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 2wnl_1_E DATA FIRST_RESID -5 DATA SEQUENCE DDDDKLHSQA NLMRLKSDLF NRSPMYPGPT KDDPLTVTLG FTLQDIVKAD DATA SEQUENCE SSTNEVDLVY YEQQRWKLNS LMWDPNEYGN ITDFRTSAAD IWTPDITAYS DATA SEQUENCE STRPVQVLSP QIAVVTHDGS VMFIPAQRLS FMcDPTGVDS EEGATcAVKF DATA SEQUENCE GSWVYSGFEI DLKTDTDQVD LSSYYASSKY EILSATQTRQ VQHYSCCPEP DATA SEQUENCE YIDVNLVVKF RERR 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 -5 D HA 0.000 nan 4.640 nan 0.000 0.175 -5 D C 0.000 176.276 176.300 -0.039 0.000 2.045 -5 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 -5 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 -4 D N 1.059 121.442 120.400 -0.027 0.000 2.339 -4 D HA 0.018 4.658 4.640 -0.000 0.000 0.217 -4 D C 0.394 176.686 176.300 -0.013 0.000 1.050 -4 D CA 0.379 54.370 54.000 -0.016 0.000 0.856 -4 D CB 0.482 41.280 40.800 -0.003 0.000 0.922 -4 D HN 0.230 nan 8.370 nan 0.000 0.518 -3 D N 1.448 121.825 120.400 -0.039 0.000 2.178 -3 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 -3 D C 1.369 177.597 176.300 -0.119 0.000 0.980 -3 D CA 0.736 54.709 54.000 -0.046 0.000 0.842 -3 D CB -0.209 40.517 40.800 -0.123 0.000 0.948 -3 D HN 0.160 nan 8.370 nan 0.000 0.472 -2 D N 1.280 121.583 120.400 -0.161 0.000 2.149 -2 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 -2 D C 1.911 178.207 176.300 -0.006 0.000 1.001 -2 D CA 1.083 55.010 54.000 -0.122 0.000 0.849 -2 D CB -0.167 40.586 40.800 -0.079 0.000 0.939 -2 D HN 0.307 nan 8.370 nan 0.000 0.449 -1 K N 0.001 120.408 120.400 0.011 0.000 2.057 -1 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 -1 K C 2.342 178.982 176.600 0.067 0.000 1.050 -1 K CA 0.394 56.702 56.287 0.035 0.000 0.935 -1 K CB -0.134 32.380 32.500 0.023 0.000 0.715 -1 K HN 0.138 nan 8.250 nan 0.000 0.439 0 L N 0.361 121.643 121.223 0.097 0.000 2.083 0 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 0 L C 2.269 179.235 176.870 0.161 0.000 1.083 0 L CA 1.231 56.146 54.840 0.124 0.000 0.752 0 L CB -0.411 41.739 42.059 0.151 0.000 0.899 0 L HN 0.250 nan 8.230 nan 0.000 0.433 1 H N -0.856 118.212 119.070 -0.004 0.000 2.307 1 H HA -0.108 4.448 4.556 -0.000 0.000 0.303 1 H C 2.585 177.911 175.328 -0.002 0.000 1.073 1 H CA 1.486 57.531 56.048 -0.005 0.000 1.338 1 H CB -0.479 29.281 29.762 -0.003 0.000 1.389 1 H HN 0.332 nan 8.280 nan 0.000 0.503 2 S N 0.183 115.964 115.700 0.136 0.000 2.400 2 S HA -0.275 4.195 4.470 -0.000 0.000 0.232 2 S C 2.095 176.715 174.600 0.034 0.000 1.025 2 S CA 1.588 59.831 58.200 0.072 0.000 0.993 2 S CB -0.246 62.990 63.200 0.059 0.000 0.808 2 S HN 0.455 nan 8.310 nan 0.000 0.478 3 Q N 1.200 121.019 119.800 0.032 0.000 2.016 3 Q HA 0.043 4.383 4.340 -0.000 0.000 0.200 3 Q C 2.511 178.498 176.000 -0.021 0.000 0.978 3 Q CA 1.464 57.270 55.803 0.004 0.000 0.833 3 Q CB -0.585 28.161 28.738 0.013 0.000 0.895 3 Q HN 0.732 nan 8.270 nan 0.000 0.427 4 A N 0.989 123.793 122.820 -0.026 0.000 1.902 4 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 4 A C 1.784 179.338 177.584 -0.050 0.000 1.181 4 A CA 1.713 53.715 52.037 -0.058 0.000 0.623 4 A CB -0.750 18.182 19.000 -0.114 0.000 0.818 4 A HN 0.403 nan 8.150 nan 0.000 0.443 5 N N -0.211 118.475 118.700 -0.024 0.000 2.069 5 N HA -0.165 4.574 4.740 -0.000 0.000 0.191 5 N C 1.607 177.094 175.510 -0.038 0.000 1.031 5 N CA 1.662 54.721 53.050 0.016 0.000 0.852 5 N CB -0.581 37.937 38.487 0.051 0.000 1.018 5 N HN 0.419 nan 8.380 nan 0.000 0.423 6 L N 1.065 122.231 121.223 -0.095 0.000 2.056 6 L HA 0.041 4.380 4.340 -0.000 0.000 0.207 6 L C 2.169 178.885 176.870 -0.255 0.000 1.078 6 L CA 1.345 56.057 54.840 -0.212 0.000 0.749 6 L CB -0.501 41.472 42.059 -0.143 0.000 0.901 6 L HN 0.117 nan 8.230 nan 0.000 0.433 7 M N -1.368 118.143 119.600 -0.149 0.000 2.175 7 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 7 M C 2.404 178.620 176.300 -0.139 0.000 1.063 7 M CA 1.389 56.611 55.300 -0.130 0.000 1.119 7 M CB -0.416 32.141 32.600 -0.073 0.000 1.377 7 M HN 0.192 nan 8.290 nan 0.000 0.415 8 R N 0.572 121.010 120.500 -0.103 0.000 2.075 8 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 8 R C 2.164 178.399 176.300 -0.109 0.000 1.126 8 R CA 1.263 57.335 56.100 -0.046 0.000 0.963 8 R CB -0.313 30.012 30.300 0.041 0.000 0.858 8 R HN 0.267 nan 8.270 nan 0.000 0.435 9 L N 1.500 122.534 121.223 -0.316 0.000 2.027 9 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 9 L C 1.965 178.320 176.870 -0.858 0.000 1.074 9 L CA 1.868 56.189 54.840 -0.864 0.000 0.745 9 L CB -0.335 40.971 42.059 -1.255 0.000 0.898 9 L HN -0.025 nan 8.230 nan 0.000 0.433 10 K N -1.135 118.797 120.400 -0.781 0.000 2.032 10 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 10 K C 2.370 178.683 176.600 -0.479 0.000 1.048 10 K CA 1.585 57.415 56.287 -0.763 0.000 0.927 10 K CB -0.360 31.904 32.500 -0.394 0.000 0.712 10 K HN 0.376 nan 8.250 nan 0.000 0.441 11 S N 1.065 116.618 115.700 -0.246 0.000 2.356 11 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 11 S C 1.402 175.932 174.600 -0.116 0.000 1.032 11 S CA 1.690 59.830 58.200 -0.100 0.000 1.005 11 S CB -0.301 62.865 63.200 -0.057 0.000 0.867 11 S HN 0.212 nan 8.310 nan 0.000 0.449 12 D N 1.052 121.359 120.400 -0.156 0.000 2.182 12 D HA -0.047 4.592 4.640 -0.000 0.000 0.201 12 D C 1.864 178.078 176.300 -0.143 0.000 0.986 12 D CA 0.862 54.803 54.000 -0.097 0.000 0.847 12 D CB -0.256 40.531 40.800 -0.021 0.000 0.942 12 D HN 0.406 nan 8.370 nan 0.000 0.467 13 L N -1.116 119.911 121.223 -0.328 0.000 2.102 13 L HA 0.001 4.341 4.340 -0.000 0.000 0.202 13 L C 2.217 178.970 176.870 -0.194 0.000 1.076 13 L CA 0.684 55.316 54.840 -0.347 0.000 0.761 13 L CB -0.275 41.400 42.059 -0.641 0.000 0.921 13 L HN -0.006 nan 8.230 nan 0.000 0.444 14 F N -0.832 119.111 119.950 -0.012 0.000 2.188 14 F HA -0.020 4.507 4.527 -0.000 0.000 0.289 14 F C 2.467 178.278 175.800 0.018 0.000 1.082 14 F CA 0.236 58.248 58.000 0.020 0.000 1.282 14 F CB -0.261 38.747 39.000 0.013 0.000 1.060 14 F HN 0.014 nan 8.300 nan 0.000 0.493 15 N N 0.455 119.262 118.700 0.178 0.000 2.083 15 N HA -0.080 4.660 4.740 -0.000 0.000 0.190 15 N C 1.947 177.501 175.510 0.073 0.000 1.047 15 N CA 0.855 53.969 53.050 0.107 0.000 0.845 15 N CB -0.338 38.191 38.487 0.069 0.000 1.025 15 N HN -0.004 nan 8.380 nan 0.000 0.428 16 R N 0.830 121.359 120.500 0.047 0.000 2.200 16 R HA 0.082 4.422 4.340 -0.000 0.000 0.234 16 R C 0.241 176.570 176.300 0.050 0.000 1.127 16 R CA 0.388 56.511 56.100 0.039 0.000 0.989 16 R CB -0.272 30.044 30.300 0.026 0.000 0.869 16 R HN 0.142 nan 8.270 nan 0.000 0.459 17 S N 0.332 116.072 115.700 0.066 0.000 2.607 17 S HA 0.488 4.957 4.470 -0.000 0.000 0.303 17 S C -2.496 172.162 174.600 0.096 0.000 1.086 17 S CA -1.236 57.009 58.200 0.076 0.000 0.995 17 S CB 2.330 65.576 63.200 0.076 0.000 1.084 17 S HN -0.044 nan 8.310 nan 0.000 0.507 18 P HA 0.142 nan 4.420 nan 0.000 0.269 18 P C 0.142 177.524 177.300 0.136 0.000 1.209 18 P CA -0.374 62.784 63.100 0.097 0.000 0.776 18 P CB 0.238 31.985 31.700 0.078 0.000 0.876 19 M N 2.065 121.752 119.600 0.144 0.000 2.184 19 M HA 0.141 4.621 4.480 -0.000 0.000 0.296 19 M C -0.445 175.981 176.300 0.210 0.000 1.165 19 M CA 0.005 55.421 55.300 0.194 0.000 1.175 19 M CB 0.012 32.715 32.600 0.171 0.000 1.392 19 M HN 0.282 nan 8.290 nan 0.000 0.457 20 Y N 2.501 122.861 120.300 0.099 0.000 2.402 20 Y HA 0.222 4.772 4.550 -0.000 0.000 0.333 20 Y C -1.538 174.357 175.900 -0.008 0.000 1.076 20 Y CA -1.642 56.462 58.100 0.007 0.000 1.299 20 Y CB 0.775 39.221 38.460 -0.024 0.000 1.197 20 Y HN 0.545 nan 8.280 nan 0.000 0.517 21 P HA 0.214 nan 4.420 nan 0.000 0.249 21 P C 0.039 177.014 177.300 -0.541 0.000 1.229 21 P CA 1.066 63.977 63.100 -0.316 0.000 0.788 21 P CB 0.459 32.033 31.700 -0.211 0.000 1.072 22 G N 1.029 108.934 108.800 -1.493 0.000 2.555 22 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 22 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 22 G C -3.274 170.941 174.900 -1.142 0.000 1.275 22 G CA -0.834 43.365 45.100 -1.501 0.000 0.871 22 G HN -0.005 nan 8.290 nan 0.000 0.603 23 P HA 0.488 nan 4.420 nan 0.000 0.272 23 P C 0.261 177.416 177.300 -0.241 0.000 1.240 23 P CA 0.632 63.465 63.100 -0.446 0.000 0.791 23 P CB 1.267 32.677 31.700 -0.482 0.000 0.978 24 T N -3.216 111.271 114.554 -0.112 0.000 2.841 24 T HA 0.356 4.706 4.350 -0.000 0.000 0.296 24 T C 0.974 175.678 174.700 0.006 0.000 1.166 24 T CA -0.864 61.227 62.100 -0.016 0.000 1.007 24 T CB 1.471 70.325 68.868 -0.024 0.000 1.253 24 T HN 0.182 nan 8.240 nan 0.000 0.511 25 K N -0.005 120.412 120.400 0.029 0.000 2.152 25 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 25 K C 1.300 177.901 176.600 0.002 0.000 1.048 25 K CA 1.717 58.020 56.287 0.027 0.000 0.933 25 K CB -0.131 32.370 32.500 0.001 0.000 0.721 25 K HN 0.527 nan 8.250 nan 0.000 0.447 26 D N 0.518 120.914 120.400 -0.007 0.000 2.162 26 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 26 D C 0.266 176.564 176.300 -0.003 0.000 0.967 26 D CA 1.132 55.127 54.000 -0.009 0.000 0.840 26 D CB 0.021 40.815 40.800 -0.010 0.000 0.972 26 D HN 0.167 nan 8.370 nan 0.000 0.482 27 D N 0.570 120.968 120.400 -0.004 0.000 2.634 27 D HA 0.154 4.794 4.640 -0.000 0.000 0.318 27 D C -2.569 173.725 176.300 -0.010 0.000 1.226 27 D CA -1.985 52.015 54.000 0.001 0.000 0.899 27 D CB 1.035 41.842 40.800 0.012 0.000 1.025 27 D HN -0.077 nan 8.370 nan 0.000 0.501 28 P HA 0.185 nan 4.420 nan 0.000 0.274 28 P C -0.769 176.514 177.300 -0.027 0.000 1.237 28 P CA -0.605 62.483 63.100 -0.020 0.000 0.793 28 P CB 1.553 33.263 31.700 0.018 0.000 0.977 29 L N 1.141 122.332 121.223 -0.055 0.000 2.381 29 L HA 0.382 4.722 4.340 -0.000 0.000 0.274 29 L C -0.436 176.435 176.870 0.001 0.000 0.988 29 L CA -0.321 54.493 54.840 -0.044 0.000 0.824 29 L CB 1.793 43.777 42.059 -0.124 0.000 1.263 29 L HN 0.256 nan 8.230 nan 0.000 0.410 30 T N 4.091 118.669 114.554 0.040 0.000 2.728 30 T HA 0.394 4.744 4.350 -0.000 0.000 0.296 30 T C -0.289 174.485 174.700 0.123 0.000 0.940 30 T CA -0.213 61.925 62.100 0.063 0.000 1.013 30 T CB 0.986 69.882 68.868 0.048 0.000 0.912 30 T HN 0.261 nan 8.240 nan 0.000 0.484 31 V N 4.377 124.366 119.914 0.125 0.000 2.435 31 V HA 0.456 4.575 4.120 -0.000 0.000 0.290 31 V C 0.424 176.594 176.094 0.127 0.000 1.030 31 V CA -0.733 61.679 62.300 0.185 0.000 0.881 31 V CB 1.947 33.866 31.823 0.160 0.000 0.983 31 V HN 0.875 nan 8.190 nan 0.000 0.445 32 T N 6.468 121.100 114.554 0.130 0.000 2.824 32 T HA 0.698 5.048 4.350 -0.000 0.000 0.280 32 T C -0.459 174.256 174.700 0.025 0.000 0.995 32 T CA -0.316 61.821 62.100 0.061 0.000 1.009 32 T CB 1.018 69.912 68.868 0.042 0.000 0.955 32 T HN 0.343 nan 8.240 nan 0.000 0.452 33 L N 2.132 123.334 121.223 -0.034 0.000 2.362 33 L HA 0.830 5.170 4.340 -0.000 0.000 0.271 33 L C 0.362 177.107 176.870 -0.209 0.000 1.002 33 L CA -0.832 53.910 54.840 -0.163 0.000 0.818 33 L CB 2.125 44.070 42.059 -0.189 0.000 1.298 33 L HN 0.816 nan 8.230 nan 0.000 0.420 34 G N 1.827 110.414 108.800 -0.354 0.000 2.740 34 G HA2 0.643 4.603 3.960 -0.000 0.000 0.296 34 G HA3 0.643 4.603 3.960 -0.000 0.000 0.296 34 G C -1.615 173.020 174.900 -0.441 0.000 1.439 34 G CA -0.292 44.647 45.100 -0.268 0.000 1.066 34 G HN 0.210 nan 8.290 nan 0.000 0.527 35 F N 0.966 120.827 119.950 -0.148 0.000 2.421 35 F HA 0.570 5.097 4.527 -0.000 0.000 0.337 35 F C 0.677 176.381 175.800 -0.160 0.000 1.105 35 F CA -0.469 57.415 58.000 -0.193 0.000 1.049 35 F CB 2.782 41.587 39.000 -0.324 0.000 1.139 35 F HN 0.221 nan 8.300 nan 0.000 0.479 36 T N 4.857 119.380 114.554 -0.051 0.000 2.842 36 T HA 0.325 4.675 4.350 -0.000 0.000 0.308 36 T C -0.823 173.752 174.700 -0.208 0.000 1.041 36 T CA -0.436 61.525 62.100 -0.231 0.000 0.964 36 T CB 0.666 69.172 68.868 -0.603 0.000 0.972 36 T HN 0.296 nan 8.240 nan 0.000 0.460 37 L N 4.032 125.242 121.223 -0.021 0.000 2.313 37 L HA 0.340 4.680 4.340 -0.000 0.000 0.282 37 L C 1.128 178.089 176.870 0.152 0.000 1.092 37 L CA 0.470 55.375 54.840 0.108 0.000 0.831 37 L CB 0.658 42.804 42.059 0.145 0.000 1.159 37 L HN 0.624 nan 8.230 nan 0.000 0.442 38 Q N 2.005 121.844 119.800 0.065 0.000 2.304 38 Q HA 0.175 4.515 4.340 -0.000 0.000 0.204 38 Q C -0.398 175.438 176.000 -0.274 0.000 0.936 38 Q CA 0.498 56.269 55.803 -0.053 0.000 0.878 38 Q CB 0.726 29.436 28.738 -0.046 0.000 0.983 38 Q HN 0.679 nan 8.270 nan 0.000 0.516 39 D N -0.885 119.444 120.400 -0.119 0.000 2.769 39 D HA 0.285 4.925 4.640 -0.000 0.000 0.219 39 D C -1.579 174.793 176.300 0.119 0.000 1.245 39 D CA -0.399 53.500 54.000 -0.167 0.000 0.801 39 D CB 1.618 42.358 40.800 -0.100 0.000 1.598 39 D HN -0.050 nan 8.370 nan 0.000 0.485 40 I N 3.907 124.626 120.570 0.249 0.000 2.291 40 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 40 I C 1.308 177.554 176.117 0.217 0.000 1.050 40 I CA -0.474 60.918 61.300 0.152 0.000 1.245 40 I CB 1.494 39.493 38.000 -0.001 0.000 1.405 40 I HN 0.266 nan 8.210 nan 0.000 0.478 41 V N 5.386 125.380 119.914 0.134 0.000 2.535 41 V HA 0.047 4.167 4.120 -0.000 0.000 0.246 41 V C 0.845 177.053 176.094 0.189 0.000 1.045 41 V CA 1.247 63.636 62.300 0.148 0.000 1.058 41 V CB -0.290 31.578 31.823 0.075 0.000 0.689 41 V HN 0.645 nan 8.190 nan 0.000 0.461 42 K N -0.382 120.090 120.400 0.120 0.000 2.557 42 K HA 0.626 4.946 4.320 -0.000 0.000 0.257 42 K C -1.792 174.800 176.600 -0.013 0.000 0.933 42 K CA -0.235 56.122 56.287 0.117 0.000 0.820 42 K CB 2.344 34.891 32.500 0.079 0.000 1.330 42 K HN 0.117 nan 8.250 nan 0.000 0.432 43 A N 2.892 125.723 122.820 0.018 0.000 2.319 43 A HA 0.362 4.682 4.320 -0.000 0.000 0.310 43 A C -1.313 176.291 177.584 0.034 0.000 1.152 43 A CA -0.584 51.432 52.037 -0.035 0.000 0.783 43 A CB 1.082 20.049 19.000 -0.056 0.000 1.184 43 A HN 0.608 nan 8.150 nan 0.000 0.474 44 D N 2.466 122.861 120.400 -0.007 0.000 2.392 44 D HA 0.284 4.924 4.640 -0.000 0.000 0.228 44 D C 0.984 177.280 176.300 -0.006 0.000 1.074 44 D CA 0.163 54.165 54.000 0.004 0.000 0.838 44 D CB 1.414 42.209 40.800 -0.009 0.000 1.067 44 D HN 0.425 nan 8.370 nan 0.000 0.511 45 S N 1.281 116.987 115.700 0.010 0.000 2.631 45 S HA -0.042 4.428 4.470 -0.000 0.000 0.217 45 S C 1.419 176.018 174.600 -0.002 0.000 0.958 45 S CA 0.242 58.443 58.200 0.002 0.000 0.920 45 S CB -0.093 63.114 63.200 0.012 0.000 0.776 45 S HN 0.313 nan 8.310 nan 0.000 0.517 46 S N 1.240 116.939 115.700 -0.001 0.000 2.470 46 S HA 0.005 4.475 4.470 -0.000 0.000 0.222 46 S C 1.638 176.232 174.600 -0.010 0.000 1.024 46 S CA 0.639 58.837 58.200 -0.003 0.000 0.931 46 S CB -0.590 62.611 63.200 0.001 0.000 0.791 46 S HN 0.685 nan 8.310 nan 0.000 0.513 47 T N -1.930 112.614 114.554 -0.017 0.000 3.040 47 T HA 0.284 4.634 4.350 -0.000 0.000 0.266 47 T C 0.087 174.764 174.700 -0.038 0.000 1.005 47 T CA -0.226 61.859 62.100 -0.024 0.000 0.906 47 T CB -0.453 68.401 68.868 -0.024 0.000 1.082 47 T HN 0.177 nan 8.240 nan 0.000 0.531 48 N N 2.145 120.819 118.700 -0.044 0.000 2.696 48 N HA -0.127 4.613 4.740 -0.000 0.000 0.256 48 N C -0.941 174.500 175.510 -0.116 0.000 1.031 48 N CA 0.837 53.847 53.050 -0.066 0.000 0.730 48 N CB -1.216 37.240 38.487 -0.052 0.000 0.894 48 N HN 0.764 nan 8.380 nan 0.000 0.544 49 E N -0.696 119.427 120.200 -0.128 0.000 2.238 49 E HA 0.647 4.997 4.350 -0.000 0.000 0.267 49 E C -0.589 175.871 176.600 -0.234 0.000 0.887 49 E CA -0.864 55.420 56.400 -0.193 0.000 0.769 49 E CB 2.276 31.908 29.700 -0.112 0.000 1.187 49 E HN -0.030 nan 8.360 nan 0.000 0.416 50 V N 2.387 122.052 119.914 -0.415 0.000 2.680 50 V HA 0.304 4.424 4.120 -0.000 0.000 0.309 50 V C -1.015 174.977 176.094 -0.170 0.000 1.052 50 V CA -0.903 61.187 62.300 -0.350 0.000 0.908 50 V CB 2.131 33.656 31.823 -0.497 0.000 1.001 50 V HN 0.636 nan 8.190 nan 0.000 0.431 51 D N 4.029 124.403 120.400 -0.044 0.000 2.303 51 D HA 0.630 5.269 4.640 -0.000 0.000 0.236 51 D C -0.614 175.750 176.300 0.106 0.000 1.068 51 D CA -0.028 54.011 54.000 0.066 0.000 0.830 51 D CB 1.683 42.508 40.800 0.042 0.000 1.109 51 D HN 0.286 nan 8.370 nan 0.000 0.496 52 L N 1.385 122.729 121.223 0.202 0.000 2.342 52 L HA 0.621 4.960 4.340 -0.000 0.000 0.271 52 L C -0.490 176.481 176.870 0.169 0.000 1.008 52 L CA -1.240 53.732 54.840 0.219 0.000 0.818 52 L CB 2.060 44.316 42.059 0.329 0.000 1.296 52 L HN -0.016 nan 8.230 nan 0.000 0.427 53 V N 2.728 122.713 119.914 0.119 0.000 2.409 53 V HA 0.510 4.630 4.120 -0.000 0.000 0.291 53 V C -0.961 175.178 176.094 0.074 0.000 1.020 53 V CA -0.544 61.753 62.300 -0.005 0.000 0.848 53 V CB 1.152 32.955 31.823 -0.034 0.000 0.990 53 V HN 0.677 nan 8.190 nan 0.000 0.430 54 Y N 3.576 123.894 120.300 0.029 0.000 2.638 54 Y HA 0.827 5.377 4.550 -0.000 0.000 0.335 54 Y C -1.283 174.643 175.900 0.045 0.000 1.155 54 Y CA -2.098 55.991 58.100 -0.018 0.000 1.046 54 Y CB 1.406 39.881 38.460 0.026 0.000 1.303 54 Y HN 0.599 nan 8.280 nan 0.000 0.460 55 Y N -0.664 119.758 120.300 0.204 0.000 2.393 55 Y HA 0.684 5.234 4.550 -0.000 0.000 0.341 55 Y C -0.568 175.403 175.900 0.118 0.000 0.988 55 Y CA -1.535 56.615 58.100 0.083 0.000 1.078 55 Y CB 1.932 40.368 38.460 -0.040 0.000 1.203 55 Y HN 0.791 nan 8.280 nan 0.000 0.453 56 E N 3.565 123.858 120.200 0.156 0.000 2.102 56 E HA 0.173 4.522 4.350 -0.000 0.000 0.263 56 E C -1.250 175.215 176.600 -0.225 0.000 0.894 56 E CA -0.738 55.529 56.400 -0.222 0.000 0.746 56 E CB 1.138 30.707 29.700 -0.217 0.000 1.129 56 E HN 0.880 nan 8.360 nan 0.000 0.416 57 Q N 3.539 123.201 119.800 -0.230 0.000 2.304 57 Q HA 0.121 4.461 4.340 -0.000 0.000 0.260 57 Q C -0.921 175.016 176.000 -0.105 0.000 0.965 57 Q CA 0.066 55.795 55.803 -0.123 0.000 0.898 57 Q CB 0.927 29.621 28.738 -0.073 0.000 1.196 57 Q HN 0.549 nan 8.270 nan 0.000 0.402 58 Q N 3.184 123.005 119.800 0.034 0.000 2.337 58 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 58 Q C -1.066 175.106 176.000 0.288 0.000 1.043 58 Q CA -0.861 55.070 55.803 0.214 0.000 0.794 58 Q CB 2.213 31.197 28.738 0.410 0.000 1.281 58 Q HN 0.308 nan 8.270 nan 0.000 0.446 59 R N 2.620 123.314 120.500 0.323 0.000 2.510 59 R HA 0.423 4.763 4.340 -0.000 0.000 0.294 59 R C -2.033 174.465 176.300 0.331 0.000 1.056 59 R CA -0.327 55.867 56.100 0.158 0.000 0.918 59 R CB 1.260 31.591 30.300 0.051 0.000 1.187 59 R HN 0.810 nan 8.270 nan 0.000 0.437 60 W N 2.470 123.791 121.300 0.035 0.000 3.075 60 W HA 0.597 5.257 4.660 -0.000 0.000 0.334 60 W C -1.481 175.025 176.519 -0.022 0.000 1.243 60 W CA -0.960 56.401 57.345 0.026 0.000 1.170 60 W CB 1.153 30.671 29.460 0.097 0.000 1.452 60 W HN 0.225 nan 8.180 nan 0.000 0.572 61 K N 2.503 122.964 120.400 0.102 0.000 2.397 61 K HA 0.642 4.962 4.320 -0.000 0.000 0.253 61 K C -1.669 174.916 176.600 -0.024 0.000 0.932 61 K CA -0.659 55.599 56.287 -0.048 0.000 0.795 61 K CB 1.506 33.965 32.500 -0.068 0.000 1.159 61 K HN 0.785 nan 8.250 nan 0.000 0.424 62 L N 3.624 124.797 121.223 -0.082 0.000 2.362 62 L HA 0.372 4.712 4.340 -0.000 0.000 0.271 62 L C 0.937 177.753 176.870 -0.091 0.000 1.002 62 L CA -0.680 54.074 54.840 -0.143 0.000 0.818 62 L CB 1.959 43.898 42.059 -0.201 0.000 1.298 62 L HN 0.781 nan 8.230 nan 0.000 0.420 63 N N 0.145 118.798 118.700 -0.078 0.000 2.300 63 N HA -0.160 4.580 4.740 -0.000 0.000 0.179 63 N C 1.782 177.295 175.510 0.005 0.000 1.016 63 N CA 0.843 53.875 53.050 -0.029 0.000 0.876 63 N CB 0.191 38.668 38.487 -0.017 0.000 0.979 63 N HN 0.702 nan 8.380 nan 0.000 0.432 64 S N 0.916 116.615 115.700 -0.002 0.000 2.461 64 S HA -0.088 4.382 4.470 -0.000 0.000 0.246 64 S C 1.162 175.806 174.600 0.074 0.000 1.007 64 S CA 0.935 59.163 58.200 0.046 0.000 0.976 64 S CB -0.140 63.098 63.200 0.063 0.000 0.763 64 S HN 0.276 nan 8.310 nan 0.000 0.508 65 L N 0.477 121.742 121.223 0.070 0.000 3.202 65 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 65 L C 0.001 176.995 176.870 0.207 0.000 1.268 65 L CA -0.299 54.627 54.840 0.142 0.000 1.034 65 L CB 0.225 42.357 42.059 0.122 0.000 1.407 65 L HN 0.260 nan 8.230 nan 0.000 0.581 66 M N 0.435 120.122 119.600 0.145 0.000 2.409 66 M HA 0.454 4.934 4.480 -0.000 0.000 0.329 66 M C -0.993 175.472 176.300 0.276 0.000 1.180 66 M CA -0.348 55.008 55.300 0.093 0.000 1.053 66 M CB 1.650 34.253 32.600 0.004 0.000 1.586 66 M HN 0.177 nan 8.290 nan 0.000 0.461 67 W N 0.400 121.739 121.300 0.065 0.000 3.146 67 W HA 0.470 5.130 4.660 -0.000 0.000 0.319 67 W C -2.020 174.573 176.519 0.124 0.000 1.258 67 W CA -0.902 56.491 57.345 0.080 0.000 1.189 67 W CB 0.438 29.871 29.460 -0.045 0.000 1.412 67 W HN 0.398 nan 8.180 nan 0.000 0.567 68 D N 2.929 123.527 120.400 0.329 0.000 2.313 68 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 68 D C -1.439 175.054 176.300 0.323 0.000 1.142 68 D CA -2.294 51.801 54.000 0.158 0.000 0.847 68 D CB 1.996 42.875 40.800 0.131 0.000 1.082 68 D HN 0.078 nan 8.370 nan 0.000 0.480 69 P HA -0.146 nan 4.420 nan 0.000 0.217 69 P C 0.945 178.363 177.300 0.196 0.000 1.148 69 P CA 0.858 64.086 63.100 0.214 0.000 0.834 69 P CB 0.391 32.048 31.700 -0.071 0.000 0.783 70 N N -0.236 118.519 118.700 0.092 0.000 2.104 70 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 70 N C 1.419 176.947 175.510 0.029 0.000 1.024 70 N CA 1.176 54.256 53.050 0.049 0.000 0.853 70 N CB -0.688 37.806 38.487 0.012 0.000 1.008 70 N HN 0.334 nan 8.380 nan 0.000 0.424 71 E N -1.139 119.079 120.200 0.029 0.000 2.472 71 E HA -0.103 4.247 4.350 -0.000 0.000 0.200 71 E C -0.133 176.180 176.600 -0.477 0.000 1.046 71 E CA 0.549 56.825 56.400 -0.205 0.000 0.871 71 E CB 0.059 29.620 29.700 -0.231 0.000 0.806 71 E HN 0.497 nan 8.360 nan 0.000 0.533 72 Y N -0.842 119.488 120.300 0.050 0.000 2.734 72 Y HA 0.283 4.833 4.550 -0.000 0.000 0.251 72 Y C 0.850 176.762 175.900 0.020 0.000 1.049 72 Y CA -0.237 57.866 58.100 0.005 0.000 1.103 72 Y CB 1.228 39.661 38.460 -0.044 0.000 1.201 72 Y HN 0.008 nan 8.280 nan 0.000 0.618 73 G N 1.634 110.501 108.800 0.112 0.000 2.198 73 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.260 73 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.260 73 G C 0.533 175.496 174.900 0.105 0.000 1.025 73 G CA 0.782 45.938 45.100 0.092 0.000 0.769 73 G HN 0.684 nan 8.290 nan 0.000 0.507 74 N N -2.000 116.775 118.700 0.125 0.000 2.782 74 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 74 N C 0.354 175.955 175.510 0.151 0.000 1.101 74 N CA 1.243 54.358 53.050 0.109 0.000 0.764 74 N CB -1.503 37.022 38.487 0.063 0.000 1.122 74 N HN 0.848 nan 8.380 nan 0.000 0.561 75 I N 0.800 121.505 120.570 0.224 0.000 2.517 75 I HA 0.021 4.191 4.170 -0.000 0.000 0.285 75 I C 1.728 178.119 176.117 0.458 0.000 1.106 75 I CA 0.777 62.241 61.300 0.273 0.000 1.402 75 I CB 0.732 38.843 38.000 0.185 0.000 1.399 75 I HN 0.341 nan 8.210 nan 0.000 0.535 76 T N 0.194 114.970 114.554 0.369 0.000 3.014 76 T HA 0.177 4.527 4.350 -0.000 0.000 0.250 76 T C -0.053 174.941 174.700 0.489 0.000 1.060 76 T CA -0.129 62.195 62.100 0.374 0.000 1.040 76 T CB -0.049 68.955 68.868 0.227 0.000 0.971 76 T HN 0.717 nan 8.240 nan 0.000 0.497 77 D N 0.691 121.405 120.400 0.524 0.000 2.725 77 D HA 0.520 5.160 4.640 -0.000 0.000 0.292 77 D C -1.000 175.566 176.300 0.443 0.000 1.288 77 D CA -1.239 53.054 54.000 0.489 0.000 0.784 77 D CB 0.456 41.361 40.800 0.175 0.000 1.308 77 D HN 0.322 nan 8.370 nan 0.000 0.429 78 F N -2.880 117.154 119.950 0.141 0.000 2.713 78 F HA 0.822 5.349 4.527 -0.000 0.000 0.311 78 F C -1.085 174.743 175.800 0.046 0.000 1.141 78 F CA -1.278 56.746 58.000 0.041 0.000 0.939 78 F CB 1.305 40.268 39.000 -0.062 0.000 1.325 78 F HN 0.194 nan 8.300 nan 0.000 0.453 79 R N 0.817 121.412 120.500 0.159 0.000 2.428 79 R HA 0.791 5.130 4.340 -0.000 0.000 0.294 79 R C -0.698 175.725 176.300 0.205 0.000 1.000 79 R CA -0.498 55.644 56.100 0.071 0.000 0.960 79 R CB 1.732 32.078 30.300 0.076 0.000 1.076 79 R HN 0.917 nan 8.270 nan 0.000 0.475 80 T N -0.241 114.385 114.554 0.121 0.000 2.821 80 T HA 0.279 4.628 4.350 -0.000 0.000 0.306 80 T C -0.978 173.761 174.700 0.065 0.000 1.313 80 T CA -0.566 61.641 62.100 0.178 0.000 1.012 80 T CB 1.267 70.367 68.868 0.386 0.000 1.298 80 T HN 0.457 nan 8.240 nan 0.000 0.502 81 S N 1.338 117.056 115.700 0.030 0.000 2.549 81 S HA 0.371 4.841 4.470 -0.000 0.000 0.286 81 S C 1.596 176.156 174.600 -0.068 0.000 1.314 81 S CA 0.234 58.424 58.200 -0.017 0.000 1.062 81 S CB 0.253 63.431 63.200 -0.035 0.000 0.865 81 S HN 0.868 nan 8.310 nan 0.000 0.498 82 A N 4.623 127.383 122.820 -0.101 0.000 2.125 82 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 82 A C 2.137 179.623 177.584 -0.163 0.000 1.156 82 A CA 1.535 53.437 52.037 -0.224 0.000 0.671 82 A CB -0.856 17.891 19.000 -0.422 0.000 0.794 82 A HN 1.149 nan 8.150 nan 0.000 0.459 83 A N -0.618 122.135 122.820 -0.112 0.000 2.206 83 A HA 0.033 4.353 4.320 -0.000 0.000 0.211 83 A C 1.150 178.660 177.584 -0.122 0.000 1.158 83 A CA 1.166 53.145 52.037 -0.096 0.000 0.761 83 A CB -0.212 18.746 19.000 -0.070 0.000 0.801 83 A HN 0.358 nan 8.150 nan 0.000 0.473 84 D N -0.203 120.087 120.400 -0.183 0.000 2.339 84 D HA 0.214 4.854 4.640 -0.000 0.000 0.217 84 D C 0.551 176.690 176.300 -0.268 0.000 1.050 84 D CA 0.464 54.247 54.000 -0.361 0.000 0.856 84 D CB 0.099 40.509 40.800 -0.650 0.000 0.922 84 D HN 0.729 nan 8.370 nan 0.000 0.518 85 I N -5.278 115.267 120.570 -0.042 0.000 3.195 85 I HA 0.480 4.649 4.170 -0.000 0.000 0.313 85 I C -1.094 175.152 176.117 0.216 0.000 1.237 85 I CA -1.544 59.855 61.300 0.166 0.000 0.963 85 I CB 1.720 39.882 38.000 0.269 0.000 1.278 85 I HN -0.234 nan 8.210 nan 0.000 0.460 86 W N 3.283 124.690 121.300 0.179 0.000 2.190 86 W HA 0.586 5.246 4.660 -0.000 0.000 0.330 86 W C -0.534 176.035 176.519 0.084 0.000 1.299 86 W CA 0.720 58.151 57.345 0.143 0.000 1.215 86 W CB 1.025 30.643 29.460 0.263 0.000 1.147 86 W HN 0.751 nan 8.180 nan 0.000 0.563 87 T N 4.685 118.668 114.554 -0.952 0.000 2.900 87 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 87 T C -2.688 170.890 174.700 -1.870 0.000 1.044 87 T CA -2.119 59.297 62.100 -1.140 0.000 0.995 87 T CB 1.622 70.171 68.868 -0.532 0.000 1.072 87 T HN 0.293 nan 8.240 nan 0.000 0.473 88 P HA 0.225 nan 4.420 nan 0.000 0.275 88 P C -0.246 176.847 177.300 -0.345 0.000 1.227 88 P CA -0.230 62.331 63.100 -0.899 0.000 0.781 88 P CB 0.599 32.035 31.700 -0.439 0.000 0.906 89 D N 2.867 123.218 120.400 -0.081 0.000 3.085 89 D HA 0.035 4.675 4.640 -0.000 0.000 0.243 89 D C 0.180 176.589 176.300 0.182 0.000 1.232 89 D CA -0.280 53.760 54.000 0.066 0.000 0.913 89 D CB -0.402 40.498 40.800 0.166 0.000 1.108 89 D HN 0.089 nan 8.370 nan 0.000 0.468 90 I N 1.480 122.141 120.570 0.152 0.000 2.587 90 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 90 I C 0.598 176.893 176.117 0.296 0.000 1.134 90 I CA 0.355 61.800 61.300 0.243 0.000 1.410 90 I CB 0.022 38.142 38.000 0.200 0.000 1.392 90 I HN -0.001 nan 8.210 nan 0.000 0.545 91 T N 5.256 120.036 114.554 0.377 0.000 2.893 91 T HA 0.623 4.973 4.350 -0.000 0.000 0.291 91 T C 0.035 174.924 174.700 0.316 0.000 1.028 91 T CA -0.614 61.675 62.100 0.316 0.000 0.995 91 T CB 2.034 71.042 68.868 0.234 0.000 1.051 91 T HN 0.673 nan 8.240 nan 0.000 0.470 92 A N 1.466 124.340 122.820 0.090 0.000 2.450 92 A HA 0.419 4.739 4.320 -0.000 0.000 0.255 92 A C 0.089 177.710 177.584 0.060 0.000 1.096 92 A CA -0.090 51.777 52.037 -0.283 0.000 0.778 92 A CB -0.126 18.646 19.000 -0.380 0.000 1.031 92 A HN 0.908 nan 8.150 nan 0.000 0.494 93 Y N 1.547 121.735 120.300 -0.187 0.000 2.523 93 Y HA 0.040 4.590 4.550 -0.000 0.000 0.279 93 Y C 1.739 177.637 175.900 -0.003 0.000 1.139 93 Y CA 0.826 58.928 58.100 0.004 0.000 1.296 93 Y CB 0.257 38.751 38.460 0.058 0.000 1.045 93 Y HN 0.725 nan 8.280 nan 0.000 0.538 94 S N -1.866 113.883 115.700 0.082 0.000 2.977 94 S HA 0.206 4.675 4.470 -0.000 0.000 0.250 94 S C 0.166 174.817 174.600 0.084 0.000 1.005 94 S CA -0.479 57.770 58.200 0.081 0.000 1.081 94 S CB -0.687 62.582 63.200 0.115 0.000 1.018 94 S HN 0.134 nan 8.310 nan 0.000 0.539 95 S N 1.465 117.185 115.700 0.033 0.000 2.579 95 S HA 0.338 4.808 4.470 -0.000 0.000 0.275 95 S C 1.086 175.708 174.600 0.036 0.000 1.345 95 S CA 0.375 58.610 58.200 0.058 0.000 1.031 95 S CB 0.849 64.058 63.200 0.015 0.000 0.892 95 S HN 0.647 nan 8.310 nan 0.000 0.529 96 T N -1.483 113.095 114.554 0.041 0.000 2.985 96 T HA 0.355 4.705 4.350 -0.000 0.000 0.254 96 T C 0.499 175.199 174.700 -0.000 0.000 1.021 96 T CA -0.464 61.641 62.100 0.009 0.000 0.957 96 T CB -0.003 68.863 68.868 -0.003 0.000 1.047 96 T HN 0.536 nan 8.240 nan 0.000 0.511 97 R N 1.265 121.771 120.500 0.009 0.000 2.808 97 R HA 0.556 4.896 4.340 -0.000 0.000 0.272 97 R C -3.209 173.090 176.300 -0.002 0.000 0.995 97 R CA -2.206 53.895 56.100 0.001 0.000 0.917 97 R CB 0.715 31.021 30.300 0.010 0.000 1.217 97 R HN 0.069 nan 8.270 nan 0.000 0.471 98 P HA 0.048 nan 4.420 nan 0.000 0.265 98 P C -0.177 177.126 177.300 0.004 0.000 1.193 98 P CA -0.224 62.866 63.100 -0.018 0.000 0.765 98 P CB 0.476 32.161 31.700 -0.025 0.000 0.823 99 V N 4.359 124.283 119.914 0.016 0.000 2.673 99 V HA -0.052 4.068 4.120 -0.000 0.000 0.303 99 V C 0.655 176.757 176.094 0.013 0.000 1.046 99 V CA 0.612 62.935 62.300 0.038 0.000 1.126 99 V CB 0.094 31.963 31.823 0.076 0.000 0.934 99 V HN 0.508 nan 8.190 nan 0.000 0.487 100 Q N 3.428 123.227 119.800 -0.001 0.000 2.325 100 Q HA 0.440 4.780 4.340 -0.000 0.000 0.262 100 Q C -0.955 175.023 176.000 -0.036 0.000 0.968 100 Q CA -0.568 55.225 55.803 -0.017 0.000 0.877 100 Q CB 2.059 30.786 28.738 -0.018 0.000 1.253 100 Q HN 0.619 nan 8.270 nan 0.000 0.448 101 V N 5.261 125.159 119.914 -0.026 0.000 2.408 101 V HA 0.081 4.201 4.120 -0.000 0.000 0.267 101 V C 0.885 176.954 176.094 -0.042 0.000 1.047 101 V CA 0.083 62.362 62.300 -0.035 0.000 0.937 101 V CB 0.681 32.500 31.823 -0.007 0.000 0.999 101 V HN 0.815 nan 8.190 nan 0.000 0.472 102 L N 3.708 124.893 121.223 -0.064 0.000 2.585 102 L HA 0.201 4.540 4.340 -0.000 0.000 0.226 102 L C 0.956 177.793 176.870 -0.055 0.000 1.113 102 L CA 0.301 55.105 54.840 -0.059 0.000 0.876 102 L CB 0.168 42.184 42.059 -0.071 0.000 1.072 102 L HN 0.801 nan 8.230 nan 0.000 0.468 103 S N -1.486 114.179 115.700 -0.058 0.000 2.632 103 S HA 0.703 5.173 4.470 -0.000 0.000 0.289 103 S C -2.782 171.803 174.600 -0.024 0.000 1.115 103 S CA -1.388 56.776 58.200 -0.059 0.000 0.889 103 S CB 1.632 64.770 63.200 -0.103 0.000 1.116 103 S HN -0.221 nan 8.310 nan 0.000 0.486 104 P HA 0.348 nan 4.420 nan 0.000 0.271 104 P C -0.932 176.426 177.300 0.097 0.000 1.216 104 P CA -0.212 62.907 63.100 0.031 0.000 0.776 104 P CB 0.226 31.938 31.700 0.020 0.000 0.881 105 Q N 1.952 121.830 119.800 0.130 0.000 3.184 105 Q HA 0.317 4.657 4.340 -0.000 0.000 0.288 105 Q C -0.702 175.411 176.000 0.188 0.000 1.412 105 Q CA 0.381 56.326 55.803 0.236 0.000 0.991 105 Q CB -0.917 27.903 28.738 0.137 0.000 1.688 105 Q HN 0.379 nan 8.270 nan 0.000 0.554 106 I N 0.442 121.166 120.570 0.256 0.000 2.582 106 I HA 0.727 4.897 4.170 -0.000 0.000 0.292 106 I C -0.546 175.703 176.117 0.219 0.000 1.066 106 I CA -1.185 60.203 61.300 0.147 0.000 1.053 106 I CB 2.066 40.119 38.000 0.087 0.000 1.241 106 I HN 0.243 nan 8.210 nan 0.000 0.421 107 A N 5.119 127.991 122.820 0.087 0.000 2.350 107 A HA 0.883 5.202 4.320 -0.000 0.000 0.318 107 A C -1.014 176.538 177.584 -0.053 0.000 1.132 107 A CA -0.604 51.472 52.037 0.066 0.000 0.811 107 A CB 1.801 20.756 19.000 -0.075 0.000 1.313 107 A HN 0.404 nan 8.150 nan 0.000 0.454 108 V N 1.402 121.255 119.914 -0.102 0.000 2.384 108 V HA 0.410 4.530 4.120 -0.000 0.000 0.287 108 V C -0.451 175.468 176.094 -0.292 0.000 1.020 108 V CA -0.437 61.756 62.300 -0.179 0.000 0.850 108 V CB 1.247 33.004 31.823 -0.110 0.000 0.987 108 V HN 0.599 nan 8.190 nan 0.000 0.436 109 V N 4.403 124.030 119.914 -0.479 0.000 2.394 109 V HA 0.456 4.576 4.120 -0.000 0.000 0.282 109 V C 0.449 176.419 176.094 -0.206 0.000 1.031 109 V CA -0.213 61.806 62.300 -0.468 0.000 0.881 109 V CB 1.770 33.115 31.823 -0.797 0.000 0.982 109 V HN 0.923 nan 8.190 nan 0.000 0.451 110 T N 2.731 117.197 114.554 -0.147 0.000 2.943 110 T HA 0.277 4.627 4.350 -0.000 0.000 0.284 110 T C 1.180 175.555 174.700 -0.542 0.000 1.015 110 T CA -0.046 61.943 62.100 -0.185 0.000 1.042 110 T CB 1.106 69.795 68.868 -0.298 0.000 1.055 110 T HN 0.993 nan 8.240 nan 0.000 0.500 111 H N 0.836 119.304 119.070 -1.005 0.000 2.457 111 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 111 H C 1.441 176.211 175.328 -0.930 0.000 1.092 111 H CA 1.941 56.829 56.048 -1.934 0.000 1.309 111 H CB -0.245 28.581 29.762 -1.560 0.000 1.382 111 H HN 0.573 nan 8.280 nan 0.000 0.535 112 D N -0.259 119.570 120.400 -0.952 0.000 2.363 112 D HA 0.036 4.676 4.640 -0.000 0.000 0.226 112 D C 1.718 177.826 176.300 -0.321 0.000 1.020 112 D CA 0.735 54.420 54.000 -0.525 0.000 0.892 112 D CB -0.560 39.941 40.800 -0.498 0.000 0.900 112 D HN 0.699 nan 8.370 nan 0.000 0.531 113 G N 0.021 108.634 108.800 -0.312 0.000 2.141 113 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.231 113 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.231 113 G C 0.240 175.019 174.900 -0.201 0.000 0.984 113 G CA 0.285 45.286 45.100 -0.165 0.000 0.660 113 G HN 0.797 nan 8.290 nan 0.000 0.525 114 S N -0.736 114.806 115.700 -0.263 0.000 2.562 114 S HA 0.770 5.240 4.470 -0.000 0.000 0.275 114 S C 0.061 174.426 174.600 -0.391 0.000 1.281 114 S CA -0.327 57.691 58.200 -0.303 0.000 1.045 114 S CB 2.807 65.852 63.200 -0.257 0.000 0.962 114 S HN 1.033 nan 8.310 nan 0.000 0.503 115 V N 3.090 122.628 119.914 -0.625 0.000 2.628 115 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 115 V C -0.423 175.252 176.094 -0.699 0.000 1.045 115 V CA -0.764 61.075 62.300 -0.769 0.000 0.905 115 V CB 1.646 32.687 31.823 -1.303 0.000 0.997 115 V HN 1.007 nan 8.190 nan 0.000 0.436 116 M N 5.359 124.707 119.600 -0.420 0.000 2.204 116 M HA 0.680 5.160 4.480 -0.000 0.000 0.293 116 M C -2.100 174.193 176.300 -0.012 0.000 0.994 116 M CA -0.283 54.895 55.300 -0.202 0.000 0.925 116 M CB 1.529 34.043 32.600 -0.144 0.000 1.577 116 M HN 0.551 nan 8.290 nan 0.000 0.439 117 F N 6.768 126.656 119.950 -0.103 0.000 2.536 117 F HA 0.672 5.199 4.527 -0.000 0.000 0.322 117 F C -1.534 174.276 175.800 0.017 0.000 1.144 117 F CA -1.288 56.712 58.000 -0.000 0.000 0.924 117 F CB 1.379 40.470 39.000 0.152 0.000 1.181 117 F HN 0.567 nan 8.300 nan 0.000 0.438 118 I N 8.113 128.460 120.570 -0.371 0.000 2.833 118 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 118 I C -2.478 173.375 176.117 -0.439 0.000 1.287 118 I CA -1.582 59.522 61.300 -0.326 0.000 1.046 118 I CB 0.756 38.647 38.000 -0.183 0.000 1.612 118 I HN 0.292 nan 8.210 nan 0.000 0.585 119 P HA 0.212 nan 4.420 nan 0.000 0.276 119 P C -0.245 176.947 177.300 -0.179 0.000 1.235 119 P CA -0.005 62.827 63.100 -0.446 0.000 0.772 119 P CB 1.514 32.927 31.700 -0.479 0.000 0.871 120 A N 4.181 126.921 122.820 -0.135 0.000 2.310 120 A HA 0.483 4.803 4.320 -0.000 0.000 0.299 120 A C -0.063 177.415 177.584 -0.177 0.000 1.147 120 A CA -0.276 51.714 52.037 -0.078 0.000 0.818 120 A CB 0.471 19.450 19.000 -0.035 0.000 1.096 120 A HN 0.600 nan 8.150 nan 0.000 0.495 121 Q N 0.544 120.130 119.800 -0.357 0.000 2.416 121 Q HA 0.446 4.786 4.340 -0.000 0.000 0.281 121 Q C -0.901 174.842 176.000 -0.429 0.000 1.067 121 Q CA -0.811 54.761 55.803 -0.385 0.000 0.809 121 Q CB 2.779 31.273 28.738 -0.407 0.000 1.418 121 Q HN 0.763 nan 8.270 nan 0.000 0.411 122 R N 1.828 122.208 120.500 -0.201 0.000 2.294 122 R HA 0.553 4.893 4.340 -0.000 0.000 0.319 122 R C -1.637 174.660 176.300 -0.005 0.000 0.984 122 R CA -0.568 55.471 56.100 -0.101 0.000 0.861 122 R CB 0.819 31.093 30.300 -0.042 0.000 1.104 122 R HN 0.564 nan 8.270 nan 0.000 0.451 123 L N 2.471 123.761 121.223 0.111 0.000 2.365 123 L HA 0.448 4.788 4.340 -0.000 0.000 0.273 123 L C -1.189 175.824 176.870 0.238 0.000 1.000 123 L CA -0.041 54.929 54.840 0.217 0.000 0.819 123 L CB 2.435 44.732 42.059 0.396 0.000 1.284 123 L HN 0.500 nan 8.230 nan 0.000 0.418 124 S N 4.967 120.778 115.700 0.185 0.000 2.437 124 S HA 0.770 5.240 4.470 -0.000 0.000 0.305 124 S C -0.811 173.922 174.600 0.220 0.000 1.109 124 S CA -0.372 57.921 58.200 0.154 0.000 1.099 124 S CB 0.488 63.722 63.200 0.057 0.000 1.004 124 S HN 0.519 nan 8.310 nan 0.000 0.475 125 F N 0.097 120.038 119.950 -0.015 0.000 2.692 125 F HA 0.699 5.226 4.527 -0.000 0.000 0.320 125 F C -0.897 174.888 175.800 -0.025 0.000 1.123 125 F CA -1.688 56.293 58.000 -0.032 0.000 0.961 125 F CB 1.019 39.983 39.000 -0.060 0.000 1.383 125 F HN 0.251 nan 8.300 nan 0.000 0.483 126 M N 2.878 122.444 119.600 -0.057 0.000 2.194 126 M HA 0.403 4.883 4.480 -0.000 0.000 0.347 126 M C -0.965 175.188 176.300 -0.245 0.000 1.439 126 M CA -0.189 55.033 55.300 -0.130 0.000 1.131 126 M CB 0.715 33.322 32.600 0.010 0.000 1.733 126 M HN 0.705 nan 8.290 nan 0.000 0.467 127 c N 3.677 122.091 118.600 -0.309 0.000 2.871 127 c HA 0.351 4.921 4.570 -0.000 0.000 0.378 127 c C -1.413 172.602 174.090 -0.125 0.000 1.052 127 c CA -0.885 55.291 56.329 -0.255 0.000 1.250 127 c CB 1.503 43.687 42.510 -0.544 0.000 1.689 127 c HN 0.882 nan 8.230 nan 0.000 0.506 128 D N 6.570 126.943 120.400 -0.046 0.000 2.396 128 D HA 0.405 5.045 4.640 -0.000 0.000 0.225 128 D C -1.291 174.998 176.300 -0.017 0.000 1.121 128 D CA -1.894 52.088 54.000 -0.030 0.000 0.853 128 D CB 1.529 42.317 40.800 -0.021 0.000 1.043 128 D HN 0.528 nan 8.370 nan 0.000 0.500 129 P HA 0.031 nan 4.420 nan 0.000 0.255 129 P C -0.136 177.118 177.300 -0.077 0.000 1.301 129 P CA -0.187 62.895 63.100 -0.030 0.000 0.817 129 P CB -0.165 31.552 31.700 0.029 0.000 1.259 130 T N 0.892 115.412 114.554 -0.056 0.000 2.866 130 T HA 0.281 4.631 4.350 -0.000 0.000 0.293 130 T C 1.519 176.168 174.700 -0.084 0.000 1.005 130 T CA 1.531 63.599 62.100 -0.053 0.000 1.162 130 T CB -0.155 68.691 68.868 -0.037 0.000 0.968 130 T HN 0.385 nan 8.240 nan 0.000 0.530 131 G N 2.166 110.921 108.800 -0.075 0.000 2.195 131 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.224 131 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.224 131 G C 1.062 175.889 174.900 -0.120 0.000 0.990 131 G CA 0.142 45.188 45.100 -0.089 0.000 0.639 131 G HN 0.677 nan 8.290 nan 0.000 0.514 132 V N 2.087 121.915 119.914 -0.144 0.000 2.594 132 V HA -0.045 4.075 4.120 -0.000 0.000 0.253 132 V C 2.326 178.403 176.094 -0.028 0.000 1.069 132 V CA 3.023 65.228 62.300 -0.158 0.000 1.082 132 V CB -0.145 31.616 31.823 -0.103 0.000 0.680 132 V HN 0.688 nan 8.190 nan 0.000 0.469 133 D N -0.364 120.031 120.400 -0.008 0.000 2.328 133 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 133 D C 0.942 177.235 176.300 -0.011 0.000 1.066 133 D CA 0.722 54.725 54.000 0.006 0.000 0.861 133 D CB -0.193 40.615 40.800 0.013 0.000 0.912 133 D HN 0.590 nan 8.370 nan 0.000 0.521 134 S N -1.015 114.668 115.700 -0.028 0.000 2.722 134 S HA 0.262 4.732 4.470 -0.000 0.000 0.292 134 S C 1.056 175.637 174.600 -0.030 0.000 1.135 134 S CA -0.692 57.491 58.200 -0.029 0.000 1.003 134 S CB 2.418 65.597 63.200 -0.035 0.000 1.067 134 S HN 0.054 nan 8.310 nan 0.000 0.546 135 E N 0.586 120.771 120.200 -0.025 0.000 2.106 135 E HA -0.181 4.168 4.350 -0.000 0.000 0.192 135 E C 1.527 178.109 176.600 -0.030 0.000 0.984 135 E CA 1.449 57.836 56.400 -0.022 0.000 0.806 135 E CB -0.144 29.546 29.700 -0.016 0.000 0.750 135 E HN 0.785 nan 8.360 nan 0.000 0.458 136 E N 0.349 120.527 120.200 -0.037 0.000 2.274 136 E HA 0.041 4.391 4.350 -0.000 0.000 0.194 136 E C 1.249 177.807 176.600 -0.069 0.000 0.996 136 E CA 0.780 57.155 56.400 -0.043 0.000 0.840 136 E CB -0.205 29.472 29.700 -0.038 0.000 0.772 136 E HN 0.312 nan 8.360 nan 0.000 0.491 137 G N 1.132 109.875 108.800 -0.095 0.000 2.725 137 G HA2 0.021 3.981 3.960 -0.000 0.000 0.220 137 G HA3 0.021 3.981 3.960 -0.000 0.000 0.220 137 G C -0.470 174.285 174.900 -0.241 0.000 1.357 137 G CA -0.190 44.805 45.100 -0.174 0.000 0.866 137 G HN 0.687 nan 8.290 nan 0.000 0.548 138 A N -0.975 121.569 122.820 -0.460 0.000 2.337 138 A HA 0.949 5.269 4.320 -0.000 0.000 0.331 138 A C 0.220 177.609 177.584 -0.326 0.000 1.137 138 A CA 0.578 52.346 52.037 -0.448 0.000 0.807 138 A CB 1.707 20.312 19.000 -0.657 0.000 1.250 138 A HN 1.599 nan 8.150 nan 0.000 0.468 139 T N 0.466 114.963 114.554 -0.095 0.000 2.863 139 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 139 T C -0.773 174.012 174.700 0.142 0.000 1.009 139 T CA -0.213 61.920 62.100 0.056 0.000 0.989 139 T CB 0.880 69.766 68.868 0.030 0.000 1.004 139 T HN 0.785 nan 8.240 nan 0.000 0.455 140 c N 1.680 120.424 118.600 0.241 0.000 3.241 140 c HA 0.994 5.564 4.570 -0.000 0.000 0.312 140 c C -0.638 173.590 174.090 0.229 0.000 1.350 140 c CA -0.682 55.798 56.329 0.251 0.000 1.415 140 c CB 1.514 44.220 42.510 0.328 0.000 1.770 140 c HN 1.107 nan 8.230 nan 0.000 0.466 141 A N 0.456 123.424 122.820 0.247 0.000 2.549 141 A HA 0.882 5.202 4.320 -0.000 0.000 0.297 141 A C -1.586 176.029 177.584 0.052 0.000 1.061 141 A CA -0.448 51.648 52.037 0.099 0.000 0.690 141 A CB 1.647 20.682 19.000 0.059 0.000 1.287 141 A HN 1.760 nan 8.150 nan 0.000 0.402 142 V N 1.870 121.682 119.914 -0.169 0.000 2.817 142 V HA 0.574 4.694 4.120 -0.000 0.000 0.303 142 V C -1.217 174.685 176.094 -0.320 0.000 1.151 142 V CA -0.721 61.395 62.300 -0.307 0.000 0.929 142 V CB 1.962 33.340 31.823 -0.742 0.000 1.030 142 V HN 0.924 nan 8.190 nan 0.000 0.427 143 K N 5.609 125.847 120.400 -0.271 0.000 2.143 143 K HA 0.647 4.966 4.320 -0.000 0.000 0.272 143 K C -1.444 174.885 176.600 -0.453 0.000 1.001 143 K CA -0.122 56.021 56.287 -0.239 0.000 0.915 143 K CB 1.523 33.906 32.500 -0.196 0.000 1.047 143 K HN 0.568 nan 8.250 nan 0.000 0.458 144 F N 0.260 120.103 119.950 -0.179 0.000 2.520 144 F HA 0.617 5.144 4.527 -0.000 0.000 0.322 144 F C 0.660 176.368 175.800 -0.154 0.000 1.103 144 F CA -0.508 57.441 58.000 -0.084 0.000 0.926 144 F CB 2.527 41.596 39.000 0.116 0.000 1.154 144 F HN 0.635 nan 8.300 nan 0.000 0.453 145 G N 0.339 109.166 108.800 0.046 0.000 2.576 145 G HA2 0.384 4.344 3.960 -0.000 0.000 0.290 145 G HA3 0.384 4.344 3.960 -0.000 0.000 0.290 145 G C -1.524 173.579 174.900 0.340 0.000 1.442 145 G CA -0.927 44.231 45.100 0.097 0.000 0.792 145 G HN 0.620 nan 8.290 nan 0.000 0.491 146 S N -0.516 115.396 115.700 0.353 0.000 2.558 146 S HA 0.045 4.515 4.470 -0.000 0.000 0.288 146 S C 1.010 175.953 174.600 0.571 0.000 1.318 146 S CA 0.154 58.617 58.200 0.438 0.000 1.056 146 S CB 0.250 63.713 63.200 0.438 0.000 0.853 146 S HN 0.615 nan 8.310 nan 0.000 0.505 147 W N 4.266 125.730 121.300 0.272 0.000 2.523 147 W HA 0.044 4.703 4.660 -0.000 0.000 0.278 147 W C 1.248 177.825 176.519 0.097 0.000 1.236 147 W CA 1.169 58.592 57.345 0.129 0.000 1.306 147 W CB 0.092 29.565 29.460 0.020 0.000 1.101 147 W HN 0.713 nan 8.180 nan 0.000 0.577 148 V N -2.710 117.278 119.914 0.123 0.000 3.432 148 V HA 0.289 4.409 4.120 -0.000 0.000 0.298 148 V C -0.911 175.075 176.094 -0.181 0.000 1.464 148 V CA -0.211 62.028 62.300 -0.103 0.000 1.046 148 V CB -0.909 30.782 31.823 -0.220 0.000 0.887 148 V HN -0.034 nan 8.190 nan 0.000 0.441 149 Y N 2.136 122.547 120.300 0.185 0.000 2.335 149 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 149 Y C 1.007 176.655 175.900 -0.421 0.000 0.977 149 Y CA -0.405 57.682 58.100 -0.022 0.000 1.114 149 Y CB 1.872 40.362 38.460 0.050 0.000 1.182 149 Y HN 0.301 nan 8.280 nan 0.000 0.463 150 S N 0.423 115.812 115.700 -0.517 0.000 2.634 150 S HA 0.285 4.754 4.470 -0.000 0.000 0.261 150 S C 1.484 175.819 174.600 -0.442 0.000 1.271 150 S CA -0.264 57.352 58.200 -0.974 0.000 0.985 150 S CB 0.967 63.810 63.200 -0.595 0.000 0.968 150 S HN 0.931 nan 8.310 nan 0.000 0.568 151 G N -0.577 107.930 108.800 -0.489 0.000 2.498 151 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.219 151 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.219 151 G C 0.456 175.172 174.900 -0.306 0.000 1.119 151 G CA 0.209 45.089 45.100 -0.367 0.000 0.766 151 G HN 0.608 nan 8.290 nan 0.000 0.552 152 F N 0.269 120.167 119.950 -0.085 0.000 2.811 152 F HA 0.308 4.834 4.527 -0.000 0.000 0.301 152 F C 2.130 177.906 175.800 -0.041 0.000 1.151 152 F CA 0.054 58.025 58.000 -0.049 0.000 1.412 152 F CB 0.322 39.300 39.000 -0.036 0.000 1.113 152 F HN 0.246 nan 8.300 nan 0.000 0.579 153 E N -0.787 119.462 120.200 0.081 0.000 2.564 153 E HA 0.307 4.657 4.350 -0.000 0.000 0.203 153 E C 0.205 176.770 176.600 -0.058 0.000 0.867 153 E CA 0.167 56.587 56.400 0.035 0.000 1.250 153 E CB 0.952 30.736 29.700 0.140 0.000 1.215 153 E HN 0.063 nan 8.360 nan 0.000 0.566 154 I N 2.198 122.748 120.570 -0.033 0.000 2.382 154 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 154 I C -1.161 174.953 176.117 -0.005 0.000 1.002 154 I CA -0.675 60.610 61.300 -0.025 0.000 1.135 154 I CB 1.533 39.553 38.000 0.033 0.000 1.288 154 I HN -0.034 nan 8.210 nan 0.000 0.448 155 D N 7.795 128.197 120.400 0.003 0.000 2.380 155 D HA 0.314 4.954 4.640 -0.000 0.000 0.230 155 D C -0.689 175.628 176.300 0.028 0.000 1.154 155 D CA -0.059 53.945 54.000 0.007 0.000 0.859 155 D CB 0.812 41.620 40.800 0.013 0.000 1.045 155 D HN 0.323 nan 8.370 nan 0.000 0.495 156 L N 4.500 125.740 121.223 0.029 0.000 2.276 156 L HA 0.374 4.714 4.340 -0.000 0.000 0.286 156 L C 0.456 177.347 176.870 0.036 0.000 1.061 156 L CA -0.425 54.443 54.840 0.046 0.000 0.807 156 L CB 0.756 42.850 42.059 0.058 0.000 1.177 156 L HN 0.238 nan 8.230 nan 0.000 0.429 157 K N 1.689 122.112 120.400 0.038 0.000 2.378 157 K HA 0.659 4.979 4.320 -0.000 0.000 0.244 157 K C -0.484 176.129 176.600 0.023 0.000 1.039 157 K CA -0.621 55.682 56.287 0.028 0.000 0.863 157 K CB 2.401 34.916 32.500 0.026 0.000 1.326 157 K HN 0.591 nan 8.250 nan 0.000 0.460 158 T N -2.695 111.869 114.554 0.018 0.000 2.907 158 T HA 0.338 4.687 4.350 -0.000 0.000 0.292 158 T C 0.153 174.857 174.700 0.006 0.000 1.043 158 T CA -0.691 61.415 62.100 0.010 0.000 1.003 158 T CB 1.589 70.468 68.868 0.019 0.000 1.084 158 T HN 0.267 nan 8.240 nan 0.000 0.483 159 D N 0.464 120.863 120.400 -0.000 0.000 2.249 159 D HA 0.137 4.777 4.640 -0.000 0.000 0.205 159 D C 0.749 177.050 176.300 0.002 0.000 0.962 159 D CA 1.068 55.067 54.000 -0.001 0.000 0.860 159 D CB 0.608 41.405 40.800 -0.006 0.000 0.955 159 D HN 0.702 nan 8.370 nan 0.000 0.505 160 T N -0.438 114.118 114.554 0.004 0.000 2.868 160 T HA 0.199 4.549 4.350 -0.000 0.000 0.306 160 T C -0.984 173.723 174.700 0.012 0.000 1.224 160 T CA -0.732 61.372 62.100 0.007 0.000 1.012 160 T CB 1.892 70.764 68.868 0.006 0.000 1.221 160 T HN -0.137 nan 8.240 nan 0.000 0.499 161 D N 1.797 122.204 120.400 0.012 0.000 2.363 161 D HA 0.103 4.743 4.640 -0.000 0.000 0.214 161 D C -0.065 176.243 176.300 0.013 0.000 1.093 161 D CA -0.114 53.895 54.000 0.016 0.000 0.837 161 D CB 0.357 41.165 40.800 0.013 0.000 0.948 161 D HN 0.286 nan 8.370 nan 0.000 0.507 162 Q N 0.814 120.620 119.800 0.011 0.000 2.256 162 Q HA 0.310 4.650 4.340 -0.000 0.000 0.254 162 Q C -0.167 175.841 176.000 0.012 0.000 0.916 162 Q CA -0.697 55.110 55.803 0.008 0.000 0.932 162 Q CB 2.460 31.201 28.738 0.006 0.000 1.207 162 Q HN 0.016 nan 8.270 nan 0.000 0.426 163 V N 2.518 122.437 119.914 0.008 0.000 2.614 163 V HA -0.018 4.102 4.120 -0.000 0.000 0.291 163 V C 0.440 176.541 176.094 0.010 0.000 1.049 163 V CA -0.388 61.921 62.300 0.015 0.000 1.038 163 V CB 1.065 32.884 31.823 -0.007 0.000 0.980 163 V HN 0.630 nan 8.190 nan 0.000 0.481 164 D N 4.033 124.440 120.400 0.013 0.000 2.339 164 D HA 0.175 4.815 4.640 -0.000 0.000 0.256 164 D C 0.394 176.704 176.300 0.016 0.000 1.214 164 D CA 0.211 54.217 54.000 0.010 0.000 0.877 164 D CB 0.890 41.693 40.800 0.005 0.000 1.111 164 D HN 0.461 nan 8.370 nan 0.000 0.478 165 L N 2.766 124.009 121.223 0.033 0.000 2.906 165 L HA 0.044 4.384 4.340 -0.000 0.000 0.255 165 L C 1.935 178.865 176.870 0.100 0.000 1.166 165 L CA -0.111 54.771 54.840 0.070 0.000 0.977 165 L CB 0.138 42.211 42.059 0.023 0.000 1.313 165 L HN 0.308 nan 8.230 nan 0.000 0.549 166 S N -1.733 114.011 115.700 0.073 0.000 2.507 166 S HA -0.047 4.422 4.470 -0.000 0.000 0.235 166 S C 1.365 176.024 174.600 0.098 0.000 0.988 166 S CA 0.678 58.925 58.200 0.078 0.000 0.944 166 S CB -0.081 63.156 63.200 0.062 0.000 0.762 166 S HN 0.310 nan 8.310 nan 0.000 0.526 167 S N -0.066 115.698 115.700 0.107 0.000 2.749 167 S HA 0.309 4.779 4.470 -0.000 0.000 0.246 167 S C -0.324 174.351 174.600 0.126 0.000 1.023 167 S CA -0.732 57.535 58.200 0.111 0.000 1.012 167 S CB -0.201 63.063 63.200 0.107 0.000 0.942 167 S HN 0.590 nan 8.310 nan 0.000 0.531 168 Y N 2.970 123.306 120.300 0.060 0.000 2.620 168 Y HA 0.115 4.665 4.550 -0.000 0.000 0.330 168 Y C 0.160 176.146 175.900 0.142 0.000 1.186 168 Y CA -0.711 57.441 58.100 0.086 0.000 1.467 168 Y CB 0.090 38.587 38.460 0.061 0.000 1.262 168 Y HN 0.330 nan 8.280 nan 0.000 0.550 169 Y N 6.401 126.355 120.300 -0.577 0.000 2.677 169 Y HA 0.192 4.742 4.550 -0.000 0.000 0.335 169 Y C 0.957 176.789 175.900 -0.114 0.000 1.162 169 Y CA -0.438 57.480 58.100 -0.304 0.000 1.483 169 Y CB 0.475 38.731 38.460 -0.340 0.000 1.209 169 Y HN 0.786 nan 8.280 nan 0.000 0.528 170 A N 3.616 126.282 122.820 -0.258 0.000 2.019 170 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 170 A C 1.736 179.065 177.584 -0.424 0.000 1.164 170 A CA 1.715 53.620 52.037 -0.219 0.000 0.644 170 A CB -0.363 18.577 19.000 -0.101 0.000 0.805 170 A HN 0.639 nan 8.150 nan 0.000 0.449 171 S N -0.162 114.929 115.700 -1.015 0.000 2.561 171 S HA 0.238 4.708 4.470 -0.000 0.000 0.245 171 S C 0.523 174.727 174.600 -0.660 0.000 1.001 171 S CA 0.046 57.809 58.200 -0.729 0.000 1.002 171 S CB -0.113 62.796 63.200 -0.485 0.000 0.805 171 S HN 0.525 nan 8.310 nan 0.000 0.458 172 S N 1.738 117.105 115.700 -0.555 0.000 2.576 172 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 172 S C 1.362 175.949 174.600 -0.021 0.000 1.352 172 S CA -0.212 57.973 58.200 -0.024 0.000 1.021 172 S CB 0.433 63.722 63.200 0.149 0.000 0.887 172 S HN 0.215 nan 8.310 nan 0.000 0.542 173 K N 1.707 122.082 120.400 -0.042 0.000 2.288 173 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 173 K C -0.384 175.891 176.600 -0.542 0.000 1.048 173 K CA 1.028 57.112 56.287 -0.339 0.000 0.956 173 K CB -0.258 31.923 32.500 -0.531 0.000 0.746 173 K HN 0.653 nan 8.250 nan 0.000 0.461 174 Y N 1.365 121.784 120.300 0.198 0.000 2.376 174 Y HA 0.197 4.747 4.550 -0.000 0.000 0.340 174 Y C 0.338 176.392 175.900 0.257 0.000 0.965 174 Y CA -1.476 56.772 58.100 0.247 0.000 1.078 174 Y CB 1.319 39.986 38.460 0.344 0.000 1.193 174 Y HN -0.013 nan 8.280 nan 0.000 0.452 175 E N 2.922 123.286 120.200 0.273 0.000 2.248 175 E HA 0.500 4.850 4.350 -0.000 0.000 0.272 175 E C -1.061 175.559 176.600 0.033 0.000 1.008 175 E CA -0.746 55.728 56.400 0.123 0.000 0.856 175 E CB 1.574 31.317 29.700 0.072 0.000 1.120 175 E HN 0.424 nan 8.360 nan 0.000 0.397 176 I N 3.935 124.389 120.570 -0.194 0.000 2.315 176 I HA 0.055 4.224 4.170 -0.000 0.000 0.291 176 I C 1.134 177.206 176.117 -0.075 0.000 1.006 176 I CA -0.383 60.809 61.300 -0.181 0.000 1.265 176 I CB 1.034 38.773 38.000 -0.434 0.000 1.387 176 I HN 0.771 nan 8.210 nan 0.000 0.475 177 L N 4.496 125.716 121.223 -0.005 0.000 2.162 177 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 177 L C 0.635 177.497 176.870 -0.014 0.000 1.086 177 L CA 0.695 55.531 54.840 -0.006 0.000 0.778 177 L CB -0.183 41.879 42.059 0.004 0.000 0.928 177 L HN 0.804 nan 8.230 nan 0.000 0.446 178 S N -1.510 114.185 115.700 -0.008 0.000 2.578 178 S HA 0.745 5.215 4.470 -0.000 0.000 0.272 178 S C -1.093 173.499 174.600 -0.014 0.000 1.145 178 S CA -0.485 57.707 58.200 -0.014 0.000 0.835 178 S CB 2.134 65.332 63.200 -0.004 0.000 1.104 178 S HN 0.100 nan 8.310 nan 0.000 0.458 179 A N 1.387 124.192 122.820 -0.025 0.000 2.466 179 A HA 0.837 5.157 4.320 -0.000 0.000 0.284 179 A C -0.251 177.315 177.584 -0.029 0.000 1.049 179 A CA -0.166 51.850 52.037 -0.035 0.000 0.760 179 A CB 1.039 20.005 19.000 -0.057 0.000 1.274 179 A HN 1.848 nan 8.150 nan 0.000 0.412 180 T N -0.114 114.422 114.554 -0.030 0.000 2.924 180 T HA 0.755 5.105 4.350 -0.000 0.000 0.291 180 T C -0.749 173.937 174.700 -0.024 0.000 1.045 180 T CA -0.621 61.469 62.100 -0.017 0.000 1.015 180 T CB 1.667 70.530 68.868 -0.008 0.000 1.103 180 T HN 0.925 nan 8.240 nan 0.000 0.496 181 Q N 1.088 120.891 119.800 0.005 0.000 2.397 181 Q HA 0.532 4.872 4.340 -0.000 0.000 0.260 181 Q C -1.456 174.565 176.000 0.036 0.000 1.002 181 Q CA -0.877 54.944 55.803 0.030 0.000 0.716 181 Q CB 1.311 30.112 28.738 0.104 0.000 1.258 181 Q HN 0.664 nan 8.270 nan 0.000 0.477 182 T N 1.669 116.239 114.554 0.027 0.000 2.824 182 T HA 0.420 4.770 4.350 -0.000 0.000 0.282 182 T C -0.499 174.218 174.700 0.027 0.000 0.993 182 T CA -0.815 61.298 62.100 0.023 0.000 0.967 182 T CB 1.878 70.754 68.868 0.012 0.000 0.960 182 T HN 0.577 nan 8.240 nan 0.000 0.441 183 R N 2.479 122.994 120.500 0.025 0.000 2.438 183 R HA 0.332 4.671 4.340 -0.000 0.000 0.287 183 R C -0.582 175.724 176.300 0.011 0.000 1.077 183 R CA -0.022 56.092 56.100 0.023 0.000 1.034 183 R CB 0.527 30.838 30.300 0.019 0.000 0.993 183 R HN 0.683 nan 8.270 nan 0.000 0.459 184 Q N 1.867 121.672 119.800 0.008 0.000 2.528 184 Q HA 0.531 4.871 4.340 -0.000 0.000 0.289 184 Q C -1.401 174.593 176.000 -0.010 0.000 1.091 184 Q CA -1.214 54.588 55.803 -0.002 0.000 0.797 184 Q CB 2.911 31.648 28.738 -0.001 0.000 1.466 184 Q HN 0.394 nan 8.270 nan 0.000 0.436 185 V N 0.725 120.623 119.914 -0.027 0.000 2.735 185 V HA 0.570 4.690 4.120 -0.000 0.000 0.310 185 V C -0.892 175.156 176.094 -0.077 0.000 1.061 185 V CA -0.605 61.661 62.300 -0.057 0.000 0.913 185 V CB 1.899 33.674 31.823 -0.081 0.000 1.005 185 V HN 0.704 nan 8.190 nan 0.000 0.428 186 Q N 1.507 121.236 119.800 -0.120 0.000 2.479 186 Q HA 0.433 4.773 4.340 -0.000 0.000 0.276 186 Q C -1.733 174.080 176.000 -0.312 0.000 0.989 186 Q CA -0.679 55.011 55.803 -0.187 0.000 0.864 186 Q CB 2.315 30.946 28.738 -0.178 0.000 1.444 186 Q HN 0.853 nan 8.270 nan 0.000 0.388 187 H N 1.068 119.970 119.070 -0.280 0.000 2.525 187 H HA 0.458 5.014 4.556 -0.000 0.000 0.340 187 H C -1.198 173.818 175.328 -0.520 0.000 1.168 187 H CA -0.016 55.903 56.048 -0.216 0.000 1.247 187 H CB 1.076 30.780 29.762 -0.096 0.000 1.568 187 H HN 0.552 nan 8.280 nan 0.000 0.536 188 Y N -0.639 119.725 120.300 0.108 0.000 2.470 188 Y HA 0.035 4.585 4.550 -0.000 0.000 0.341 188 Y C 1.345 177.228 175.900 -0.028 0.000 1.021 188 Y CA -0.657 57.419 58.100 -0.039 0.000 1.025 188 Y CB 1.974 40.290 38.460 -0.240 0.000 1.266 188 Y HN 0.543 nan 8.280 nan 0.000 0.448 189 S N -0.088 115.681 115.700 0.114 0.000 2.419 189 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 189 S C 2.065 176.683 174.600 0.030 0.000 1.019 189 S CA 1.510 59.741 58.200 0.051 0.000 0.982 189 S CB -0.609 62.609 63.200 0.030 0.000 0.789 189 S HN 0.939 nan 8.310 nan 0.000 0.490 190 C N 0.929 120.230 119.300 0.001 0.000 2.401 190 C HA 0.023 4.483 4.460 -0.000 0.000 0.276 190 C C 1.212 176.203 174.990 0.002 0.000 1.233 190 C CA -0.964 58.027 59.018 -0.045 0.000 1.753 190 C CB -1.773 25.869 27.740 -0.163 0.000 2.029 190 C HN 0.572 nan 8.230 nan 0.000 0.478 191 C N 0.005 119.338 119.300 0.055 0.000 2.888 191 C HA 0.537 4.997 4.460 -0.000 0.000 0.308 191 C C -1.453 173.648 174.990 0.185 0.000 1.213 191 C CA -0.626 58.465 59.018 0.121 0.000 1.461 191 C CB 1.553 29.402 27.740 0.182 0.000 1.934 191 C HN 0.327 nan 8.230 nan 0.000 0.474 192 P HA 0.061 nan 4.420 nan 0.000 0.240 192 P C -0.122 177.362 177.300 0.306 0.000 1.190 192 P CA 0.968 64.183 63.100 0.192 0.000 0.781 192 P CB 0.446 32.225 31.700 0.132 0.000 0.931 193 E N 1.785 122.181 120.200 0.327 0.000 2.214 193 E HA 0.381 4.730 4.350 -0.000 0.000 0.274 193 E C -2.404 174.306 176.600 0.183 0.000 0.977 193 E CA -2.782 53.794 56.400 0.293 0.000 0.827 193 E CB 0.110 29.959 29.700 0.247 0.000 1.130 193 E HN 0.146 nan 8.360 nan 0.000 0.394 194 P HA 0.099 nan 4.420 nan 0.000 0.274 194 P C -1.162 176.055 177.300 -0.139 0.000 1.231 194 P CA -0.150 62.710 63.100 -0.402 0.000 0.790 194 P CB 0.471 31.794 31.700 -0.627 0.000 0.951 195 Y N 0.376 120.602 120.300 -0.124 0.000 2.509 195 Y HA 0.422 4.972 4.550 -0.000 0.000 0.341 195 Y C 0.602 176.496 175.900 -0.009 0.000 1.038 195 Y CA -0.903 57.205 58.100 0.013 0.000 1.089 195 Y CB 1.554 40.147 38.460 0.221 0.000 1.241 195 Y HN 0.134 nan 8.280 nan 0.000 0.468 196 I N 2.670 123.306 120.570 0.110 0.000 2.404 196 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 196 I C -0.823 175.335 176.117 0.068 0.000 0.992 196 I CA -0.692 60.637 61.300 0.049 0.000 1.149 196 I CB 1.280 39.279 38.000 -0.002 0.000 1.315 196 I HN 0.705 nan 8.210 nan 0.000 0.446 197 D N 4.551 124.966 120.400 0.026 0.000 2.477 197 D HA 0.563 5.203 4.640 -0.000 0.000 0.234 197 D C -1.089 175.227 176.300 0.027 0.000 1.048 197 D CA -0.657 53.331 54.000 -0.021 0.000 0.959 197 D CB 2.195 42.912 40.800 -0.139 0.000 1.408 197 D HN 0.128 nan 8.370 nan 0.000 0.496 198 V N 1.308 121.268 119.914 0.076 0.000 2.313 198 V HA 0.286 4.405 4.120 -0.000 0.000 0.278 198 V C -0.150 176.014 176.094 0.117 0.000 1.017 198 V CA -0.884 61.484 62.300 0.112 0.000 0.823 198 V CB 0.714 32.644 31.823 0.178 0.000 1.010 198 V HN 0.642 nan 8.190 nan 0.000 0.443 199 N N 4.190 122.918 118.700 0.047 0.000 2.411 199 N HA 0.238 4.978 4.740 -0.000 0.000 0.259 199 N C -0.769 174.731 175.510 -0.018 0.000 1.103 199 N CA -0.702 52.353 53.050 0.009 0.000 0.954 199 N CB 0.908 39.393 38.487 -0.003 0.000 1.085 199 N HN 0.494 nan 8.380 nan 0.000 0.485 200 L N 5.984 127.163 121.223 -0.074 0.000 2.255 200 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 200 L C -1.150 175.637 176.870 -0.139 0.000 1.046 200 L CA -0.418 54.312 54.840 -0.182 0.000 0.816 200 L CB 1.014 42.830 42.059 -0.405 0.000 1.197 200 L HN 0.191 nan 8.230 nan 0.000 0.427 201 V N 6.169 126.035 119.914 -0.081 0.000 2.409 201 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 201 V C -0.382 175.707 176.094 -0.009 0.000 1.020 201 V CA -0.639 61.646 62.300 -0.024 0.000 0.848 201 V CB 1.745 33.567 31.823 -0.001 0.000 0.990 201 V HN 0.487 nan 8.190 nan 0.000 0.430 202 V N 5.323 125.263 119.914 0.043 0.000 2.487 202 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 202 V C -0.120 176.106 176.094 0.219 0.000 1.028 202 V CA -0.939 61.408 62.300 0.078 0.000 0.860 202 V CB 1.924 33.761 31.823 0.023 0.000 0.991 202 V HN 0.765 nan 8.190 nan 0.000 0.427 203 K N 5.414 125.918 120.400 0.172 0.000 2.235 203 K HA 0.731 5.051 4.320 -0.000 0.000 0.266 203 K C -1.044 175.700 176.600 0.240 0.000 0.980 203 K CA -0.269 56.119 56.287 0.169 0.000 0.849 203 K CB 1.828 34.358 32.500 0.050 0.000 1.098 203 K HN 0.673 nan 8.250 nan 0.000 0.445 204 F N 0.199 120.140 119.950 -0.014 0.000 2.662 204 F HA 0.665 5.191 4.527 -0.000 0.000 0.312 204 F C -0.875 174.956 175.800 0.052 0.000 1.113 204 F CA -1.334 56.670 58.000 0.006 0.000 0.951 204 F CB 1.466 40.467 39.000 0.002 0.000 1.344 204 F HN 0.488 nan 8.300 nan 0.000 0.462 205 R N -0.032 120.553 120.500 0.142 0.000 2.747 205 R HA 0.422 4.762 4.340 -0.000 0.000 0.272 205 R C -1.837 174.636 176.300 0.288 0.000 1.032 205 R CA -1.067 55.083 56.100 0.084 0.000 0.896 205 R CB 1.513 31.810 30.300 -0.006 0.000 1.253 205 R HN 0.780 nan 8.270 nan 0.000 0.461 206 E N 1.690 122.006 120.200 0.194 0.000 2.366 206 E HA 0.058 4.407 4.350 -0.000 0.000 0.266 206 E C -0.454 176.155 176.600 0.014 0.000 1.015 206 E CA -0.156 56.280 56.400 0.060 0.000 0.906 206 E CB 0.921 30.623 29.700 0.003 0.000 0.979 206 E HN 0.203 nan 8.360 nan 0.000 0.443 207 R N 3.029 123.513 120.500 -0.028 0.000 2.484 207 R HA 0.038 4.377 4.340 -0.000 0.000 0.293 207 R C -0.066 176.212 176.300 -0.036 0.000 1.023 207 R CA 0.583 56.672 56.100 -0.018 0.000 1.037 207 R CB 0.370 30.652 30.300 -0.030 0.000 0.951 207 R HN 0.420 nan 8.270 nan 0.000 0.418 208 R N 0.000 120.488 120.500 -0.019 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.088 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535