100 -0.045 0.000 0.666 99 G HN 1.515 nan 8.290 nan 0.000 0.506 100 A N -0.013 122.742 122.820 -0.108 0.000 2.531 100 A HA 0.530 4.850 4.320 0.000 0.000 0.236 100 A C 1.181 178.695 177.584 -0.117 0.000 1.062 100 A CA 1.305 53.239 52.037 -0.172 0.000 0.760 100 A CB 0.237 19.079 19.000 -0.263 0.000 0.995 100 A HN 0.522 nan 8.150 nan 0.000 0.501 101 Q N -0.052 119.696 119.800 -0.088 0.000 2.408 101 Q HA 0.270 4.610 4.340 0.000 0.000 0.205 101 Q C -0.777 175.354 176.000 0.219 0.000 0.919 101 Q CA 0.582 56.435 55.803 0.083 0.000 0.932 101 Q CB 0.136 28.981 28.738 0.178 0.000 1.058 101 Q HN 0.815 nan 8.270 nan 0.000 0.517 102 F N -4.084 115.827 119.950 -0.065 0.000 2.744 102 F HA 0.580 5.107 4.527 0.000 0.000 0.311 102 F C -1.563 174.164 175.800 -0.122 0.000 1.144 102 F CA -1.600 56.359 58.000 -0.068 0.000 0.938 102 F CB 0.731 39.705 39.000 -0.043 0.000 1.292 102 F HN -0.416 nan 8.300 nan 0.000 0.444 103 V N 2.062 121.937 119.914 -0.066 0.000 2.680 103 V HA 0.839 4.959 4.120 0.000 0.000 0.309 103 V C -0.817 175.267 176.094 -0.017 0.000 1.052 103 V CA -0.890 61.260 62.300 -0.249 0.000 0.908 103 V CB 1.787 33.273 31.823 -0.562 0.000 1.001 103 V HN 0.823 nan 8.190 nan 0.000 0.431 104 V N 2.625 122.497 119.914 -0.071 0.000 2.735 104 V HA 0.813 4.933 4.120 0.000 0.000 0.310 104 V C -0.062 176.014 176.094 -0.030 0.000 1.061 104 V CA -0.423 61.887 62.300 0.016 0.000 0.913 104 V CB 2.423 34.272 31.823 0.042 0.000 1.005 104 V HN 1.069 nan 8.190 nan 0.000 0.428 105 T N 0.813 115.370 114.554 0.005 0.000 2.906 105 T HA 0.554 4.904 4.350 0.000 0.000 0.295 105 T C -2.178 172.511 174.700 -0.017 0.000 1.061 105 T CA -1.826 60.272 62.100 -0.004 0.000 1.000 105 T CB 2.541 71.435 68.868 0.044 0.000 1.103 105 T HN 0.444 nan 8.240 nan 0.000 0.486 106 P HA 0.231 nan 4.420 nan 0.000 0.227 106 P C 0.735 178.143 177.300 0.181 0.000 1.161 106 P CA 0.615 63.700 63.100 -0.025 0.000 0.788 106 P CB 0.121 31.799 31.700 -0.037 0.000 0.822 107 G N -0.054 108.816 108.800 0.115 0.000 2.682 107 G HA2 0.610 4.570 3.960 0.000 0.000 0.303 107 G HA3 0.610 4.570 3.960 0.000 0.000 0.303 107 G C -1.523 173.415 174.900 0.063 0.000 1.341 107 G CA -0.732 44.432 45.100 0.108 0.000 0.784 107 G HN 0.146 nan 8.290 nan 0.000 0.497 108 I N -1.887 118.706 120.570 0.038 0.000 2.892 108 I HA 0.954 5.124 4.170 0.000 0.000 0.306 108 I C -0.175 175.945 176.117 0.006 0.000 1.078 108 I CA -0.898 60.408 61.300 0.010 0.000 1.032 108 I CB 2.599 40.587 38.000 -0.019 0.000 1.229 108 I HN 0.770 nan 8.210 nan 0.000 0.435 109 T N -0.817 113.737 114.554 -0.002 0.000 2.864 109 T HA 0.356 4.706 4.350 0.000 0.000 0.299 109 T C 0.426 175.121 174.700 -0.008 0.000 1.166 109 T CA -0.440 61.660 62.100 0.000 0.000 1.007 109 T CB 1.989 70.862 68.868 0.009 0.000 1.219 109 T HN 0.751 nan 8.240 nan 0.000 0.506 110 E N 0.741 120.938 120.200 -0.003 0.000 2.058 110 E HA -0.129 4.221 4.350 0.000 0.000 0.194 110 E C 1.307 177.901 176.600 -0.009 0.000 0.997 110 E CA 1.895 58.294 56.400 -0.002 0.000 0.801 110 E CB -0.517 29.185 29.700 0.003 0.000 0.746 110 E HN 0.683 nan 8.360 nan 0.000 0.450 111 D N 0.048 120.440 120.400 -0.012 0.000 2.095 111 D HA -0.173 4.467 4.640 0.000 0.000 0.192 111 D C 2.159 178.430 176.300 -0.048 0.000 0.990 111 D CA 1.472 55.456 54.000 -0.026 0.000 0.836 111 D CB -0.549 40.241 40.800 -0.017 0.000 0.979 111 D HN 0.235 nan 8.370 nan 0.000 0.447 112 I N 0.647 121.200 120.570 -0.028 0.000 2.143 112 I HA -0.310 3.860 4.170 0.000 0.000 0.245 112 I C 2.454 178.537 176.117 -0.056 0.000 1.068 112 I CA 0.930 62.215 61.300 -0.026 0.000 1.326 112 I CB -0.220 37.808 38.000 0.047 0.000 1.028 112 I HN 0.056 nan 8.210 nan 0.000 0.412 113 L N -0.001 121.196 121.223 -0.043 0.000 2.083 113 L HA -0.225 4.115 4.340 0.000 0.000 0.209 113 L C 2.429 179.347 176.870 0.081 0.000 1.083 113 L CA 1.514 56.336 54.840 -0.030 0.000 0.752 113 L CB -0.577 41.441 42.059 -0.067 0.000 0.899 113 L HN 0.322 nan 8.230 nan 0.000 0.433 114 E N -0.003 120.199 120.200 0.004 0.000 2.158 114 E HA -0.121 4.229 4.350 0.000 0.000 0.191 114 E C 2.308 178.847 176.600 -0.103 0.000 0.982 114 E CA 0.859 57.251 56.400 -0.014 0.000 0.823 114 E CB -0.086 29.599 29.700 -0.025 0.000 0.766 114 E HN 0.466 nan 8.360 nan 0.000 0.468 115 A N 1.289 123.980 122.820 -0.215 0.000 1.933 115 A HA -0.105 4.215 4.320 0.000 0.000 0.218 115 A C 2.375 179.598 177.584 -0.601 0.000 1.175 115 A CA 1.638 53.390 52.037 -0.475 0.000 0.628 115 A CB -0.909 17.661 19.000 -0.717 0.000 0.814 115 A HN 0.348 nan 8.150 nan 0.000 0.444 116 G N -1.122 107.474 108.800 -0.340 0.000 2.572 116 G HA2 0.088 4.048 3.960 0.000 0.000 0.216 116 G HA3 0.088 4.048 3.960 0.000 0.000 0.216 116 G C 1.281 176.186 174.900 0.009 0.000 1.133 116 G CA 1.003 46.085 45.100 -0.030 0.000 0.791 116 G HN 0.322 nan 8.290 nan 0.000 0.538 117 V N 1.069 120.967 119.914 -0.026 0.000 2.591 117 V HA -0.042 4.078 4.120 0.000 0.000 0.249 117 V C 2.059 178.112 176.094 -0.069 0.000 1.053 117 V CA 1.682 63.942 62.300 -0.067 0.000 1.068 117 V CB -0.054 31.742 31.823 -0.044 0.000 0.689 117 V HN 0.248 nan 8.190 nan 0.000 0.462 118 D N 0.228 120.578 120.400 -0.082 0.000 2.305 118 D HA 0.038 4.678 4.640 0.000 0.000 0.206 118 D C 1.466 177.740 176.300 -0.043 0.000 0.974 118 D CA 0.711 54.671 54.000 -0.067 0.000 0.871 118 D CB 0.018 40.771 40.800 -0.078 0.000 0.947 118 D HN 0.565 nan 8.370 nan 0.000 0.516 119 S N 0.376 116.053 115.700 -0.039 0.000 2.589 119 S HA 0.083 4.553 4.470 0.000 0.000 0.265 119 S C 1.114 175.756 174.600 0.070 0.000 1.342 119 S CA -0.321 57.918 58.200 0.065 0.000 1.005 119 S CB 2.064 65.412 63.200 0.248 0.000 0.909 119 S HN -0.181 nan 8.310 nan 0.000 0.555 120 E N 0.144 120.397 120.200 0.088 0.000 2.166 120 E HA 0.215 4.565 4.350 0.000 0.000 0.192 120 E C 0.667 177.308 176.600 0.068 0.000 0.967 120 E CA 0.374 56.807 56.400 0.056 0.000 0.840 120 E CB -0.058 29.668 29.700 0.044 0.000 0.795 120 E HN 0.782 nan 8.360 nan 0.000 0.470 121 I N -0.559 120.074 120.570 0.105 0.000 2.440 121 I HA 0.438 4.608 4.170 0.000 0.000 0.294 121 I C -2.225 173.977 176.117 0.142 0.000 0.995 121 I CA -2.556 58.806 61.300 0.103 0.000 1.306 121 I CB 1.105 39.153 38.000 0.080 0.000 1.407 121 I HN -0.192 nan 8.210 nan 0.000 0.501 122 P HA 0.144 nan 4.420 nan 0.000 0.272 122 P C -1.056 176.363 177.300 0.197 0.000 1.223 122 P CA -0.274 62.901 63.100 0.124 0.000 0.784 122 P CB 1.541 33.279 31.700 0.063 0.000 0.923 123 L N 3.047 124.406 121.223 0.227 0.000 2.362 123 L HA 0.520 4.860 4.340 0.000 0.000 0.275 123 L C -1.245 175.755 176.870 0.215 0.000 0.998 123 L CA -0.885 54.119 54.840 0.275 0.000 0.820 123 L CB 1.574 43.897 42.059 0.440 0.000 1.270 123 L HN 0.149 nan 8.230 nan 0.000 0.415 124 L N 8.333 129.656 121.223 0.166 0.000 2.297 124 L HA 0.662 5.002 4.340 0.000 0.000 0.277 124 L C -2.395 174.533 176.870 0.098 0.000 1.040 124 L CA -1.694 53.208 54.840 0.102 0.000 0.867 124 L CB 0.840 42.962 42.059 0.105 0.000 1.244 124 L HN 0.498 nan 8.230 nan 0.000 0.433 125 P HA 0.262 nan 4.420 nan 0.000 0.279 125 P C -0.258 177.147 177.300 0.175 0.000 1.239 125 P CA -0.287 62.855 63.100 0.070 0.000 0.789 125 P CB 1.337 32.995 31.700 -0.070 0.000 0.933 126 G N 2.823 111.712 108.800 0.147 0.000 2.325 126 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 126 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 126 G C -0.246 174.759 174.900 0.175 0.000 1.134 126 G CA -0.430 44.785 45.100 0.191 0.000 0.876 126 G HN 0.548 nan 8.290 nan 0.000 0.452 127 I N -0.393 120.280 120.570 0.171 0.000 3.108 127 I HA 0.811 4.981 4.170 0.000 0.000 0.312 127 I C 0.414 176.552 176.117 0.036 0.000 1.095 127 I CA -1.026 60.298 61.300 0.040 0.000 1.000 127 I CB 2.133 40.045 38.000 -0.147 0.000 1.229 127 I HN 0.291 nan 8.210 nan 0.000 0.454 128 S N -0.183 115.497 115.700 -0.033 0.000 2.769 128 S HA 0.305 4.775 4.470 0.000 0.000 0.258 128 S C 0.511 175.107 174.600 -0.008 0.000 1.080 128 S CA 0.691 58.891 58.200 0.000 0.000 0.943 128 S CB -0.055 63.143 63.200 -0.004 0.000 0.893 128 S HN 1.072 nan 8.310 nan 0.000 0.490 129 T N -0.968 113.514 114.554 -0.121 0.000 2.916 129 T HA 0.617 4.967 4.350 0.000 0.000 0.292 129 T C -2.580 171.906 174.700 -0.357 0.000 1.064 129 T CA -1.608 60.413 62.100 -0.130 0.000 1.011 129 T CB 1.285 70.130 68.868 -0.037 0.000 1.152 129 T HN -0.228 nan 8.240 nan 0.000 0.510 130 P HA -0.044 nan 4.420 nan 0.000 0.216 130 P C 1.740 178.932 177.300 -0.180 0.000 1.150 130 P CA 1.043 64.015 63.100 -0.215 0.000 0.837 130 P CB -0.037 31.772 31.700 0.180 0.000 0.786 131 S N -0.483 115.163 115.700 -0.090 0.000 2.368 131 S HA -0.186 4.284 4.470 0.000 0.000 0.225 131 S C 1.773 176.297 174.600 -0.127 0.000 1.030 131 S CA 1.307 59.468 58.200 -0.066 0.000 0.999 131 S CB -0.783 62.401 63.200 -0.028 0.000 0.844 131 S HN 0.354 nan 8.310 nan 0.000 0.459 132 E N 0.608 120.703 120.200 -0.175 0.000 2.106 132 E HA -0.067 4.283 4.350 0.000 0.000 0.192 132 E C 1.953 178.363 176.600 -0.316 0.000 0.984 132 E CA 0.870 57.158 56.400 -0.187 0.000 0.806 132 E CB -0.220 29.383 29.700 -0.161 0.000 0.750 132 E HN 0.475 nan 8.360 nan 0.000 0.458 133 I N 0.694 120.930 120.570 -0.556 0.000 2.179 133 I HA -0.303 3.867 4.170 0.000 0.000 0.242 133 I C 2.478 178.285 176.117 -0.516 0.000 1.088 133 I CA 1.159 61.898 61.300 -0.936 0.000 1.357 133 I CB -0.175 37.012 38.000 -1.355 0.000 1.051 133 I HN 0.163 nan 8.210 nan 0.000 0.409 134 M N -0.412 118.981 119.600 -0.345 0.000 2.117 134 M HA -0.257 4.223 4.480 0.000 0.000 0.262 134 M C 2.431 178.775 176.300 0.074 0.000 1.065 134 M CA 1.911 57.179 55.300 -0.054 0.000 1.114 134 M CB -0.334 32.274 32.600 0.013 0.000 1.361 134 M HN 0.222 nan 8.290 nan 0.000 0.408 135 M N -0.570 119.034 119.600 0.006 0.000 2.149 135 M HA -0.146 4.334 4.480 0.000 0.000 0.261 135 M C 2.118 178.479 176.300 0.102 0.000 1.064 135 M CA 1.721 57.048 55.300 0.045 0.000 1.102 135 M CB -0.731 31.869 32.600 -0.001 0.000 1.369 135 M HN 0.456 nan 8.290 nan 0.000 0.408 136 G N -1.802 107.080 108.800 0.137 0.000 2.603 136 G HA2 -0.170 3.790 3.960 0.000 0.000 0.214 136 G HA3 -0.170 3.790 3.960 0.000 0.000 0.214 136 G C 1.255 176.438 174.900 0.472 0.000 1.140 136 G CA -0.065 45.181 45.100 0.243 0.000 0.800 136 G HN 0.404 nan 8.290 nan 0.000 0.533 137 Y N 2.087 122.567 120.300 0.300 0.000 2.181 137 Y HA -0.013 4.537 4.550 0.000 0.000 0.288 137 Y C 2.862 178.874 175.900 0.187 0.000 1.146 137 Y CA 1.507 59.766 58.100 0.265 0.000 1.164 137 Y CB -0.142 38.412 38.460 0.156 0.000 0.982 137 Y HN 0.226 nan 8.280 nan 0.000 0.515 138 A N 0.138 123.144 122.820 0.310 0.000 1.940 138 A HA -0.171 4.149 4.320 0.000 0.000 0.219 138 A C 2.050 179.690 177.584 0.093 0.000 1.176 138 A CA 1.819 53.967 52.037 0.185 0.000 0.631 138 A CB -1.066 18.036 19.000 0.171 0.000 0.814 138 A HN 0.544 nan 8.150 nan 0.000 0.446 139 L N -1.392 119.922 121.223 0.152 0.000 2.591 139 L HA 0.205 4.545 4.340 0.000 0.000 0.228 139 L C 1.509 178.372 176.870 -0.012 0.000 1.133 139 L CA 0.518 55.432 54.840 0.124 0.000 0.880 139 L CB -0.133 42.082 42.059 0.261 0.000 1.033 139 L HN 0.616 nan 8.230 nan 0.000 0.450 140 G N -1.409 107.344 108.800 -0.078 0.000 2.144 140 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 140 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 140 G C -0.151 174.550 174.900 -0.332 0.000 0.988 140 G CA -0.628 44.322 45.100 -0.250 0.000 0.659 140 G HN 0.208 nan 8.290 nan 0.000 0.522 141 Y N 0.251 120.446 120.300 -0.175 0.000 2.319 141 Y HA 0.648 5.198 4.550 -0.000 0.000 0.328 141 Y C 1.582 177.294 175.900 -0.313 0.000 1.133 141 Y CA -0.458 57.466 58.100 -0.292 0.000 1.265 141 Y CB 0.960 39.199 38.460 -0.368 0.000 1.218 141 Y HN 0.004 nan 8.280 nan 0.000 0.508 142 R N 1.506 121.849 120.500 -0.262 0.000 2.541 142 R HA 0.226 4.566 4.340 0.000 0.000 0.332 142 R C -0.428 175.733 176.300 -0.231 0.000 0.951 142 R CA -0.351 55.673 56.100 -0.127 0.000 1.136 142 R CB 0.585 30.838 30.300 -0.078 0.000 1.449 142 R HN 0.477 nan 8.270 nan 0.000 0.531 143 R N 0.192 120.405 120.500 -0.478 0.000 2.451 143 R HA 0.495 4.835 4.340 0.000 0.000 0.307 143 R C -1.292 174.700 176.300 -0.513 0.000 0.965 143 R CA -0.172 55.721 56.100 -0.346 0.000 0.865 143 R CB 0.643 30.828 30.300 -0.191 0.000 1.174 143 R HN -0.199 nan 8.270 nan 0.000 0.455 144 F N 0.686 120.593 119.950 -0.071 0.000 2.593 144 F HA 0.533 5.060 4.527 0.000 0.000 0.320 144 F C 0.279 176.179 175.800 0.166 0.000 1.060 144 F CA -0.988 57.036 58.000 0.040 0.000 0.940 144 F CB 1.780 40.806 39.000 0.044 0.000 1.268 144 F HN 0.100 nan 8.300 nan 0.000 0.475 145 K N 2.102 122.739 120.400 0.396 0.000 2.235 145 K HA 0.567 4.887 4.320 0.000 0.000 0.266 145 K C -1.609 175.200 176.600 0.349 0.000 0.980 145 K CA -0.740 55.737 56.287 0.317 0.000 0.849 145 K CB 1.339 33.963 32.500 0.207 0.000 1.098 145 K HN 0.633 nan 8.250 nan 0.000 0.445 146 L N 6.163 127.582 121.223 0.326 0.000 2.260 146 L HA 0.464 4.804 4.340 0.000 0.000 0.289 146 L C -1.600 175.431 176.870 0.269 0.000 1.057 146 L CA 0.015 55.000 54.840 0.242 0.000 0.811 146 L CB 0.285 42.424 42.059 0.133 0.000 1.184 146 L HN 0.672 nan 8.230 nan 0.000 0.429 147 F N 6.865 126.859 119.950 0.074 0.000 2.588 147 F HA 0.674 5.201 4.527 0.000 0.000 0.318 147 F C -2.687 173.140 175.800 0.045 0.000 1.155 147 F CA -1.967 56.066 58.000 0.054 0.000 0.967 147 F CB 1.736 40.769 39.000 0.055 0.000 1.236 147 F HN 0.387 nan 8.300 nan 0.000 0.455 148 P HA 0.402 nan 4.420 nan 0.000 0.286 148 P C -0.131 177.068 177.300 -0.169 0.000 1.269 148 P CA -0.108 62.572 63.100 -0.699 0.000 0.787 148 P CB 1.593 32.873 31.700 -0.699 0.000 0.920 149 A N 3.733 126.552 122.820 -0.000 0.000 1.842 149 A HA -0.247 4.073 4.320 0.000 0.000 0.217 149 A C 2.011 179.632 177.584 0.063 0.000 1.206 149 A CA 1.599 53.663 52.037 0.044 0.000 0.630 149 A CB -1.229 17.768 19.000 -0.005 0.000 0.839 149 A HN 0.514 nan 8.150 nan 0.000 0.447 150 E N -0.287 119.953 120.200 0.066 0.000 2.049 150 E HA -0.200 4.150 4.350 0.000 0.000 0.198 150 E C 2.023 178.621 176.600 -0.003 0.000 1.007 150 E CA 1.496 57.929 56.400 0.055 0.000 0.809 150 E CB -0.521 29.205 29.700 0.043 0.000 0.749 150 E HN 0.707 nan 8.360 nan 0.000 0.450 151 I N 1.052 121.598 120.570 -0.041 0.000 2.361 151 I HA -0.220 3.950 4.170 0.000 0.000 0.251 151 I C 2.072 178.157 176.117 -0.053 0.000 1.133 151 I CA 0.814 62.078 61.300 -0.059 0.000 1.413 151 I CB -0.084 37.859 38.000 -0.095 0.000 1.073 151 I HN -0.069 nan 8.210 nan 0.000 0.424 152 S N -0.061 115.609 115.700 -0.050 0.000 2.522 152 S HA 0.091 4.561 4.470 0.000 0.000 0.227 152 S C 1.475 176.057 174.600 -0.031 0.000 0.986 152 S CA 0.910 59.097 58.200 -0.022 0.000 0.929 152 S CB 0.350 63.556 63.200 0.011 0.000 0.769 152 S HN 0.728 nan 8.310 nan 0.000 0.529 153 G N 0.154 108.927 108.800 -0.045 0.000 2.273 153 G HA2 0.130 4.090 3.960 0.000 0.000 0.162 153 G HA3 0.130 4.090 3.960 0.000 0.000 0.162 153 G C 0.625 175.475 174.900 -0.083 0.000 1.006 153 G CA -0.064 44.986 45.100 -0.085 0.000 0.704 153 G HN 0.920 nan 8.290 nan 0.000 0.487 154 G N -0.273 108.525 108.800 -0.004 0.000 2.632 154 G HA2 -0.218 3.742 3.960 0.000 0.000 0.322 154 G HA3 -0.218 3.742 3.960 0.000 0.000 0.322 154 G C 1.433 176.296 174.900 -0.062 0.000 1.326 154 G CA 1.938 47.082 45.100 0.073 0.000 0.986 154 G HN 1.270 nan 8.290 nan 0.000 0.541 155 V N 0.961 120.695 119.914 -0.300 0.000 2.380 155 V HA -0.138 3.982 4.120 0.000 0.000 0.251 155 V C 3.443 179.414 176.094 -0.205 0.000 1.063 155 V CA 3.492 65.597 62.300 -0.324 0.000 1.055 155 V CB -1.495 30.079 31.823 -0.415 0.000 0.657 155 V HN 1.396 nan 8.190 nan 0.000 0.455 156 A N -0.154 122.550 122.820 -0.194 0.000 1.933 156 A HA -0.074 4.246 4.320 0.000 0.000 0.218 156 A C 2.432 179.855 177.584 -0.268 0.000 1.175 156 A CA 2.049 53.974 52.037 -0.186 0.000 0.628 156 A CB -0.704 18.203 19.000 -0.155 0.000 0.814 156 A HN 0.585 nan 8.150 nan 0.000 0.444 157 A N 0.213 122.831 122.820 -0.336 0.000 1.873 157 A HA -0.052 4.268 4.320 0.000 0.000 0.215 157 A C 2.025 179.124 177.584 -0.809 0.000 1.186 157 A CA 1.523 53.169 52.037 -0.652 0.000 0.616 157 A CB -0.532 18.156 19.000 -0.520 0.000 0.823 157 A HN 0.404 nan 8.150 nan 0.000 0.442 158 I N 0.132 120.445 120.570 -0.428 0.000 2.194 158 I HA -0.279 3.891 4.170 0.000 0.000 0.246 158 I C 2.279 178.325 176.117 -0.118 0.000 1.093 158 I CA 1.861 62.992 61.300 -0.283 0.000 1.355 158 I CB -1.179 36.779 38.000 -0.069 0.000 1.046 158 I HN 0.405 nan 8.210 nan 0.000 0.413 159 K N 0.767 121.091 120.400 -0.127 0.000 2.057 159 K HA -0.102 4.218 4.320 0.000 0.000 0.206 159 K C 2.280 178.845 176.600 -0.058 0.000 1.050 159 K CA 1.468 57.724 56.287 -0.052 0.000 0.935 159 K CB -0.198 32.261 32.500 -0.069 0.000 0.715 159 K HN 0.293 nan 8.250 nan 0.000 0.439 160 A N 1.275 123.982 122.820 -0.190 0.000 1.883 160 A HA -0.163 4.157 4.320 0.000 0.000 0.217 160 A C 1.877 179.484 177.584 0.037 0.000 1.186 160 A CA 1.448 53.394 52.037 -0.152 0.000 0.624 160 A CB -0.739 18.084 19.000 -0.296 0.000 0.822 160 A HN 0.189 nan 8.150 nan 0.000 0.444 161 F N 0.560 120.581 119.950 0.119 0.000 2.269 161 F HA 0.006 4.533 4.527 -0.000 0.000 0.301 161 F C 2.554 178.572 175.800 0.363 0.000 1.082 161 F CA 0.210 58.402 58.000 0.319 0.000 1.360 161 F CB -1.426 37.788 39.000 0.356 0.000 1.041 161 F HN 0.258 nan 8.300 nan 0.000 0.512 162 G N -0.072 108.975 108.800 0.412 0.000 2.448 162 G HA2 -0.110 3.850 3.960 0.000 0.000 0.219 162 G HA3 -0.110 3.850 3.960 0.000 0.000 0.219 162 G C 2.017 177.024 174.900 0.178 0.000 1.127 162 G CA 0.841 46.131 45.100 0.317 0.000 0.766 162 G HN 0.508 nan 8.290 nan 0.000 0.552 163 G N 1.861 110.724 108.800 0.105 0.000 2.524 163 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 163 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 163 G C 0.548 175.402 174.900 -0.077 0.000 1.239 163 G CA 1.290 46.397 45.100 0.011 0.000 0.798 163 G HN 0.473 nan 8.290 nan 0.000 0.557 164 P HA 0.047 nan 4.420 nan 0.000 0.220 164 P C 0.003 176.947 177.300 -0.594 0.000 1.152 164 P CA 0.697 63.479 63.100 -0.529 0.000 0.812 164 P CB -0.019 31.163 31.700 -0.863 0.000 0.792 165 F N -0.034 119.950 119.950 0.056 0.000 2.434 165 F HA 0.491 5.018 4.527 0.000 0.000 0.316 165 F C 1.743 177.612 175.800 0.116 0.000 1.222 165 F CA -0.825 57.202 58.000 0.045 0.000 1.207 165 F CB 0.243 39.271 39.000 0.046 0.000 1.466 165 F HN -0.166 nan 8.300 nan 0.000 0.545 166 G N 0.124 109.031 108.800 0.178 0.000 2.679 166 G HA2 -0.173 3.787 3.960 0.000 0.000 0.212 166 G HA3 -0.173 3.787 3.960 0.000 0.000 0.212 166 G C 0.954 175.951 174.900 0.161 0.000 1.137 166 G CA 0.522 45.719 45.100 0.162 0.000 0.787 166 G HN 0.556 nan 8.290 nan 0.000 0.534 167 D N 0.232 120.745 120.400 0.187 0.000 2.463 167 D HA 0.094 4.734 4.640 0.000 0.000 0.224 167 D C 0.760 177.149 176.300 0.149 0.000 1.174 167 D CA -0.502 53.594 54.000 0.160 0.000 0.829 167 D CB -0.357 40.545 40.800 0.171 0.000 0.993 167 D HN 0.487 nan 8.370 nan 0.000 0.497 168 I N -3.070 117.579 120.570 0.132 0.000 2.646 168 I HA 0.638 4.808 4.170 0.000 0.000 0.299 168 I C -0.670 175.354 176.117 -0.154 0.000 1.036 168 I CA -1.095 60.212 61.300 0.013 0.000 1.074 168 I CB 2.275 40.304 38.000 0.049 0.000 1.258 168 I HN -0.376 nan 8.210 nan 0.000 0.430 169 R N 3.760 124.136 120.500 -0.206 0.000 2.732 169 R HA 0.656 4.996 4.340 0.000 0.000 0.278 169 R C -1.464 174.655 176.300 -0.301 0.000 0.976 169 R CA -0.726 55.279 56.100 -0.157 0.000 0.963 169 R CB 1.783 32.072 30.300 -0.019 0.000 1.150 169 R HN 0.629 nan 8.270 nan 0.000 0.478 170 F N -0.669 119.393 119.950 0.186 0.000 2.598 170 F HA 0.438 4.965 4.527 -0.000 0.000 0.327 170 F C 0.243 176.126 175.800 0.138 0.000 1.057 170 F CA -0.917 57.200 58.000 0.193 0.000 0.957 170 F CB 1.708 40.842 39.000 0.223 0.000 1.278 170 F HN 0.344 nan 8.300 nan 0.000 0.484 171 C N 5.222 124.731 119.300 0.349 0.000 2.814 171 C HA 0.490 4.950 4.460 0.000 0.000 0.269 171 C C -2.643 172.445 174.990 0.164 0.000 1.090 171 C CA -2.371 56.764 59.018 0.195 0.000 1.492 171 C CB -0.630 27.190 27.740 0.134 0.000 1.825 171 C HN 0.451 nan 8.230 nan 0.000 0.442 172 P HA 0.310 nan 4.420 nan 0.000 0.271 172 P C -0.433 176.841 177.300 -0.044 0.000 1.216 172 P CA 0.787 63.860 63.100 -0.045 0.000 0.771 172 P CB 1.185 32.668 31.700 -0.361 0.000 0.864 173 T N 1.123 115.718 114.554 0.068 0.000 2.952 173 T HA 0.632 4.982 4.350 0.000 0.000 0.305 173 T C -0.424 174.439 174.700 0.273 0.000 1.064 173 T CA 0.031 62.218 62.100 0.145 0.000 1.008 173 T CB 1.475 70.433 68.868 0.150 0.000 1.078 173 T HN 0.713 nan 8.240 nan 0.000 0.459 174 G N 0.764 109.703 108.800 0.232 0.000 3.035 174 G HA2 0.395 4.355 3.960 0.000 0.000 0.674 174 G HA3 0.395 4.355 3.960 0.000 0.000 0.674 174 G C 0.719 175.684 174.900 0.109 0.000 1.159 174 G CA 0.190 45.433 45.100 0.237 0.000 1.098 174 G HN 1.777 nan 8.290 nan 0.000 0.473 175 G N -1.162 107.698 108.800 0.100 0.000 2.179 175 G HA2 0.031 3.991 3.960 0.000 0.000 0.220 175 G HA3 0.031 3.991 3.960 0.000 0.000 0.220 175 G C 0.522 175.452 174.900 0.050 0.000 0.990 175 G CA 0.381 45.519 45.100 0.065 0.000 0.646 175 G HN 1.882 nan 8.290 nan 0.000 0.517 176 V N 2.110 122.045 119.914 0.035 0.000 2.488 176 V HA 0.593 4.713 4.120 0.000 0.000 0.277 176 V C 0.362 176.316 176.094 -0.233 0.000 1.046 176 V CA 0.338 62.613 62.300 -0.042 0.000 0.986 176 V CB 0.849 32.641 31.823 -0.051 0.000 0.989 176 V HN 0.837 nan 8.190 nan 0.000 0.475 177 N N 4.084 122.511 118.700 -0.455 0.000 2.972 177 N HA 0.521 5.261 4.740 0.000 0.000 0.262 177 N C -2.659 172.375 175.510 -0.793 0.000 1.478 177 N CA -1.777 50.727 53.050 -0.910 0.000 0.841 177 N CB 1.230 39.441 38.487 -0.461 0.000 1.512 177 N HN 0.056 nan 8.380 nan 0.000 0.548 178 P HA -0.150 nan 4.420 nan 0.000 0.218 178 P C 0.801 177.982 177.300 -0.197 0.000 1.146 178 P CA 2.248 65.121 63.100 -0.377 0.000 0.820 178 P CB -0.033 31.524 31.700 -0.239 0.000 0.778 179 A N -0.012 122.697 122.820 -0.186 0.000 2.014 179 A HA -0.134 4.186 4.320 0.000 0.000 0.218 179 A C 1.651 179.188 177.584 -0.080 0.000 1.163 179 A CA 1.763 53.737 52.037 -0.105 0.000 0.652 179 A CB -1.001 17.945 19.000 -0.089 0.000 0.808 179 A HN 0.355 nan 8.150 nan 0.000 0.449 180 N N -1.792 116.860 118.700 -0.080 0.000 2.159 180 N HA 0.066 4.806 4.740 0.000 0.000 0.217 180 N C 0.769 176.327 175.510 0.079 0.000 1.223 180 N CA 0.547 53.588 53.050 -0.015 0.000 0.896 180 N CB -0.157 38.343 38.487 0.021 0.000 1.064 180 N HN 0.048 nan 8.380 nan 0.000 0.518 181 V N 1.317 121.238 119.914 0.012 0.000 2.469 181 V HA -0.177 3.943 4.120 0.000 0.000 0.251 181 V C 1.983 178.157 176.094 0.133 0.000 1.064 181 V CA 1.875 64.223 62.300 0.080 0.000 1.066 181 V CB -0.275 31.533 31.823 -0.025 0.000 0.667 181 V HN 0.324 nan 8.190 nan 0.000 0.461 182 R N -0.120 120.423 120.500 0.072 0.000 2.119 182 R HA -0.027 4.313 4.340 0.000 0.000 0.222 182 R C 2.120 178.454 176.300 0.056 0.000 1.088 182 R CA 1.285 57.426 56.100 0.068 0.000 0.984 182 R CB -0.556 29.767 30.300 0.037 0.000 0.884 182 R HN 0.531 nan 8.270 nan 0.000 0.447 183 N N 0.827 119.534 118.700 0.011 0.000 2.069 183 N HA -0.196 4.544 4.740 0.000 0.000 0.191 183 N C 1.705 177.184 175.510 -0.051 0.000 1.031 183 N CA 1.566 54.575 53.050 -0.067 0.000 0.852 183 N CB -0.430 37.950 38.487 -0.179 0.000 1.018 183 N HN 0.306 nan 8.380 nan 0.000 0.423 184 Y N 0.851 121.160 120.300 0.015 0.000 2.133 184 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 184 Y C 2.450 178.384 175.900 0.057 0.000 1.134 184 Y CA 0.809 58.931 58.100 0.036 0.000 1.133 184 Y CB -0.130 38.359 38.460 0.048 0.000 0.987 184 Y HN -0.043 nan 8.280 nan 0.000 0.502 185 M N -0.569 119.170 119.600 0.233 0.000 2.446 185 M HA -0.133 4.347 4.480 0.000 0.000 0.263 185 M C 2.188 178.556 176.300 0.115 0.000 1.066 185 M CA 1.110 56.505 55.300 0.159 0.000 1.087 185 M CB -1.385 31.295 32.600 0.133 0.000 1.406 185 M HN 0.354 nan 8.290 nan 0.000 0.459 186 A N 0.218 123.092 122.820 0.091 0.000 1.968 186 A HA 0.049 4.369 4.320 0.000 0.000 0.217 186 A C 1.264 178.887 177.584 0.066 0.000 1.169 186 A CA 0.226 52.300 52.037 0.061 0.000 0.638 186 A CB -0.454 18.564 19.000 0.031 0.000 0.812 186 A HN 0.410 nan 8.150 nan 0.000 0.446 187 L N 0.980 122.253 121.223 0.085 0.000 2.499 187 L HA 0.089 4.429 4.340 0.000 0.000 0.273 187 L C -1.020 175.919 176.870 0.115 0.000 1.195 187 L CA -1.252 53.646 54.840 0.097 0.000 0.882 187 L CB 0.345 42.478 42.059 0.123 0.000 1.133 187 L HN 0.207 nan 8.230 nan 0.000 0.483 188 P HA -0.129 nan 4.420 nan 0.000 0.222 188 P C 0.355 177.730 177.300 0.124 0.000 1.147 188 P CA 1.044 64.203 63.100 0.099 0.000 0.790 188 P CB 0.048 31.797 31.700 0.081 0.000 0.780 189 N N -0.218 118.584 118.700 0.172 0.000 2.320 189 N HA 0.085 4.825 4.740 0.000 0.000 0.237 189 N C -0.566 175.113 175.510 0.282 0.000 1.129 189 N CA -0.383 52.796 53.050 0.216 0.000 0.854 189 N CB -0.052 38.603 38.487 0.279 0.000 1.083 189 N HN -0.062 nan 8.380 nan 0.000 0.504 190 V N 1.724 121.778 119.914 0.233 0.000 2.409 190 V HA 0.266 4.386 4.120 0.000 0.000 0.291 190 V C 1.297 177.488 176.094 0.162 0.000 1.020 190 V CA -0.572 61.876 62.300 0.246 0.000 0.848 190 V CB 1.640 33.615 31.823 0.255 0.000 0.990 190 V HN 0.118 nan 8.190 nan 0.000 0.430 191 M N 3.355 123.038 119.600 0.138 0.000 2.160 191 M HA 0.092 4.572 4.480 0.000 0.000 0.264 191 M C 0.750 177.094 176.300 0.073 0.000 1.073 191 M CA 1.231 56.580 55.300 0.081 0.000 1.142 191 M CB 0.051 32.680 32.600 0.048 0.000 1.358 191 M HN 0.832 nan 8.290 nan 0.000 0.422 192 C N -2.346 117.007 119.300 0.088 0.000 3.211 192 C HA 0.723 5.183 4.460 0.000 0.000 0.350 192 C C -0.650 174.390 174.990 0.083 0.000 1.413 192 C CA -1.512 57.553 59.018 0.078 0.000 1.203 192 C CB 0.941 28.707 27.740 0.044 0.000 1.506 192 C HN 0.288 nan 8.230 nan 0.000 0.448 193 V N -0.802 119.162 119.914 0.084 0.000 3.074 193 V HA 1.058 5.178 4.120 0.000 0.000 0.314 193 V C 0.065 176.217 176.094 0.097 0.000 1.117 193 V CA 0.321 62.661 62.300 0.067 0.000 1.014 193 V CB 1.238 33.103 31.823 0.070 0.000 1.057 193 V HN 2.019 nan 8.190 nan 0.000 0.438 194 G N -0.369 108.490 108.800 0.098 0.000 2.533 194 G HA2 1.029 4.989 3.960 0.000 0.000 0.304 194 G HA3 1.029 4.989 3.960 0.000 0.000 0.304 194 G C -0.479 174.521 174.900 0.168 0.000 1.263 194 G CA 0.146 45.303 45.100 0.095 0.000 0.964 194 G HN 1.852 nan 8.290 nan 0.000 0.479 195 T N -2.111 112.505 114.554 0.105 0.000 2.632 195 T HA 0.623 4.973 4.350 0.000 0.000 0.290 195 T C 0.375 175.086 174.700 0.020 0.000 1.899 195 T CA 0.676 62.890 62.100 0.191 0.000 0.946 195 T CB 0.421 nan 68.868 nan 0.000 2.024 195 T HN 1.615 nan 8.240 nan 0.000 0.471 196 T N -2.191 112.422 114.554 0.098 0.000 3.332 196 T HA 0.296 4.646 4.350 0.000 0.000 0.304 196 T C 1.153 175.872 174.700 0.031 0.000 0.971 196 T CA 0.833 62.930 62.100 -0.005 0.000 0.954 196 T CB -0.879 68.004 68.868 0.025 0.000 1.175 196 T HN 1.221 nan 8.240 nan 0.000 0.519 197 W N 1.933 123.235 121.300 0.003 0.000 2.699 197 W HA 0.218 4.878 4.660 0.000 0.000 0.249 197 W C 0.977 177.495 176.519 -0.002 0.000 1.280 197 W CA 0.482 57.817 57.345 -0.018 0.000 1.345 197 W CB -0.495 28.969 29.460 0.006 0.000 1.128 197 W HN 0.259 nan 8.180 nan 0.000 0.642 198 M N 0.198 119.589 119.600 -0.349 0.000 2.371 198 M HA 0.337 4.817 4.480 0.000 0.000 0.246 198 M C 0.240 176.571 176.300 0.052 0.000 1.103 198 M CA 0.570 55.797 55.300 -0.122 0.000 1.010 198 M CB -0.481 31.928 32.600 -0.317 0.000 1.457 198 M HN -0.030 nan 8.290 nan 0.000 0.486 199 L N 1.031 122.232 121.223 -0.036 0.000 3.047 199 L HA 0.337 4.677 4.340 0.000 0.000 0.242 199 L C 0.034 176.877 176.870 -0.045 0.000 1.315 199 L CA -0.428 54.426 54.840 0.024 0.000 1.042 199 L CB -0.224 41.829 42.059 -0.010 0.000 1.420 199 L HN 0.186 nan 8.230 nan 0.000 0.517 200 D N 0.260 120.533 120.400 -0.212 0.000 2.533 200 D HA -0.056 4.584 4.640 0.000 0.000 0.236 200 D C 0.987 177.163 176.300 -0.206 0.000 1.137 200 D CA 0.340 54.056 54.000 -0.473 0.000 0.867 200 D CB 1.360 41.282 40.800 -1.462 0.000 1.170 200 D HN 0.233 nan 8.370 nan 0.000 0.474 201 S N 2.315 117.919 115.700 -0.160 0.000 2.353 201 S HA -0.166 4.304 4.470 0.000 0.000 0.222 201 S C 2.118 176.702 174.600 -0.028 0.000 1.035 201 S CA 1.282 59.446 58.200 -0.060 0.000 1.025 201 S CB -0.127 63.041 63.200 -0.053 0.000 0.902 201 S HN 0.575 nan 8.310 nan 0.000 0.440 202 S N 0.621 116.278 115.700 -0.070 0.000 2.383 202 S HA -0.122 4.348 4.470 0.000 0.000 0.229 202 S C 1.437 176.116 174.600 0.132 0.000 1.030 202 S CA 1.124 59.327 58.200 0.006 0.000 1.002 202 S CB -0.442 62.752 63.200 -0.010 0.000 0.829 202 S HN 0.575 nan 8.310 nan 0.000 0.467 203 W N 1.717 122.975 121.300 -0.069 0.000 2.358 203 W HA 0.093 4.753 4.660 0.000 0.000 0.303 203 W C 2.090 178.499 176.519 -0.184 0.000 1.208 203 W CA -0.322 56.953 57.345 -0.117 0.000 1.274 203 W CB -1.271 28.149 29.460 -0.067 0.000 1.138 203 W HN 0.287 nan 8.180 nan 0.000 0.515 204 I N 0.358 121.014 120.570 0.143 0.000 2.202 204 I HA -0.315 3.855 4.170 0.000 0.000 0.242 204 I C 2.281 178.394 176.117 -0.006 0.000 1.091 204 I CA 1.458 62.807 61.300 0.082 0.000 1.368 204 I CB -0.605 37.471 38.000 0.126 0.000 1.058 204 I HN -0.069 nan 8.210 nan 0.000 0.410 205 K N 0.958 121.358 120.400 -0.000 0.000 1.978 205 K HA -0.138 4.182 4.320 0.000 0.000 0.214 205 K C 1.604 178.150 176.600 -0.090 0.000 1.049 205 K CA 1.575 57.851 56.287 -0.019 0.000 0.939 205 K CB -0.395 32.103 32.500 -0.004 0.000 0.721 205 K HN 0.274 nan 8.250 nan 0.000 0.441 206 N N 0.361 118.996 118.700 -0.108 0.000 2.609 206 N HA -0.048 4.692 4.740 0.000 0.000 0.190 206 N C 0.768 176.055 175.510 -0.372 0.000 1.157 206 N CA 1.155 54.106 53.050 -0.165 0.000 0.918 206 N CB 0.204 38.632 38.487 -0.099 0.000 0.978 206 N HN 0.493 nan 8.380 nan 0.000 0.448 207 G N 1.401 109.843 108.800 -0.597 0.000 2.225 207 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 207 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 207 G C -0.458 173.550 174.900 -1.487 0.000 1.024 207 G CA -0.022 44.165 45.100 -1.523 0.000 0.784 207 G HN 0.297 nan 8.290 nan 0.000 0.507 208 D N 0.202 120.136 120.400 -0.778 0.000 2.767 208 D HA 0.079 4.719 4.640 0.000 0.000 0.231 208 D C 1.253 177.288 176.300 -0.441 0.000 1.105 208 D CA -0.334 53.358 54.000 -0.513 0.000 1.024 208 D CB -0.130 40.434 40.800 -0.392 0.000 1.123 208 D HN 0.544 nan 8.370 nan 0.000 0.470 209 W N 0.683 121.931 121.300 -0.086 0.000 2.525 209 W HA -0.051 4.609 4.660 -0.000 0.000 0.259 209 W C 1.952 178.396 176.519 -0.125 0.000 1.253 209 W CA 0.049 57.346 57.345 -0.080 0.000 1.262 209 W CB -0.688 28.745 29.460 -0.045 0.000 1.122 209 W HN 0.243 nan 8.180 nan 0.000 0.607 210 A N 0.563 123.380 122.820 -0.005 0.000 1.929 210 A HA -0.127 4.193 4.320 0.000 0.000 0.216 210 A C 2.092 179.562 177.584 -0.191 0.000 1.176 210 A CA 1.222 53.221 52.037 -0.064 0.000 0.628 210 A CB -0.473 18.481 19.000 -0.076 0.000 0.816 210 A HN 0.022 nan 8.150 nan 0.000 0.444 211 R N -0.002 120.261 120.500 -0.396 0.000 2.092 211 R HA 0.065 4.405 4.340 0.000 0.000 0.231 211 R C 1.811 177.720 176.300 -0.652 0.000 1.119 211 R CA 1.313 56.961 56.100 -0.753 0.000 0.970 211 R CB -0.626 28.768 30.300 -1.511 0.000 0.864 211 R HN 0.640 nan 8.270 nan 0.000 0.440 212 I N 0.199 120.573 120.570 -0.327 0.000 2.286 212 I HA -0.200 3.970 4.170 0.000 0.000 0.245 212 I C 2.391 178.522 176.117 0.025 0.000 1.104 212 I CA 1.028 62.339 61.300 0.018 0.000 1.397 212 I CB -0.297 37.816 38.000 0.188 0.000 1.072 212 I HN 0.206 nan 8.210 nan 0.000 0.417 213 E N 1.648 121.850 120.200 0.004 0.000 2.051 213 E HA -0.239 4.111 4.350 0.000 0.000 0.192 213 E C 2.241 178.839 176.600 -0.003 0.000 0.991 213 E CA 1.748 58.154 56.400 0.010 0.000 0.799 213 E CB -0.023 29.685 29.700 0.013 0.000 0.748 213 E HN 0.439 nan 8.360 nan 0.000 0.449 214 A N 0.615 123.411 122.820 -0.039 0.000 1.902 214 A HA -0.201 4.119 4.320 0.000 0.000 0.217 214 A C 2.669 180.269 177.584 0.026 0.000 1.181 214 A CA 1.570 53.594 52.037 -0.022 0.000 0.623 214 A CB -1.218 17.743 19.000 -0.065 0.000 0.818 214 A HN 0.503 nan 8.150 nan 0.000 0.443 215 C N -0.700 118.626 119.300 0.043 0.000 2.440 215 C HA -0.015 4.445 4.460 0.000 0.000 0.278 215 C C 3.161 178.222 174.990 0.117 0.000 1.295 215 C CA 1.478 60.589 59.018 0.155 0.000 1.738 215 C CB -1.283 26.649 27.740 0.321 0.000 1.987 215 C HN 0.579 nan 8.230 nan 0.000 0.492 216 S N 0.665 116.399 115.700 0.056 0.000 2.368 216 S HA -0.046 4.424 4.470 0.000 0.000 0.224 216 S C 2.193 176.819 174.600 0.043 0.000 1.029 216 S CA 1.267 59.476 58.200 0.015 0.000 0.988 216 S CB -0.513 62.687 63.200 -0.001 0.000 0.838 216 S HN 0.796 nan 8.310 nan 0.000 0.462 217 A N 1.684 124.532 122.820 0.046 0.000 1.908 217 A HA -0.185 4.135 4.320 0.000 0.000 0.218 217 A C 1.994 179.623 177.584 0.075 0.000 1.181 217 A CA 1.619 53.685 52.037 0.048 0.000 0.627 217 A CB -0.610 18.411 19.000 0.035 0.000 0.818 217 A HN 0.547 nan 8.150 nan 0.000 0.445 218 E N -0.445 119.814 120.200 0.099 0.000 2.110 218 E HA -0.114 4.236 4.350 0.000 0.000 0.193 218 E C 2.313 179.017 176.600 0.173 0.000 0.988 218 E CA 0.916 57.393 56.400 0.129 0.000 0.804 218 E CB -0.275 29.517 29.700 0.153 0.000 0.745 218 E HN 0.636 nan 8.360 nan 0.000 0.458 219 A N 1.227 124.177 122.820 0.217 0.000 1.902 219 A HA -0.162 4.158 4.320 0.000 0.000 0.217 219 A C 2.106 179.811 177.584 0.202 0.000 1.181 219 A CA 0.982 53.201 52.037 0.303 0.000 0.623 219 A CB -0.307 18.858 19.000 0.274 0.000 0.818 219 A HN 0.118 nan 8.150 nan 0.000 0.443 220 I N -0.188 120.456 120.570 0.124 0.000 2.353 220 I HA -0.159 4.011 4.170 0.000 0.000 0.248 220 I C 2.813 178.981 176.117 0.087 0.000 1.119 220 I CA 1.368 62.723 61.300 0.092 0.000 1.417 220 I CB -1.458 36.577 38.000 0.058 0.000 1.078 220 I HN 0.355 nan 8.210 nan 0.000 0.421 221 A N 0.324 123.195 122.820 0.085 0.000 2.067 221 A HA -0.142 4.178 4.320 0.000 0.000 0.219 221 A C 2.183 179.813 177.584 0.077 0.000 1.158 221 A CA 0.810 52.890 52.037 0.071 0.000 0.661 221 A CB -0.591 18.448 19.000 0.064 0.000 0.801 221 A HN 0.346 nan 8.150 nan 0.000 0.452 222 L N -0.541 120.742 121.223 0.100 0.000 2.291 222 L HA 0.164 4.504 4.340 0.000 0.000 0.214 222 L C 0.549 177.471 176.870 0.085 0.000 1.120 222 L CA 1.112 56.009 54.840 0.095 0.000 0.799 222 L CB -0.365 41.768 42.059 0.124 0.000 0.925 222 L HN 0.345 nan 8.230 nan 0.000 0.446 223 L N 1.932 123.210 121.223 0.092 0.000 2.353 223 L HA 0.355 4.695 4.340 0.000 0.000 0.269 223 L C -1.056 175.852 176.870 0.063 0.000 1.085 223 L CA -0.401 54.488 54.840 0.082 0.000 0.938 223 L CB 0.062 42.178 42.059 0.095 0.000 1.312 223 L HN 0.207 nan 8.230 nan 0.000 0.429 224 D N 2.253 122.685 120.400 0.053 0.000 2.684 224 D HA 0.488 5.128 4.640 0.000 0.000 0.233 224 D C -0.174 176.148 176.300 0.036 0.000 1.374 224 D CA 0.072 54.098 54.000 0.043 0.000 0.906 224 D CB 0.661 41.485 40.800 0.040 0.000 1.526 224 D HN 0.373 nan 8.370 nan 0.000 0.518 225 A N 2.041 124.882 122.820 0.035 0.000 3.512 225 A HA 0.180 4.500 4.320 0.000 0.000 0.183 225 A C -0.512 177.090 177.584 0.030 0.000 1.313 225 A CA 0.365 52.419 52.037 0.030 0.000 1.279 225 A CB -0.353 18.664 19.000 0.027 0.000 0.987 225 A HN 0.627 nan 8.150 nan 0.000 0.455 226 N N 0.000 118.721 118.700 0.034 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 53.071 53.050 0.035 0.000 0.885 226 N CB 0.000 38.504 38.487 0.028 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667