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 1r0b_1_H DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.377 176.300 0.129 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N 0.078 114.726 114.554 0.156 0.000 4.280 2 T HA 0.018 4.368 4.350 0.000 0.000 0.245 2 T C 0.365 175.159 174.700 0.157 0.000 1.100 2 T CA 0.474 62.655 62.100 0.135 0.000 1.137 2 T CB -0.802 68.129 68.868 0.106 0.000 1.296 2 T HN 0.252 nan 8.240 nan 0.000 0.998 3 H N 3.146 122.234 119.070 0.031 0.000 2.727 3 H HA 0.142 4.698 4.556 0.000 0.000 0.312 3 H C 0.731 176.069 175.328 0.016 0.000 1.204 3 H CA -1.090 54.971 56.048 0.021 0.000 1.122 3 H CB -0.285 29.490 29.762 0.022 0.000 1.453 3 H HN 0.581 nan 8.280 nan 0.000 0.514 4 D N -1.396 119.001 120.400 -0.006 0.000 2.377 4 D HA -0.066 4.574 4.640 0.000 0.000 0.245 4 D C -0.096 176.147 176.300 -0.095 0.000 1.196 4 D CA -0.535 53.444 54.000 -0.035 0.000 0.962 4 D CB 0.669 41.463 40.800 -0.009 0.000 1.127 4 D HN 0.098 nan 8.370 nan 0.000 0.471 5 N N 0.351 119.012 118.700 -0.066 0.000 3.178 5 N HA -0.002 4.738 4.740 0.000 0.000 0.300 5 N C -0.290 175.188 175.510 -0.053 0.000 1.242 5 N CA -0.113 52.896 53.050 -0.069 0.000 1.192 5 N CB -0.204 38.258 38.487 -0.042 0.000 1.463 5 N HN 0.338 nan 8.380 nan 0.000 0.539 6 K N 1.650 122.012 120.400 -0.063 0.000 2.587 6 K HA -0.215 4.105 4.320 0.000 0.000 0.252 6 K C -0.658 175.921 176.600 -0.035 0.000 1.092 6 K CA 0.676 56.934 56.287 -0.048 0.000 1.135 6 K CB -0.260 32.209 32.500 -0.052 0.000 0.921 6 K HN 0.420 nan 8.250 nan 0.000 0.504 7 L N 3.096 124.300 121.223 -0.030 0.000 2.464 7 L HA 0.205 4.546 4.340 0.000 0.000 0.264 7 L C 0.714 177.569 176.870 -0.026 0.000 1.062 7 L CA -0.869 53.956 54.840 -0.025 0.000 0.935 7 L CB 1.197 43.244 42.059 -0.020 0.000 1.603 7 L HN 0.578 nan 8.230 nan 0.000 0.528 8 Q N 0.800 120.586 119.800 -0.023 0.000 3.041 8 Q HA 0.343 4.683 4.340 0.000 0.000 0.372 8 Q C -1.476 174.509 176.000 -0.025 0.000 1.241 8 Q CA -0.077 55.712 55.803 -0.024 0.000 1.010 8 Q CB 0.655 29.381 28.738 -0.020 0.000 1.467 8 Q HN 0.199 nan 8.270 nan 0.000 0.462 9 V N 0.768 120.664 119.914 -0.029 0.000 2.739 9 V HA 0.281 4.402 4.120 0.000 0.000 0.293 9 V C -0.774 175.299 176.094 -0.035 0.000 1.199 9 V CA -0.642 61.640 62.300 -0.031 0.000 0.931 9 V CB 2.142 33.947 31.823 -0.031 0.000 1.052 9 V HN 0.406 nan 8.190 nan 0.000 0.441 10 E N 2.256 122.433 120.200 -0.037 0.000 2.454 10 E HA 0.754 5.105 4.350 0.000 0.000 0.279 10 E C -0.107 176.464 176.600 -0.048 0.000 1.029 10 E CA -0.719 55.656 56.400 -0.042 0.000 0.831 10 E CB 2.080 31.752 29.700 -0.047 0.000 1.405 10 E HN 1.393 nan 8.360 nan 0.000 0.463 11 A N 1.721 124.510 122.820 -0.052 0.000 1.852 11 A HA -0.206 4.114 4.320 0.000 0.000 0.247 11 A C 0.142 177.704 177.584 -0.036 0.000 1.259 11 A CA 0.338 52.337 52.037 -0.064 0.000 0.749 11 A CB -1.630 17.268 19.000 -0.170 0.000 1.176 11 A HN 0.338 nan 8.150 nan 0.000 0.290 12 I N 1.098 121.668 120.570 -0.001 0.000 3.194 12 I HA 0.112 4.282 4.170 0.000 0.000 0.283 12 I C 1.605 177.754 176.117 0.053 0.000 1.199 12 I CA 0.343 61.644 61.300 0.002 0.000 1.328 12 I CB 0.624 38.613 38.000 -0.019 0.000 1.404 12 I HN 0.714 nan 8.210 nan 0.000 0.618 13 K N 2.318 122.743 120.400 0.041 0.000 2.286 13 K HA 0.074 4.394 4.320 0.000 0.000 0.203 13 K C 1.547 178.192 176.600 0.075 0.000 1.078 13 K CA 0.913 57.255 56.287 0.091 0.000 0.957 13 K CB 0.465 33.008 32.500 0.071 0.000 1.018 13 K HN 0.532 nan 8.250 nan 0.000 0.484 14 R N -0.520 119.985 120.500 0.009 0.000 2.663 14 R HA 0.244 4.584 4.340 0.000 0.000 0.199 14 R C 1.055 177.164 176.300 -0.318 0.000 0.870 14 R CA 0.761 56.861 56.100 -0.000 0.000 1.040 14 R CB -0.125 30.221 30.300 0.076 0.000 1.524 14 R HN 0.185 nan 8.270 nan 0.000 0.643 15 G N -0.231 108.328 108.800 -0.402 0.000 2.379 15 G HA2 0.038 3.998 3.960 0.000 0.000 0.287 15 G HA3 0.038 3.998 3.960 0.000 0.000 0.287 15 G C -0.627 173.970 174.900 -0.504 0.000 1.422 15 G CA 0.224 44.946 45.100 -0.631 0.000 1.081 15 G HN 0.220 nan 8.290 nan 0.000 0.569 16 T N -0.619 113.727 114.554 -0.346 0.000 2.859 16 T HA 0.481 4.831 4.350 0.000 0.000 0.281 16 T C -0.515 174.122 174.700 -0.105 0.000 1.005 16 T CA -0.300 61.700 62.100 -0.166 0.000 1.025 16 T CB 1.900 70.698 68.868 -0.117 0.000 0.977 16 T HN 0.254 nan 8.240 nan 0.000 0.458 17 V N 4.356 124.234 119.914 -0.060 0.000 2.350 17 V HA 0.379 4.499 4.120 0.000 0.000 0.285 17 V C 0.024 176.094 176.094 -0.040 0.000 1.014 17 V CA -0.657 61.612 62.300 -0.050 0.000 0.831 17 V CB 1.167 32.966 31.823 -0.041 0.000 1.000 17 V HN 0.825 nan 8.190 nan 0.000 0.433 18 I N 4.102 124.648 120.570 -0.040 0.000 2.261 18 I HA 0.209 4.380 4.170 0.000 0.000 0.285 18 I C 0.666 176.760 176.117 -0.038 0.000 1.113 18 I CA -0.008 61.277 61.300 -0.026 0.000 1.377 18 I CB -0.080 37.910 38.000 -0.017 0.000 1.530 18 I HN 0.560 nan 8.210 nan 0.000 0.607 19 D N 3.915 124.266 120.400 -0.080 0.000 2.361 19 D HA -0.043 4.597 4.640 0.000 0.000 0.239 19 D C 0.642 176.868 176.300 -0.123 0.000 1.200 19 D CA 0.412 54.287 54.000 -0.208 0.000 0.915 19 D CB 0.535 41.094 40.800 -0.401 0.000 1.170 19 D HN 0.405 nan 8.370 nan 0.000 0.444 20 H N 0.062 119.143 119.070 0.018 0.000 2.819 20 H HA -0.162 4.394 4.556 0.000 0.000 0.323 20 H C -0.279 175.066 175.328 0.028 0.000 1.243 20 H CA 0.299 56.359 56.048 0.021 0.000 1.163 20 H CB -1.994 27.779 29.762 0.019 0.000 1.493 20 H HN 0.357 nan 8.280 nan 0.000 0.434 21 I N 1.771 122.407 120.570 0.110 0.000 2.342 21 I HA 0.153 4.323 4.170 0.000 0.000 0.291 21 I C -1.671 174.502 176.117 0.094 0.000 1.010 21 I CA -1.699 59.657 61.300 0.094 0.000 1.308 21 I CB 1.139 39.182 38.000 0.072 0.000 1.400 21 I HN -0.148 nan 8.210 nan 0.000 0.488 22 P HA -0.056 nan 4.420 nan 0.000 0.261 22 P C -0.341 177.006 177.300 0.078 0.000 1.183 22 P CA 0.013 63.162 63.100 0.081 0.000 0.761 22 P CB 0.425 32.173 31.700 0.081 0.000 0.785 23 A N 4.160 127.020 122.820 0.066 0.000 2.609 23 A HA -0.016 4.304 4.320 0.000 0.000 0.232 23 A C 1.133 178.757 177.584 0.065 0.000 1.041 23 A CA 0.617 52.690 52.037 0.059 0.000 0.753 23 A CB -0.683 18.345 19.000 0.046 0.000 0.966 23 A HN 0.592 nan 8.150 nan 0.000 0.510 24 Q N -0.060 119.780 119.800 0.065 0.000 2.481 24 Q HA -0.184 4.157 4.340 0.000 0.000 0.258 24 Q C 0.031 176.094 176.000 0.105 0.000 0.961 24 Q CA 1.770 57.618 55.803 0.076 0.000 1.121 24 Q CB -1.828 26.946 28.738 0.061 0.000 1.503 24 Q HN 0.784 nan 8.270 nan 0.000 0.544 25 I N -2.778 117.857 120.570 0.108 0.000 4.439 25 I HA 0.218 4.389 4.170 0.000 0.000 0.331 25 I C 1.660 177.838 176.117 0.102 0.000 1.345 25 I CA 0.549 61.919 61.300 0.116 0.000 1.193 25 I CB 0.162 38.242 38.000 0.133 0.000 1.221 25 I HN 0.325 nan 8.210 nan 0.000 0.429 26 G N 1.382 110.248 108.800 0.110 0.000 2.459 26 G HA2 -0.346 3.614 3.960 0.000 0.000 0.217 26 G HA3 -0.346 3.614 3.960 0.000 0.000 0.217 26 G C 1.420 176.395 174.900 0.125 0.000 1.183 26 G CA 0.769 45.930 45.100 0.101 0.000 0.776 26 G HN 0.350 nan 8.290 nan 0.000 0.552 27 F N 2.023 121.970 119.950 -0.006 0.000 2.120 27 F HA -0.101 4.426 4.527 0.000 0.000 0.300 27 F C 2.525 178.300 175.800 -0.041 0.000 1.095 27 F CA 1.889 59.878 58.000 -0.019 0.000 1.249 27 F CB -0.336 38.654 39.000 -0.017 0.000 0.995 27 F HN 0.131 nan 8.300 nan 0.000 0.480 28 K N 0.687 121.032 120.400 -0.093 0.000 2.020 28 K HA -0.183 4.137 4.320 0.000 0.000 0.212 28 K C 2.127 178.532 176.600 -0.325 0.000 1.050 28 K CA 2.170 58.308 56.287 -0.247 0.000 0.929 28 K CB -0.806 31.627 32.500 -0.111 0.000 0.714 28 K HN 0.432 nan 8.250 nan 0.000 0.443 29 L N 0.224 121.345 121.223 -0.170 0.000 2.042 29 L HA -0.197 4.143 4.340 0.000 0.000 0.210 29 L C 2.401 179.245 176.870 -0.043 0.000 1.076 29 L CA 1.254 56.064 54.840 -0.051 0.000 0.749 29 L CB -0.565 41.543 42.059 0.082 0.000 0.893 29 L HN 0.189 nan 8.230 nan 0.000 0.432 30 L N -0.933 120.237 121.223 -0.088 0.000 2.046 30 L HA -0.196 4.144 4.340 0.000 0.000 0.208 30 L C 2.656 179.416 176.870 -0.185 0.000 1.077 30 L CA 1.196 55.983 54.840 -0.087 0.000 0.747 30 L CB -0.491 41.541 42.059 -0.045 0.000 0.896 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 S N -0.130 115.347 115.700 -0.373 0.000 2.341 31 S HA -0.102 4.368 4.470 0.000 0.000 0.216 31 S C 1.819 176.212 174.600 -0.345 0.000 1.034 31 S CA 0.760 58.714 58.200 -0.409 0.000 0.964 31 S CB -0.400 62.409 63.200 -0.653 0.000 0.882 31 S HN 0.236 nan 8.310 nan 0.000 0.469 32 L N 0.910 121.859 121.223 -0.457 0.000 2.043 32 L HA -0.019 4.321 4.340 0.000 0.000 0.212 32 L C 0.757 177.221 176.870 -0.676 0.000 1.075 32 L CA 1.861 56.324 54.840 -0.629 0.000 0.752 32 L CB -0.484 41.001 42.059 -0.957 0.000 0.891 32 L HN 0.231 nan 8.230 nan 0.000 0.432 33 F N 0.608 120.443 119.950 -0.190 0.000 2.819 33 F HA 0.286 4.813 4.527 0.001 0.000 0.294 33 F C 0.744 176.486 175.800 -0.096 0.000 1.166 33 F CA -0.900 57.025 58.000 -0.125 0.000 1.374 33 F CB -0.851 38.081 39.000 -0.114 0.000 0.956 33 F HN -0.077 nan 8.300 nan 0.000 0.509 34 K N 0.884 121.275 120.400 -0.015 0.000 3.903 34 K HA -0.232 4.088 4.320 0.000 0.000 0.275 34 K C 0.939 177.549 176.600 0.017 0.000 0.825 34 K CA 0.039 56.317 56.287 -0.015 0.000 0.684 34 K CB -1.132 31.363 32.500 -0.008 0.000 1.707 34 K HN 0.522 nan 8.250 nan 0.000 0.435 35 L N -0.259 120.974 121.223 0.016 0.000 2.102 35 L HA -0.095 4.245 4.340 0.000 0.000 0.202 35 L C 2.282 179.153 176.870 0.001 0.000 1.076 35 L CA 1.595 56.444 54.840 0.016 0.000 0.761 35 L CB -0.601 41.470 42.059 0.019 0.000 0.921 35 L HN 0.504 nan 8.230 nan 0.000 0.444 36 T N -1.848 112.703 114.554 -0.005 0.000 3.309 36 T HA -0.122 4.228 4.350 0.000 0.000 0.265 36 T C 0.500 175.201 174.700 0.000 0.000 1.194 36 T CA 0.513 62.613 62.100 0.001 0.000 1.037 36 T CB -0.727 68.144 68.868 0.006 0.000 0.917 36 T HN 0.389 nan 8.240 nan 0.000 0.558 37 E N 1.808 122.008 120.200 -0.001 0.000 2.267 37 E HA 0.430 4.780 4.350 0.000 0.000 0.241 37 E C -0.688 175.913 176.600 0.002 0.000 0.950 37 E CA -0.549 55.851 56.400 0.000 0.000 0.776 37 E CB 0.817 30.517 29.700 0.000 0.000 1.207 37 E HN 0.408 nan 8.360 nan 0.000 0.436 38 T N -0.208 114.346 114.554 0.001 0.000 2.770 38 T HA 0.108 4.458 4.350 0.000 0.000 0.323 38 T C -0.245 174.455 174.700 -0.001 0.000 1.683 38 T CA -0.828 61.272 62.100 -0.000 0.000 1.024 38 T CB 1.326 70.191 68.868 -0.005 0.000 1.557 38 T HN 0.126 nan 8.240 nan 0.000 0.494 39 D N -0.157 120.243 120.400 -0.000 0.000 2.354 39 D HA 0.038 4.678 4.640 0.000 0.000 0.209 39 D C 0.591 176.889 176.300 -0.003 0.000 1.015 39 D CA 0.320 54.320 54.000 0.000 0.000 0.867 39 D CB 0.350 41.152 40.800 0.002 0.000 0.933 39 D HN 0.272 nan 8.370 nan 0.000 0.520 40 Q N 1.091 120.887 119.800 -0.007 0.000 2.432 40 Q HA 0.079 4.419 4.340 0.000 0.000 0.264 40 Q C 0.594 176.584 176.000 -0.016 0.000 1.035 40 Q CA 0.237 56.032 55.803 -0.014 0.000 0.908 40 Q CB 1.137 29.861 28.738 -0.023 0.000 1.280 40 Q HN 0.158 nan 8.270 nan 0.000 0.455 41 R N 1.264 121.751 120.500 -0.020 0.000 2.615 41 R HA 0.473 4.813 4.340 0.000 0.000 0.270 41 R C -0.465 175.819 176.300 -0.026 0.000 1.081 41 R CA -0.074 56.014 56.100 -0.020 0.000 1.154 41 R CB 0.450 30.738 30.300 -0.020 0.000 1.063 41 R HN 0.580 nan 8.270 nan 0.000 0.519 42 I N 1.491 122.049 120.570 -0.021 0.000 2.692 42 I HA 0.183 4.353 4.170 0.000 0.000 0.293 42 I C -1.016 175.091 176.117 -0.017 0.000 1.200 42 I CA -0.699 60.588 61.300 -0.022 0.000 1.036 42 I CB 2.781 40.773 38.000 -0.013 0.000 1.258 42 I HN 0.575 nan 8.210 nan 0.000 0.421 43 T N 6.307 120.848 114.554 -0.021 0.000 2.864 43 T HA 0.607 4.957 4.350 0.000 0.000 0.310 43 T C -0.316 174.376 174.700 -0.014 0.000 1.040 43 T CA -0.296 61.793 62.100 -0.018 0.000 0.977 43 T CB 0.619 69.472 68.868 -0.025 0.000 0.976 43 T HN 0.245 nan 8.240 nan 0.000 0.459 44 I N 2.286 122.853 120.570 -0.004 0.000 2.377 44 I HA 0.616 4.787 4.170 0.000 0.000 0.293 44 I C 0.797 176.915 176.117 0.002 0.000 0.987 44 I CA -0.833 60.470 61.300 0.004 0.000 1.185 44 I CB 1.719 39.733 38.000 0.024 0.000 1.341 44 I HN 0.669 nan 8.210 nan 0.000 0.455 45 G N 6.831 115.632 108.800 0.000 0.000 2.388 45 G HA2 0.767 4.728 3.960 0.000 0.000 0.330 45 G HA3 0.767 4.728 3.960 0.000 0.000 0.330 45 G C -0.989 173.916 174.900 0.009 0.000 1.142 45 G CA -0.513 44.586 45.100 -0.002 0.000 0.908 45 G HN 0.453 nan 8.290 nan 0.000 0.473 46 L N 2.042 123.268 121.223 0.005 0.000 2.406 46 L HA 0.398 4.738 4.340 0.000 0.000 0.272 46 L C -0.515 176.358 176.870 0.006 0.000 0.980 46 L CA -1.056 53.790 54.840 0.011 0.000 0.831 46 L CB 1.815 43.877 42.059 0.004 0.000 1.253 46 L HN 0.598 nan 8.230 nan 0.000 0.406 47 N N 3.022 121.731 118.700 0.015 0.000 2.725 47 N HA -0.134 4.606 4.740 0.000 0.000 0.256 47 N C -1.024 174.492 175.510 0.010 0.000 1.087 47 N CA 0.658 53.716 53.050 0.014 0.000 0.690 47 N CB -0.948 37.542 38.487 0.006 0.000 0.891 47 N HN 0.504 nan 8.380 nan 0.000 0.553 48 L N 0.208 121.439 121.223 0.013 0.000 2.360 48 L HA 0.571 4.912 4.340 0.000 0.000 0.271 48 L C -1.895 174.985 176.870 0.018 0.000 1.057 48 L CA -1.887 52.958 54.840 0.009 0.000 0.803 48 L CB 1.087 43.148 42.059 0.002 0.000 1.207 48 L HN -0.117 nan 8.230 nan 0.000 0.445 49 P HA 0.164 nan 4.420 nan 0.000 0.280 49 P C -1.096 176.223 177.300 0.031 0.000 1.244 49 P CA -0.190 62.922 63.100 0.020 0.000 0.784 49 P CB 1.412 33.120 31.700 0.012 0.000 0.913 50 S N 1.567 117.294 115.700 0.044 0.000 2.541 50 S HA 0.557 5.028 4.470 0.000 0.000 0.280 50 S C 1.061 175.692 174.600 0.051 0.000 1.112 50 S CA -0.532 57.709 58.200 0.068 0.000 0.925 50 S CB 0.824 64.096 63.200 0.120 0.000 1.067 50 S HN 0.465 nan 8.310 nan 0.000 0.479 51 G N 1.800 110.630 108.800 0.051 0.000 2.956 51 G HA2 0.157 4.117 3.960 0.000 0.000 0.207 51 G HA3 0.157 4.117 3.960 0.000 0.000 0.207 51 G C 0.541 175.451 174.900 0.015 0.000 1.162 51 G CA 0.096 45.213 45.100 0.029 0.000 0.796 51 G HN 0.777 nan 8.290 nan 0.000 0.527 52 E N -1.064 119.144 120.200 0.013 0.000 2.467 52 E HA 0.248 4.598 4.350 0.000 0.000 0.213 52 E C 0.341 176.932 176.600 -0.014 0.000 0.823 52 E CA 0.145 56.528 56.400 -0.028 0.000 1.233 52 E CB 0.601 30.235 29.700 -0.111 0.000 1.233 52 E HN 0.325 nan 8.360 nan 0.000 0.585 53 M N -0.129 119.483 119.600 0.020 0.000 2.457 53 M HA 0.389 4.869 4.480 0.000 0.000 0.300 53 M C 0.909 177.230 176.300 0.036 0.000 1.141 53 M CA -0.646 54.672 55.300 0.031 0.000 0.901 53 M CB 1.928 34.563 32.600 0.058 0.000 1.687 53 M HN 0.062 nan 8.290 nan 0.000 0.449 54 G N 2.464 111.280 108.800 0.028 0.000 2.628 54 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 54 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 54 G C 0.641 175.558 174.900 0.029 0.000 1.240 54 G CA 0.953 46.068 45.100 0.025 0.000 0.792 54 G HN 0.530 nan 8.290 nan 0.000 0.593 55 R N -0.258 120.263 120.500 0.034 0.000 2.807 55 R HA 0.622 4.962 4.340 0.000 0.000 0.276 55 R C -0.897 175.433 176.300 0.049 0.000 0.979 55 R CA -0.704 55.417 56.100 0.035 0.000 0.928 55 R CB 2.115 32.431 30.300 0.027 0.000 1.191 55 R HN 0.512 nan 8.270 nan 0.000 0.471 56 K N -0.687 119.743 120.400 0.050 0.000 2.556 56 K HA 0.498 4.819 4.320 0.000 0.000 0.274 56 K C -1.173 175.451 176.600 0.040 0.000 0.966 56 K CA -0.853 55.471 56.287 0.062 0.000 0.865 56 K CB 1.315 33.876 32.500 0.102 0.000 1.444 56 K HN 0.180 nan 8.250 nan 0.000 0.433 57 D N 0.634 121.059 120.400 0.042 0.000 2.384 57 D HA 0.599 5.240 4.640 0.000 0.000 0.250 57 D C -0.432 175.871 176.300 0.006 0.000 1.029 57 D CA -0.414 53.603 54.000 0.029 0.000 0.990 57 D CB 1.320 42.148 40.800 0.048 0.000 1.175 57 D HN 0.429 nan 8.370 nan 0.000 0.532 58 L N 0.494 121.716 121.223 -0.001 0.000 2.434 58 L HA 0.511 4.852 4.340 0.000 0.000 0.260 58 L C -0.741 176.124 176.870 -0.008 0.000 0.983 58 L CA -0.673 54.154 54.840 -0.022 0.000 0.820 58 L CB 2.474 44.508 42.059 -0.041 0.000 1.361 58 L HN 0.215 nan 8.230 nan 0.000 0.410 59 I N 2.140 122.701 120.570 -0.016 0.000 2.714 59 I HA 0.228 4.398 4.170 0.000 0.000 0.276 59 I C -0.568 175.530 176.117 -0.030 0.000 1.196 59 I CA -0.454 60.839 61.300 -0.012 0.000 1.068 59 I CB 1.269 39.268 38.000 -0.001 0.000 1.291 59 I HN 0.446 nan 8.210 nan 0.000 0.530 60 K N 5.899 126.278 120.400 -0.035 0.000 2.310 60 K HA 0.510 4.830 4.320 0.000 0.000 0.290 60 K C -0.474 176.092 176.600 -0.056 0.000 1.077 60 K CA -0.054 56.203 56.287 -0.050 0.000 0.922 60 K CB 1.111 33.583 32.500 -0.046 0.000 1.057 60 K HN 0.489 nan 8.250 nan 0.000 0.479 61 I N 3.120 123.642 120.570 -0.080 0.000 2.354 61 I HA 0.144 4.315 4.170 0.000 0.000 0.286 61 I C 0.394 176.427 176.117 -0.139 0.000 1.007 61 I CA -0.612 60.634 61.300 -0.090 0.000 1.167 61 I CB 1.308 39.256 38.000 -0.087 0.000 1.320 61 I HN 0.605 nan 8.210 nan 0.000 0.458 62 E N 5.787 125.919 120.200 -0.114 0.000 2.371 62 E HA 0.133 4.483 4.350 0.000 0.000 0.257 62 E C 0.193 176.698 176.600 -0.158 0.000 1.134 62 E CA -0.236 56.084 56.400 -0.133 0.000 0.919 62 E CB 0.511 30.167 29.700 -0.073 0.000 1.025 62 E HN 0.583 nan 8.360 nan 0.000 0.438 63 N N 0.979 119.573 118.700 -0.177 0.000 2.701 63 N HA -0.195 4.545 4.740 0.000 0.000 0.252 63 N C -1.372 174.060 175.510 -0.129 0.000 1.002 63 N CA 0.761 53.740 53.050 -0.118 0.000 0.758 63 N CB -0.633 37.844 38.487 -0.016 0.000 0.937 63 N HN 0.310 nan 8.380 nan 0.000 0.538 64 T N 0.604 114.958 114.554 -0.333 0.000 3.705 64 T HA 0.337 4.687 4.350 0.000 0.000 0.342 64 T C -0.941 173.564 174.700 -0.326 0.000 1.043 64 T CA -0.569 61.426 62.100 -0.176 0.000 1.071 64 T CB 0.589 69.399 68.868 -0.096 0.000 1.124 64 T HN 0.073 nan 8.240 nan 0.000 0.467 65 F N 2.225 122.169 119.950 -0.011 0.000 2.458 65 F HA 0.710 5.237 4.527 0.000 0.000 0.330 65 F C 0.242 176.027 175.800 -0.024 0.000 1.082 65 F CA -1.272 56.718 58.000 -0.016 0.000 0.995 65 F CB 1.035 40.028 39.000 -0.012 0.000 1.170 65 F HN 0.247 nan 8.300 nan 0.000 0.478 66 L N 1.501 122.811 121.223 0.144 0.000 2.334 66 L HA 0.600 4.940 4.340 0.000 0.000 0.270 66 L C 0.140 177.043 176.870 0.056 0.000 1.018 66 L CA -0.802 54.069 54.840 0.052 0.000 0.811 66 L CB 1.897 43.945 42.059 -0.019 0.000 1.271 66 L HN 0.746 nan 8.230 nan 0.000 0.443 67 S N -1.079 114.632 115.700 0.019 0.000 2.730 67 S HA 0.181 4.651 4.470 0.000 0.000 0.284 67 S C 0.516 175.114 174.600 -0.003 0.000 1.153 67 S CA -0.745 57.462 58.200 0.011 0.000 0.995 67 S CB 1.531 64.734 63.200 0.005 0.000 1.058 67 S HN 0.723 nan 8.310 nan 0.000 0.552 68 E N -0.334 119.866 120.200 -0.001 0.000 2.511 68 E HA -0.126 4.224 4.350 0.000 0.000 0.196 68 E C 0.416 177.011 176.600 -0.008 0.000 1.066 68 E CA 0.310 56.708 56.400 -0.004 0.000 0.871 68 E CB 0.011 29.712 29.700 0.001 0.000 0.863 68 E HN 0.628 nan 8.360 nan 0.000 0.520 69 D N 0.240 120.634 120.400 -0.009 0.000 2.201 69 D HA -0.054 4.586 4.640 0.000 0.000 0.209 69 D C 1.658 177.943 176.300 -0.026 0.000 0.961 69 D CA 0.682 54.678 54.000 -0.006 0.000 0.861 69 D CB 0.344 41.145 40.800 0.003 0.000 0.997 69 D HN 0.254 nan 8.370 nan 0.000 0.486 70 Q N 0.037 119.807 119.800 -0.050 0.000 2.123 70 Q HA -0.014 4.326 4.340 0.000 0.000 0.196 70 Q C 2.314 178.209 176.000 -0.175 0.000 0.958 70 Q CA 0.439 56.171 55.803 -0.118 0.000 0.841 70 Q CB 0.374 29.045 28.738 -0.112 0.000 0.915 70 Q HN 0.057 nan 8.270 nan 0.000 0.455 71 V N 1.684 121.534 119.914 -0.106 0.000 2.594 71 V HA -0.244 3.876 4.120 0.000 0.000 0.253 71 V C 1.316 177.366 176.094 -0.074 0.000 1.069 71 V CA 1.785 64.027 62.300 -0.096 0.000 1.082 71 V CB -0.369 31.429 31.823 -0.042 0.000 0.680 71 V HN 0.325 nan 8.190 nan 0.000 0.469 72 D N -0.742 119.628 120.400 -0.049 0.000 2.117 72 D HA -0.142 4.499 4.640 0.000 0.000 0.197 72 D C 2.345 178.647 176.300 0.003 0.000 0.987 72 D CA 0.814 54.805 54.000 -0.014 0.000 0.829 72 D CB -0.219 40.582 40.800 0.001 0.000 0.961 72 D HN 0.313 nan 8.370 nan 0.000 0.460 73 Q N 0.250 120.037 119.800 -0.022 0.000 2.133 73 Q HA -0.139 4.201 4.340 0.000 0.000 0.208 73 Q C 2.473 178.594 176.000 0.202 0.000 0.991 73 Q CA 0.734 56.588 55.803 0.084 0.000 0.867 73 Q CB -0.560 28.176 28.738 -0.003 0.000 0.911 73 Q HN 0.434 nan 8.270 nan 0.000 0.417 74 L N -0.080 121.161 121.223 0.030 0.000 2.349 74 L HA -0.152 4.188 4.340 0.000 0.000 0.220 74 L C 2.389 179.368 176.870 0.183 0.000 1.130 74 L CA 0.679 55.619 54.840 0.166 0.000 0.791 74 L CB -0.861 41.211 42.059 0.021 0.000 0.918 74 L HN 0.078 nan 8.230 nan 0.000 0.444 75 A N 0.643 123.519 122.820 0.092 0.000 1.892 75 A HA -0.225 4.095 4.320 0.000 0.000 0.218 75 A C 2.250 179.822 177.584 -0.021 0.000 1.188 75 A CA 1.667 53.724 52.037 0.033 0.000 0.631 75 A CB -0.737 18.269 19.000 0.010 0.000 0.822 75 A HN 0.417 nan 8.150 nan 0.000 0.447 76 L N -2.153 119.038 121.223 -0.055 0.000 2.551 76 L HA -0.110 4.230 4.340 0.000 0.000 0.228 76 L C 1.667 178.220 176.870 -0.529 0.000 1.153 76 L CA 0.959 55.591 54.840 -0.347 0.000 0.851 76 L CB -0.177 41.615 42.059 -0.445 0.000 0.959 76 L HN 0.631 nan 8.230 nan 0.000 0.451 77 Y N -1.646 118.655 120.300 0.001 0.000 2.736 77 Y HA 0.313 4.863 4.550 0.000 0.000 0.272 77 Y C 1.265 177.185 175.900 0.032 0.000 1.118 77 Y CA 0.073 58.190 58.100 0.027 0.000 1.248 77 Y CB 0.282 38.793 38.460 0.085 0.000 1.437 77 Y HN -0.074 nan 8.280 nan 0.000 0.481 78 A N 0.552 123.493 122.820 0.201 0.000 3.165 78 A HA 0.448 4.769 4.320 0.000 0.000 0.331 78 A C -2.230 175.399 177.584 0.076 0.000 1.034 78 A CA -1.256 50.856 52.037 0.125 0.000 0.906 78 A CB -0.240 18.836 19.000 0.127 0.000 1.054 78 A HN 0.044 nan 8.150 nan 0.000 0.484 79 P HA -0.239 nan 4.420 nan 0.000 0.210 79 P C 0.757 178.071 177.300 0.023 0.000 1.151 79 P CA 1.434 64.544 63.100 0.016 0.000 0.949 79 P CB 0.203 31.901 31.700 -0.003 0.000 0.786 80 Q N -0.938 118.876 119.800 0.024 0.000 2.294 80 Q HA 0.341 4.682 4.340 0.000 0.000 0.256 80 Q C 0.056 176.080 176.000 0.041 0.000 0.907 80 Q CA -0.071 55.742 55.803 0.018 0.000 0.954 80 Q CB -0.387 28.349 28.738 -0.003 0.000 1.102 80 Q HN 0.157 nan 8.270 nan 0.000 0.429 81 A N 0.528 123.388 122.820 0.067 0.000 2.309 81 A HA 0.440 4.760 4.320 0.000 0.000 0.298 81 A C 0.162 177.807 177.584 0.102 0.000 1.165 81 A CA -0.256 51.846 52.037 0.110 0.000 0.821 81 A CB 0.902 19.958 19.000 0.094 0.000 1.102 81 A HN 0.103 nan 8.150 nan 0.000 0.500 82 T N 1.012 115.662 114.554 0.159 0.000 2.913 82 T HA 0.538 4.888 4.350 0.000 0.000 0.287 82 T C -0.671 174.069 174.700 0.066 0.000 1.008 82 T CA -0.128 62.048 62.100 0.126 0.000 1.067 82 T CB 0.324 69.321 68.868 0.214 0.000 0.996 82 T HN 0.679 nan 8.240 nan 0.000 0.513 83 V N 5.974 125.915 119.914 0.046 0.000 2.577 83 V HA 0.454 4.574 4.120 0.000 0.000 0.294 83 V C -0.927 175.186 176.094 0.031 0.000 1.052 83 V CA -1.141 61.174 62.300 0.024 0.000 0.891 83 V CB 1.835 33.666 31.823 0.013 0.000 1.017 83 V HN 0.903 nan 8.190 nan 0.000 0.436 84 N N 3.973 122.689 118.700 0.027 0.000 2.272 84 N HA 0.633 5.374 4.740 0.000 0.000 0.305 84 N C -0.569 174.974 175.510 0.055 0.000 1.103 84 N CA -0.865 52.211 53.050 0.043 0.000 0.791 84 N CB 2.482 40.993 38.487 0.040 0.000 1.356 84 N HN 0.495 nan 8.380 nan 0.000 0.486 85 R N 0.488 121.050 120.500 0.104 0.000 2.541 85 R HA 0.719 5.059 4.340 0.000 0.000 0.254 85 R C -0.127 176.262 176.300 0.148 0.000 1.130 85 R CA -0.685 55.527 56.100 0.187 0.000 1.152 85 R CB 0.939 31.447 30.300 0.346 0.000 1.222 85 R HN 0.589 nan 8.270 nan 0.000 0.579 86 I N -0.570 120.121 120.570 0.201 0.000 2.752 86 I HA 0.251 4.422 4.170 0.000 0.000 0.290 86 I C -1.712 174.503 176.117 0.162 0.000 1.507 86 I CA -1.081 60.300 61.300 0.135 0.000 1.038 86 I CB 2.254 40.302 38.000 0.079 0.000 1.390 86 I HN 0.632 nan 8.210 nan 0.000 0.435 87 D N 3.406 123.870 120.400 0.106 0.000 2.732 87 D HA 0.266 4.906 4.640 0.000 0.000 0.229 87 D C -0.086 176.214 176.300 -0.001 0.000 1.152 87 D CA -0.825 53.224 54.000 0.083 0.000 0.854 87 D CB 1.874 42.715 40.800 0.068 0.000 1.590 87 D HN 0.676 nan 8.370 nan 0.000 0.468 88 N N 1.185 119.874 118.700 -0.019 0.000 2.707 88 N HA -0.320 4.420 4.740 0.000 0.000 0.253 88 N C -0.499 174.780 175.510 -0.385 0.000 0.998 88 N CA 1.181 54.128 53.050 -0.172 0.000 0.751 88 N CB -1.964 36.392 38.487 -0.218 0.000 0.920 88 N HN 0.636 nan 8.380 nan 0.000 0.539 89 Y N -3.289 117.026 120.300 0.026 0.000 2.967 89 Y HA -0.261 4.289 4.550 0.000 0.000 0.208 89 Y C -0.325 175.588 175.900 0.022 0.000 1.214 89 Y CA 0.781 58.893 58.100 0.020 0.000 0.915 89 Y CB -1.868 36.600 38.460 0.013 0.000 1.218 89 Y HN 0.410 nan 8.280 nan 0.000 0.472 90 E N 0.317 120.539 120.200 0.037 0.000 2.290 90 E HA 0.661 5.011 4.350 0.000 0.000 0.274 90 E C -0.971 175.655 176.600 0.042 0.000 0.889 90 E CA -0.921 55.490 56.400 0.018 0.000 0.760 90 E CB 2.021 31.684 29.700 -0.062 0.000 1.206 90 E HN 0.332 nan 8.360 nan 0.000 0.419 91 V N 4.527 124.471 119.914 0.051 0.000 2.673 91 V HA 0.035 4.156 4.120 0.000 0.000 0.303 91 V C 0.789 176.908 176.094 0.043 0.000 1.046 91 V CA 0.306 62.637 62.300 0.052 0.000 1.126 91 V CB 1.029 32.880 31.823 0.047 0.000 0.934 91 V HN 0.728 nan 8.190 nan 0.000 0.487 92 V N 3.288 123.236 119.914 0.055 0.000 2.950 92 V HA 0.384 4.504 4.120 0.000 0.000 0.231 92 V C 1.142 177.259 176.094 0.038 0.000 1.205 92 V CA 1.006 63.332 62.300 0.043 0.000 1.239 92 V CB 0.576 32.429 31.823 0.050 0.000 1.050 92 V HN 0.905 nan 8.190 nan 0.000 0.498 93 G N 1.502 110.334 108.800 0.053 0.000 3.039 93 G HA2 0.430 4.390 3.960 0.000 0.000 0.329 93 G HA3 0.430 4.390 3.960 0.000 0.000 0.329 93 G C -0.525 174.403 174.900 0.046 0.000 1.361 93 G CA -0.385 44.740 45.100 0.042 0.000 1.088 93 G HN 0.222 nan 8.290 nan 0.000 0.501 94 K N 0.988 121.411 120.400 0.038 0.000 2.258 94 K HA 0.574 4.894 4.320 0.000 0.000 0.264 94 K C 0.304 176.924 176.600 0.034 0.000 1.007 94 K CA 0.040 56.350 56.287 0.039 0.000 0.941 94 K CB 0.927 33.450 32.500 0.038 0.000 0.966 94 K HN 0.676 nan 8.250 nan 0.000 0.480 95 S N 0.999 116.720 115.700 0.034 0.000 2.611 95 S HA 0.449 4.919 4.470 0.000 0.000 0.270 95 S C -1.251 173.366 174.600 0.028 0.000 1.131 95 S CA -1.306 56.910 58.200 0.027 0.000 0.826 95 S CB 1.353 64.567 63.200 0.024 0.000 1.095 95 S HN 0.604 nan 8.310 nan 0.000 0.461 96 R N 0.101 120.614 120.500 0.022 0.000 2.744 96 R HA 0.676 5.016 4.340 0.000 0.000 0.279 96 R C -3.140 173.169 176.300 0.014 0.000 0.977 96 R CA -2.110 54.002 56.100 0.021 0.000 0.906 96 R CB 1.737 32.050 30.300 0.021 0.000 1.197 96 R HN 0.410 nan 8.270 nan 0.000 0.463 97 P HA 0.094 nan 4.420 nan 0.000 0.276 97 P C -1.041 176.264 177.300 0.008 0.000 1.230 97 P CA -0.126 62.979 63.100 0.008 0.000 0.776 97 P CB 1.025 32.733 31.700 0.014 0.000 0.888 98 S N 2.069 117.772 115.700 0.005 0.000 2.542 98 S HA 0.484 4.954 4.470 0.000 0.000 0.293 98 S C -0.282 174.321 174.600 0.005 0.000 1.089 98 S CA -1.096 57.107 58.200 0.004 0.000 0.961 98 S CB 0.753 63.956 63.200 0.005 0.000 1.062 98 S HN 0.219 nan 8.310 nan 0.000 0.483 99 L N 2.460 123.683 121.223 0.001 0.000 2.628 99 L HA 0.147 4.488 4.340 0.000 0.000 0.274 99 L C -1.960 174.918 176.870 0.014 0.000 1.209 99 L CA -1.071 53.770 54.840 0.002 0.000 0.930 99 L CB -0.483 41.574 42.059 -0.004 0.000 1.183 99 L HN 0.484 nan 8.230 nan 0.000 0.492 100 P HA -0.028 nan 4.420 nan 0.000 0.271 100 P C 0.555 177.877 177.300 0.037 0.000 1.238 100 P CA -0.312 62.809 63.100 0.035 0.000 0.794 100 P CB 0.662 32.394 31.700 0.054 0.000 0.959 101 E N 0.533 120.757 120.200 0.040 0.000 2.046 101 E HA -0.121 4.229 4.350 0.000 0.000 0.190 101 E C 0.136 176.769 176.600 0.056 0.000 0.982 101 E CA 0.773 57.197 56.400 0.039 0.000 0.800 101 E CB 0.216 29.936 29.700 0.033 0.000 0.756 101 E HN 0.383 nan 8.360 nan 0.000 0.449 102 R N -0.328 120.216 120.500 0.073 0.000 2.563 102 R HA 0.342 4.683 4.340 0.000 0.000 0.262 102 R C -1.206 175.173 176.300 0.131 0.000 1.128 102 R CA -0.619 55.545 56.100 0.108 0.000 0.969 102 R CB 0.204 30.564 30.300 0.100 0.000 1.251 102 R HN -0.100 nan 8.270 nan 0.000 0.442 103 I N 2.986 123.656 120.570 0.167 0.000 2.496 103 I HA 0.155 4.326 4.170 0.000 0.000 0.285 103 I C 0.154 176.404 176.117 0.222 0.000 1.080 103 I CA -0.120 61.284 61.300 0.173 0.000 1.404 103 I CB 0.495 38.576 38.000 0.134 0.000 1.403 103 I HN 0.571 nan 8.210 nan 0.000 0.539 104 D N 4.529 125.041 120.400 0.185 0.000 2.530 104 D HA 0.162 4.802 4.640 0.000 0.000 0.282 104 D C 1.048 177.461 176.300 0.188 0.000 1.204 104 D CA -0.526 53.587 54.000 0.189 0.000 1.093 104 D CB 0.231 41.114 40.800 0.138 0.000 1.154 104 D HN 0.464 nan 8.370 nan 0.000 0.593 105 N N -0.105 118.693 118.700 0.164 0.000 1.887 105 N HA -0.263 4.477 4.740 0.000 0.000 0.138 105 N C 1.998 177.577 175.510 0.116 0.000 0.562 105 N CA 1.828 54.961 53.050 0.137 0.000 0.831 105 N CB -1.187 37.360 38.487 0.100 0.000 0.819 105 N HN 0.203 nan 8.380 nan 0.000 1.287 106 V N 1.443 121.410 119.914 0.089 0.000 2.313 106 V HA -0.261 3.859 4.120 0.000 0.000 0.261 106 V C 1.753 177.848 176.094 0.001 0.000 1.096 106 V CA 1.789 64.108 62.300 0.030 0.000 1.090 106 V CB -0.556 31.284 31.823 0.029 0.000 0.683 106 V HN 0.226 nan 8.190 nan 0.000 0.452 107 L N -0.972 120.261 121.223 0.017 0.000 2.687 107 L HA 0.712 5.052 4.340 0.000 0.000 0.252 107 L C -0.468 176.446 176.870 0.073 0.000 1.115 107 L CA -0.576 54.230 54.840 -0.058 0.000 0.893 107 L CB 1.463 43.336 42.059 -0.310 0.000 1.670 107 L HN 0.129 nan 8.230 nan 0.000 0.531 108 V N -2.256 117.687 119.914 0.048 0.000 2.697 108 V HA 0.204 4.324 4.120 0.000 0.000 0.296 108 V C -0.304 175.985 176.094 0.325 0.000 1.140 108 V CA -1.290 61.160 62.300 0.251 0.000 0.921 108 V CB 0.717 32.620 31.823 0.133 0.000 1.036 108 V HN 0.960 nan 8.190 nan 0.000 0.438 109 C N 7.372 127.089 119.300 0.695 0.000 2.465 109 C HA 0.300 4.760 4.460 0.000 0.000 0.402 109 C C -0.395 174.707 174.990 0.187 0.000 1.448 109 C CA 0.590 59.928 59.018 0.532 0.000 1.589 109 C CB 0.478 28.430 27.740 0.354 0.000 2.535 109 C HN 0.907 nan 8.230 nan 0.000 0.600 110 P HA -0.025 nan 4.420 nan 0.000 0.219 110 P C 0.235 177.472 177.300 -0.105 0.000 1.154 110 P CA 0.824 63.737 63.100 -0.311 0.000 0.826 110 P CB -0.311 30.933 31.700 -0.760 0.000 0.795 111 N N 0.810 119.500 118.700 -0.017 0.000 2.348 111 N HA -0.088 4.653 4.740 0.000 0.000 0.286 111 N C 0.562 176.167 175.510 0.160 0.000 1.371 111 N CA -0.014 53.190 53.050 0.257 0.000 0.966 111 N CB -0.076 38.694 38.487 0.471 0.000 1.356 111 N HN -0.132 nan 8.380 nan 0.000 0.490 112 S N 3.199 118.990 115.700 0.152 0.000 3.077 112 S HA -0.031 4.439 4.470 0.000 0.000 0.244 112 S C 0.803 175.463 174.600 0.100 0.000 1.013 112 S CA 0.114 58.421 58.200 0.179 0.000 1.121 112 S CB -0.610 62.661 63.200 0.118 0.000 0.847 112 S HN 0.742 nan 8.310 nan 0.000 0.514 113 N N -0.540 118.177 118.700 0.030 0.000 2.028 113 N HA 0.042 4.782 4.740 0.000 0.000 0.230 113 N C 0.123 175.575 175.510 -0.095 0.000 1.354 113 N CA -0.243 52.797 53.050 -0.017 0.000 0.855 113 N CB 0.289 38.790 38.487 0.022 0.000 1.111 113 N HN 0.408 nan 8.380 nan 0.000 0.480 114 C N 1.729 120.937 119.300 -0.154 0.000 2.702 114 C HA 0.206 4.666 4.460 0.000 0.000 0.411 114 C C 1.437 176.266 174.990 -0.268 0.000 1.286 114 C CA -0.141 58.773 59.018 -0.174 0.000 1.979 114 C CB -0.682 26.954 27.740 -0.174 0.000 2.728 114 C HN 0.256 nan 8.230 nan 0.000 0.652 115 I N 5.400 125.840 120.570 -0.218 0.000 2.280 115 I HA 0.039 4.210 4.170 0.000 0.000 0.287 115 I C 1.312 177.185 176.117 -0.406 0.000 1.121 115 I CA 0.375 61.530 61.300 -0.242 0.000 1.798 115 I CB -0.206 37.704 38.000 -0.150 0.000 1.489 115 I HN 0.883 nan 8.210 nan 0.000 0.805 116 S N 0.130 115.552 115.700 -0.464 0.000 2.505 116 S HA 0.098 4.568 4.470 0.000 0.000 0.216 116 S C 1.267 175.761 174.600 -0.176 0.000 1.018 116 S CA -0.126 57.811 58.200 -0.438 0.000 0.911 116 S CB 0.013 62.964 63.200 -0.416 0.000 0.818 116 S HN 0.629 nan 8.310 nan 0.000 0.497 117 H N 0.854 119.871 119.070 -0.089 0.000 2.426 117 H HA 0.516 5.072 4.556 0.000 0.000 0.286 117 H C 2.250 177.547 175.328 -0.052 0.000 0.990 117 H CA 0.203 56.218 56.048 -0.055 0.000 1.237 117 H CB 0.021 29.763 29.762 -0.033 0.000 1.466 117 H HN 0.454 nan 8.280 nan 0.000 0.525 118 A N 0.873 123.716 122.820 0.038 0.000 2.216 118 A HA -0.041 4.279 4.320 0.000 0.000 0.214 118 A C 0.571 178.145 177.584 -0.016 0.000 1.160 118 A CA 0.984 53.026 52.037 0.008 0.000 0.725 118 A CB 0.011 19.006 19.000 -0.009 0.000 0.784 118 A HN 0.288 nan 8.150 nan 0.000 0.472 119 E N -1.514 118.661 120.200 -0.041 0.000 2.450 119 E HA 0.377 4.727 4.350 0.000 0.000 0.272 119 E C -2.815 173.761 176.600 -0.039 0.000 0.967 119 E CA -1.974 54.400 56.400 -0.043 0.000 0.818 119 E CB 0.417 30.079 29.700 -0.063 0.000 1.401 119 E HN -0.131 nan 8.360 nan 0.000 0.450 120 P HA 0.103 nan 4.420 nan 0.000 0.220 120 P C -0.209 177.086 177.300 -0.008 0.000 1.806 120 P CA -0.042 63.053 63.100 -0.008 0.000 0.976 120 P CB -0.225 31.477 31.700 0.005 0.000 1.952 121 V N -2.215 117.673 119.914 -0.043 0.000 2.973 121 V HA 0.630 4.750 4.120 0.000 0.000 0.314 121 V C 0.114 176.222 176.094 0.023 0.000 1.066 121 V CA -0.671 61.603 62.300 -0.043 0.000 1.021 121 V CB 1.886 33.535 31.823 -0.291 0.000 1.076 121 V HN 0.011 nan 8.190 nan 0.000 0.462 122 S N 2.099 117.859 115.700 0.099 0.000 2.498 122 S HA 0.442 4.912 4.470 0.000 0.000 0.324 122 S C 0.100 174.812 174.600 0.186 0.000 1.071 122 S CA -0.180 58.094 58.200 0.123 0.000 1.113 122 S CB 0.985 64.255 63.200 0.118 0.000 0.976 122 S HN 1.189 nan 8.310 nan 0.000 0.462 123 S N 2.684 118.495 115.700 0.184 0.000 2.564 123 S HA 0.317 4.788 4.470 0.000 0.000 0.263 123 S C 0.121 174.897 174.600 0.294 0.000 1.378 123 S CA 0.264 58.627 58.200 0.271 0.000 0.996 123 S CB 0.424 63.832 63.200 0.347 0.000 0.881 123 S HN 0.827 nan 8.310 nan 0.000 0.555 124 S N 1.173 117.075 115.700 0.337 0.000 2.674 124 S HA 0.488 4.958 4.470 0.000 0.000 0.321 124 S C -2.134 172.590 174.600 0.206 0.000 0.934 124 S CA -0.669 57.711 58.200 0.301 0.000 0.827 124 S CB -0.264 63.019 63.200 0.138 0.000 1.041 124 S HN 0.552 nan 8.310 nan 0.000 0.470 125 F N 2.596 122.608 119.950 0.103 0.000 2.556 125 F HA 0.783 5.310 4.527 0.000 0.000 0.314 125 F C 0.540 176.383 175.800 0.071 0.000 1.106 125 F CA -0.603 57.457 58.000 0.100 0.000 0.911 125 F CB 1.904 40.980 39.000 0.126 0.000 1.190 125 F HN 0.745 nan 8.300 nan 0.000 0.448 126 A N 2.229 125.170 122.820 0.202 0.000 2.371 126 A HA 0.615 4.935 4.320 0.000 0.000 0.257 126 A C -0.344 177.321 177.584 0.136 0.000 1.089 126 A CA -0.435 51.678 52.037 0.126 0.000 0.794 126 A CB 0.693 19.731 19.000 0.063 0.000 1.029 126 A HN 0.644 nan 8.150 nan 0.000 0.488 127 V N 2.336 122.309 119.914 0.097 0.000 2.997 127 V HA 0.734 4.855 4.120 0.000 0.000 0.311 127 V C 0.374 176.503 176.094 0.058 0.000 1.066 127 V CA -0.439 61.908 62.300 0.079 0.000 1.039 127 V CB 1.424 33.279 31.823 0.054 0.000 1.081 127 V HN 0.970 nan 8.190 nan 0.000 0.467 128 R N 3.720 124.251 120.500 0.051 0.000 3.270 128 R HA 0.146 4.486 4.340 0.000 0.000 0.299 128 R C -0.981 175.342 176.300 0.038 0.000 1.188 128 R CA -0.543 55.580 56.100 0.039 0.000 1.090 128 R CB 0.507 30.830 30.300 0.038 0.000 1.329 128 R HN 0.755 nan 8.270 nan 0.000 0.381 129 K N 4.802 125.218 120.400 0.027 0.000 2.315 129 K HA 0.031 4.351 4.320 0.000 0.000 0.281 129 K C -0.236 176.381 176.600 0.028 0.000 1.086 129 K CA 0.211 56.514 56.287 0.026 0.000 1.042 129 K CB 0.419 32.928 32.500 0.014 0.000 0.949 129 K HN 0.471 nan 8.250 nan 0.000 0.450 130 R N 2.824 123.346 120.500 0.037 0.000 2.596 130 R HA 0.293 4.634 4.340 0.000 0.000 0.267 130 R C -0.562 175.755 176.300 0.028 0.000 1.026 130 R CA -0.375 55.743 56.100 0.030 0.000 1.087 130 R CB 0.949 31.268 30.300 0.031 0.000 1.132 130 R HN 0.689 nan 8.270 nan 0.000 0.531 131 A N 3.272 126.104 122.820 0.020 0.000 2.625 131 A HA -0.100 4.220 4.320 0.000 0.000 0.289 131 A C 0.392 177.989 177.584 0.021 0.000 1.411 131 A CA 1.369 53.417 52.037 0.017 0.000 1.035 131 A CB -1.163 17.844 19.000 0.012 0.000 0.992 131 A HN 0.958 nan 8.150 nan 0.000 0.580 132 N N -0.293 118.422 118.700 0.025 0.000 2.937 132 N HA -0.153 4.587 4.740 0.000 0.000 0.248 132 N C -0.567 174.971 175.510 0.047 0.000 1.069 132 N CA 1.723 54.791 53.050 0.030 0.000 0.822 132 N CB -0.905 37.595 38.487 0.022 0.000 1.122 132 N HN 1.163 nan 8.380 nan 0.000 0.554 133 D N -1.668 118.769 120.400 0.062 0.000 2.804 133 D HA 0.252 4.892 4.640 0.000 0.000 0.309 133 D C -1.344 175.035 176.300 0.132 0.000 1.311 133 D CA -0.526 53.543 54.000 0.115 0.000 0.765 133 D CB -0.092 40.751 40.800 0.071 0.000 1.293 133 D HN -0.027 nan 8.370 nan 0.000 0.434 134 I N 0.879 121.607 120.570 0.264 0.000 2.404 134 I HA 0.678 4.849 4.170 0.000 0.000 0.293 134 I C 0.364 176.586 176.117 0.175 0.000 0.992 134 I CA -0.467 60.947 61.300 0.191 0.000 1.149 134 I CB 1.448 39.517 38.000 0.114 0.000 1.315 134 I HN 0.618 nan 8.210 nan 0.000 0.446 135 A N 6.965 129.852 122.820 0.113 0.000 2.340 135 A HA 0.934 5.254 4.320 0.000 0.000 0.331 135 A C -0.850 176.815 177.584 0.134 0.000 1.140 135 A CA -0.570 51.532 52.037 0.109 0.000 0.801 135 A CB 0.902 19.942 19.000 0.067 0.000 1.234 135 A HN 0.664 nan 8.150 nan 0.000 0.469 136 L N 1.154 122.491 121.223 0.191 0.000 2.354 136 L HA 0.628 4.968 4.340 0.000 0.000 0.269 136 L C -0.049 176.996 176.870 0.293 0.000 1.005 136 L CA -0.708 54.304 54.840 0.286 0.000 0.819 136 L CB 2.139 44.421 42.059 0.371 0.000 1.311 136 L HN 0.796 nan 8.230 nan 0.000 0.423 137 K N 1.466 122.020 120.400 0.257 0.000 2.397 137 K HA 0.349 4.670 4.320 0.000 0.000 0.253 137 K C -0.767 175.825 176.600 -0.015 0.000 0.932 137 K CA -0.547 55.797 56.287 0.095 0.000 0.795 137 K CB 2.165 34.676 32.500 0.020 0.000 1.159 137 K HN 0.708 nan 8.250 nan 0.000 0.424 138 C N 3.072 122.285 119.300 -0.145 0.000 2.775 138 C HA 0.027 4.488 4.460 0.000 0.000 0.391 138 C C 1.716 176.551 174.990 -0.258 0.000 1.295 138 C CA 0.363 59.147 59.018 -0.390 0.000 2.119 138 C CB -0.054 27.573 27.740 -0.188 0.000 2.705 138 C HN 1.080 nan 8.230 nan 0.000 0.710 139 K N 0.821 121.063 120.400 -0.262 0.000 2.393 139 K HA 0.080 4.400 4.320 0.000 0.000 0.193 139 K C 0.236 176.560 176.600 -0.460 0.000 1.026 139 K CA 0.940 57.036 56.287 -0.319 0.000 1.064 139 K CB 0.125 32.392 32.500 -0.388 0.000 0.833 139 K HN 0.847 nan 8.250 nan 0.000 0.521 140 Y N -0.948 119.261 120.300 -0.152 0.000 2.972 140 Y HA -0.046 4.505 4.550 0.001 0.000 0.211 140 Y C 2.492 178.336 175.900 -0.094 0.000 0.969 140 Y CA 0.122 58.158 58.100 -0.106 0.000 1.574 140 Y CB -0.844 37.553 38.460 -0.104 0.000 1.364 140 Y HN 0.195 nan 8.280 nan 0.000 0.467 141 C N 0.894 120.254 119.300 0.101 0.000 2.397 141 C HA -0.185 4.275 4.460 0.000 0.000 0.286 141 C C 1.226 176.207 174.990 -0.014 0.000 1.308 141 C CA 0.923 59.959 59.018 0.031 0.000 1.805 141 C CB -1.416 26.350 27.740 0.042 0.000 1.952 141 C HN 0.759 nan 8.230 nan 0.000 0.518 142 E N -0.671 119.503 120.200 -0.043 0.000 3.547 142 E HA -0.233 4.118 4.350 0.000 0.000 0.300 142 E C -0.084 176.459 176.600 -0.095 0.000 0.857 142 E CA 1.051 57.410 56.400 -0.068 0.000 1.039 142 E CB -1.240 28.426 29.700 -0.056 0.000 1.524 142 E HN 0.794 nan 8.360 nan 0.000 0.457 143 K N 1.128 121.454 120.400 -0.122 0.000 2.270 143 K HA 0.250 4.570 4.320 0.000 0.000 0.276 143 K C 0.178 176.533 176.600 -0.407 0.000 1.023 143 K CA 0.010 56.135 56.287 -0.270 0.000 0.955 143 K CB 0.783 33.090 32.500 -0.322 0.000 0.975 143 K HN 0.063 nan 8.250 nan 0.000 0.471 144 E N 2.259 122.184 120.200 -0.460 0.000 2.174 144 E HA 0.252 4.603 4.350 0.000 0.000 0.282 144 E C -1.164 175.119 176.600 -0.529 0.000 0.992 144 E CA -0.410 55.786 56.400 -0.340 0.000 0.803 144 E CB 0.684 30.294 29.700 -0.150 0.000 1.090 144 E HN 0.221 nan 8.360 nan 0.000 0.396 145 F N 0.508 120.530 119.950 0.120 0.000 2.577 145 F HA 0.246 4.773 4.527 0.000 0.000 0.318 145 F C 0.545 176.380 175.800 0.057 0.000 1.065 145 F CA -0.823 57.232 58.000 0.092 0.000 0.929 145 F CB 1.890 40.968 39.000 0.129 0.000 1.237 145 F HN 0.185 nan 8.300 nan 0.000 0.468 146 S N 0.055 115.891 115.700 0.226 0.000 2.545 146 S HA 0.136 4.606 4.470 0.000 0.000 0.275 146 S C 1.027 175.631 174.600 0.006 0.000 1.299 146 S CA -0.398 57.841 58.200 0.065 0.000 1.048 146 S CB 0.071 63.254 63.200 -0.028 0.000 0.938 146 S HN 0.768 nan 8.310 nan 0.000 0.496 147 H N 4.040 123.112 119.070 0.003 0.000 2.561 147 H HA 0.043 4.599 4.556 0.000 0.000 0.289 147 H C 1.100 176.382 175.328 -0.077 0.000 1.054 147 H CA 1.678 57.685 56.048 -0.068 0.000 1.210 147 H CB -0.316 29.378 29.762 -0.113 0.000 1.353 147 H HN 0.518 nan 8.280 nan 0.000 0.601 148 N N 0.289 118.752 118.700 -0.394 0.000 2.415 148 N HA -0.021 4.719 4.740 0.000 0.000 0.176 148 N C 0.765 176.204 175.510 -0.119 0.000 1.042 148 N CA 0.920 53.804 53.050 -0.277 0.000 0.902 148 N CB 0.502 38.821 38.487 -0.280 0.000 0.986 148 N HN 0.342 nan 8.380 nan 0.000 0.447 149 V N 1.330 121.189 119.914 -0.092 0.000 3.499 149 V HA 0.093 4.213 4.120 0.000 0.000 0.308 149 V C 0.905 176.925 176.094 -0.124 0.000 1.319 149 V CA -0.028 62.216 62.300 -0.093 0.000 1.194 149 V CB -0.288 31.487 31.823 -0.079 0.000 1.072 149 V HN -0.103 nan 8.190 nan 0.000 0.426 150 V N 1.854 121.712 119.914 -0.093 0.000 2.788 150 V HA 0.079 4.200 4.120 0.000 0.000 0.307 150 V C 0.064 176.102 176.094 -0.093 0.000 1.069 150 V CA 0.741 62.980 62.300 -0.102 0.000 1.173 150 V CB 1.131 32.937 31.823 -0.028 0.000 0.925 150 V HN 0.400 nan 8.190 nan 0.000 0.492 151 L N 4.783 125.937 121.223 -0.114 0.000 2.568 151 L HA 0.446 4.786 4.340 0.000 0.000 0.262 151 L C 0.119 176.937 176.870 -0.086 0.000 0.980 151 L CA -0.572 54.213 54.840 -0.091 0.000 0.882 151 L CB 1.497 43.496 42.059 -0.101 0.000 1.198 151 L HN 0.713 nan 8.230 nan 0.000 0.425 152 A N 2.652 125.423 122.820 -0.081 0.000 2.526 152 A HA 0.370 4.690 4.320 0.000 0.000 0.267 152 A C -0.082 177.455 177.584 -0.078 0.000 1.095 152 A CA 0.699 52.679 52.037 -0.094 0.000 0.775 152 A CB -0.278 18.645 19.000 -0.130 0.000 1.036 152 A HN 0.757 nan 8.150 nan 0.000 0.510 153 N N 0.000 118.666 118.700 -0.057 0.000 1.763 153 N HA 0.000 4.740 4.740 0.000 0.000 0.220 153 N CA 0.000 53.027 53.050 -0.039 0.000 0.885 153 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667