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 3ht7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPDLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPDRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.786 176.300 -0.857 0.000 1.140 1 M CA 0.000 54.746 55.300 -0.923 0.000 0.988 1 M CB 0.000 31.505 32.600 -1.826 0.000 1.302 2 N N -0.054 118.228 118.700 -0.697 0.000 3.039 2 N HA 0.557 5.300 4.740 0.005 0.000 0.257 2 N C 0.068 175.433 175.510 -0.241 0.000 1.497 2 N CA -0.853 52.013 53.050 -0.306 0.000 0.861 2 N CB 0.750 39.202 38.487 -0.060 0.000 1.479 2 N HN 0.449 nan 8.380 nan 0.000 0.547 3 I N -0.332 120.204 120.570 -0.057 0.000 2.264 3 I HA 0.021 4.194 4.170 0.005 0.000 0.248 3 I C 1.067 177.027 176.117 -0.262 0.000 1.111 3 I CA 1.354 62.561 61.300 -0.154 0.000 1.382 3 I CB -0.548 37.322 38.000 -0.217 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.967 120.834 119.950 -0.138 0.000 2.113 4 F HA -0.149 4.381 4.527 0.005 0.000 0.297 4 F C 2.511 178.347 175.800 0.061 0.000 1.103 4 F CA 1.791 59.756 58.000 -0.059 0.000 1.248 4 F CB -0.742 38.202 39.000 -0.093 0.000 0.999 4 F HN 0.100 nan 8.300 nan 0.000 0.475 5 E N -0.146 120.109 120.200 0.092 0.000 2.110 5 E HA -0.252 4.101 4.350 0.005 0.000 0.193 5 E C 2.205 178.743 176.600 -0.103 0.000 0.988 5 E CA 1.257 57.642 56.400 -0.026 0.000 0.804 5 E CB -0.279 29.333 29.700 -0.146 0.000 0.745 5 E HN 0.432 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.159 119.600 -0.242 0.000 2.067 6 M HA -0.176 4.307 4.480 0.005 0.000 0.260 6 M C 2.163 178.375 176.300 -0.146 0.000 1.069 6 M CA 1.515 56.589 55.300 -0.377 0.000 1.117 6 M CB -0.012 32.307 32.600 -0.469 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.171 120.996 121.223 -0.092 0.000 2.141 7 L HA -0.197 4.146 4.340 0.005 0.000 0.209 7 L C 2.630 179.454 176.870 -0.077 0.000 1.094 7 L CA 0.940 55.729 54.840 -0.085 0.000 0.763 7 L CB -0.579 41.370 42.059 -0.183 0.000 0.908 7 L HN 0.336 nan 8.230 nan 0.000 0.437 8 R N 0.919 121.410 120.500 -0.014 0.000 2.081 8 R HA -0.154 4.189 4.340 0.005 0.000 0.235 8 R C 1.985 178.254 176.300 -0.050 0.000 1.131 8 R CA 1.710 57.742 56.100 -0.114 0.000 0.960 8 R CB -0.613 29.678 30.300 -0.014 0.000 0.856 8 R HN 0.280 nan 8.270 nan 0.000 0.436 9 I N 0.467 121.048 120.570 0.019 0.000 2.179 9 I HA -0.249 3.924 4.170 0.005 0.000 0.242 9 I C 1.443 177.609 176.117 0.082 0.000 1.088 9 I CA 1.648 62.992 61.300 0.073 0.000 1.357 9 I CB -0.312 37.796 38.000 0.180 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.259 120.728 120.400 0.116 0.000 2.183 10 D HA -0.119 4.524 4.640 0.005 0.000 0.203 10 D C 2.072 178.420 176.300 0.080 0.000 0.969 10 D CA 1.015 55.090 54.000 0.125 0.000 0.842 10 D CB -0.025 40.883 40.800 0.180 0.000 0.957 10 D HN 0.325 nan 8.370 nan 0.000 0.484 11 E N -0.131 120.088 120.200 0.032 0.000 2.340 11 E HA 0.229 4.582 4.350 0.005 0.000 0.198 11 E C 1.329 177.935 176.600 0.010 0.000 0.961 11 E CA 0.479 56.911 56.400 0.054 0.000 0.905 11 E CB 0.741 30.464 29.700 0.039 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.545 110.316 108.800 -0.050 0.000 2.782 12 G HA2 -0.217 3.746 3.960 0.005 0.000 0.228 12 G HA3 -0.217 3.746 3.960 0.005 0.000 0.228 12 G C -0.959 173.877 174.900 -0.106 0.000 1.372 12 G CA -0.131 44.920 45.100 -0.081 0.000 0.862 12 G HN 0.181 nan 8.290 nan 0.000 0.547 13 L N -0.071 121.087 121.223 -0.108 0.000 2.441 13 L HA 0.863 5.206 4.340 0.005 0.000 0.270 13 L C -0.100 176.713 176.870 -0.095 0.000 0.973 13 L CA -0.642 54.147 54.840 -0.085 0.000 0.842 13 L CB 1.606 43.622 42.059 -0.071 0.000 1.239 13 L HN 0.794 nan 8.230 nan 0.000 0.406 14 R N 5.266 125.725 120.500 -0.069 0.000 2.575 14 R HA 0.509 4.852 4.340 0.005 0.000 0.293 14 R C -0.008 176.332 176.300 0.067 0.000 0.983 14 R CA -0.716 55.341 56.100 -0.072 0.000 0.887 14 R CB 1.991 32.102 30.300 -0.315 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.417 122.670 121.223 0.050 0.000 2.585 15 L HA 0.223 4.566 4.340 0.005 0.000 0.226 15 L C 0.162 177.084 176.870 0.087 0.000 1.113 15 L CA 0.665 55.545 54.840 0.066 0.000 0.876 15 L CB 0.022 42.101 42.059 0.034 0.000 1.072 15 L HN 0.343 nan 8.230 nan 0.000 0.468 16 K N 0.604 121.072 120.400 0.114 0.000 2.203 16 K HA 0.475 4.798 4.320 0.005 0.000 0.251 16 K C -0.318 176.409 176.600 0.211 0.000 0.944 16 K CA -0.922 55.439 56.287 0.122 0.000 0.829 16 K CB 2.645 35.200 32.500 0.092 0.000 1.125 16 K HN -0.105 nan 8.250 nan 0.000 0.430 17 I N 3.583 124.245 120.570 0.155 0.000 2.821 17 I HA -0.149 4.024 4.170 0.005 0.000 0.294 17 I C -0.131 176.149 176.117 0.272 0.000 1.210 17 I CA 0.590 61.987 61.300 0.161 0.000 1.430 17 I CB -0.425 37.604 38.000 0.048 0.000 1.356 17 I HN 0.557 nan 8.210 nan 0.000 0.563 18 Y N 4.523 124.921 120.300 0.163 0.000 2.638 18 Y HA 0.668 5.221 4.550 0.005 0.000 0.339 18 Y C -1.051 174.951 175.900 0.169 0.000 1.084 18 Y CA -1.579 56.611 58.100 0.150 0.000 1.068 18 Y CB 0.982 39.494 38.460 0.087 0.000 1.294 18 Y HN 0.249 nan 8.280 nan 0.000 0.480 19 K N 2.253 122.739 120.400 0.143 0.000 2.183 19 K HA 0.205 4.528 4.320 0.005 0.000 0.274 19 K C -0.874 175.755 176.600 0.048 0.000 1.009 19 K CA -0.843 55.413 56.287 -0.052 0.000 0.888 19 K CB 1.024 33.453 32.500 -0.118 0.000 1.078 19 K HN 0.811 nan 8.250 nan 0.000 0.459 20 D N 0.592 120.956 120.400 -0.060 0.000 2.398 20 D HA -0.080 4.563 4.640 0.005 0.000 0.264 20 D C 1.168 177.479 176.300 0.018 0.000 1.263 20 D CA -0.202 53.837 54.000 0.065 0.000 1.037 20 D CB -0.064 40.762 40.800 0.044 0.000 1.101 20 D HN 0.559 nan 8.370 nan 0.000 0.551 21 T N -3.298 111.278 114.554 0.037 0.000 2.929 21 T HA -0.121 4.232 4.350 0.005 0.000 0.271 21 T C 1.036 175.680 174.700 -0.093 0.000 1.085 21 T CA 0.838 62.935 62.100 -0.006 0.000 1.125 21 T CB -0.227 68.657 68.868 0.026 0.000 0.874 21 T HN 0.365 nan 8.240 nan 0.000 0.494 22 E N 0.860 120.948 120.200 -0.186 0.000 2.479 22 E HA 0.257 4.611 4.350 0.005 0.000 0.193 22 E C 1.562 177.765 176.600 -0.663 0.000 1.049 22 E CA 0.501 56.655 56.400 -0.411 0.000 0.870 22 E CB 0.111 29.514 29.700 -0.495 0.000 0.944 22 E HN 0.737 nan 8.360 nan 0.000 0.492 23 G N 1.193 109.732 108.800 -0.435 0.000 2.136 23 G HA2 -0.294 3.669 3.960 0.005 0.000 0.242 23 G HA3 -0.294 3.669 3.960 0.005 0.000 0.242 23 G C -0.098 174.566 174.900 -0.395 0.000 0.989 23 G CA 0.014 44.888 45.100 -0.377 0.000 0.682 23 G HN 0.314 nan 8.290 nan 0.000 0.522 24 Y N -0.502 119.679 120.300 -0.198 0.000 2.323 24 Y HA 0.535 5.087 4.550 0.003 0.000 0.331 24 Y C 1.032 176.779 175.900 -0.254 0.000 1.092 24 Y CA -1.446 56.513 58.100 -0.234 0.000 1.150 24 Y CB 0.786 39.169 38.460 -0.128 0.000 1.200 24 Y HN 0.183 nan 8.280 nan 0.000 0.472 25 Y N 2.103 122.444 120.300 0.070 0.000 2.721 25 Y HA 0.087 4.639 4.550 0.003 0.000 0.329 25 Y C 0.540 176.354 175.900 -0.142 0.000 1.211 25 Y CA 0.461 58.527 58.100 -0.056 0.000 1.512 25 Y CB 0.387 38.834 38.460 -0.022 0.000 1.249 25 Y HN 0.541 nan 8.280 nan 0.000 0.549 26 T N 4.717 119.183 114.554 -0.148 0.000 2.843 26 T HA 0.648 5.001 4.350 0.005 0.000 0.302 26 T C -1.260 173.238 174.700 -0.337 0.000 1.232 26 T CA -0.715 61.184 62.100 -0.336 0.000 1.009 26 T CB 2.021 70.526 68.868 -0.605 0.000 1.254 26 T HN 0.543 nan 8.240 nan 0.000 0.504 27 I N -0.320 120.233 120.570 -0.028 0.000 3.195 27 I HA 0.596 4.769 4.170 0.005 0.000 0.313 27 I C 0.616 176.922 176.117 0.316 0.000 1.237 27 I CA 0.299 61.723 61.300 0.206 0.000 0.963 27 I CB 1.688 39.784 38.000 0.160 0.000 1.278 27 I HN 0.913 nan 8.210 nan 0.000 0.460 28 G N 4.114 113.092 108.800 0.296 0.000 2.531 28 G HA2 -0.275 3.688 3.960 0.005 0.000 0.274 28 G HA3 -0.275 3.688 3.960 0.005 0.000 0.274 28 G C -0.118 174.880 174.900 0.163 0.000 1.159 28 G CA 0.310 45.520 45.100 0.184 0.000 0.969 28 G HN 0.722 nan 8.290 nan 0.000 0.554 29 I N 2.702 123.318 120.570 0.076 0.000 2.325 29 I HA 0.470 4.643 4.170 0.005 0.000 0.285 29 I C 1.395 177.605 176.117 0.155 0.000 1.128 29 I CA 0.634 61.876 61.300 -0.097 0.000 1.261 29 I CB 0.155 37.739 38.000 -0.693 0.000 1.529 29 I HN 1.777 nan 8.210 nan 0.000 0.557 30 G N 2.768 111.749 108.800 0.302 0.000 2.273 30 G HA2 -0.343 3.620 3.960 0.005 0.000 0.280 30 G HA3 -0.343 3.620 3.960 0.005 0.000 0.280 30 G C 0.121 175.184 174.900 0.272 0.000 1.047 30 G CA 0.053 45.373 45.100 0.366 0.000 0.869 30 G HN 0.780 nan 8.290 nan 0.000 0.502 31 H N -0.353 118.810 119.070 0.155 0.000 3.004 31 H HA 0.499 5.058 4.556 0.005 0.000 0.267 31 H C 0.722 176.045 175.328 -0.008 0.000 1.165 31 H CA -0.832 55.255 56.048 0.065 0.000 1.450 31 H CB 0.326 30.144 29.762 0.093 0.000 1.488 31 H HN 0.383 nan 8.280 nan 0.000 0.478 32 L N 5.592 126.563 121.223 -0.421 0.000 2.462 32 L HA 0.050 4.394 4.340 0.005 0.000 0.272 32 L C -0.116 176.530 176.870 -0.374 0.000 1.166 32 L CA 0.515 55.171 54.840 -0.308 0.000 0.880 32 L CB 0.246 42.155 42.059 -0.250 0.000 1.142 32 L HN 0.859 nan 8.230 nan 0.000 0.473 33 L N 3.122 124.265 121.223 -0.132 0.000 2.200 33 L HA 0.252 4.595 4.340 0.005 0.000 0.200 33 L C 0.837 177.679 176.870 -0.047 0.000 1.072 33 L CA 0.785 55.605 54.840 -0.033 0.000 0.787 33 L CB -0.025 42.068 42.059 0.058 0.000 0.957 33 L HN 0.812 nan 8.230 nan 0.000 0.459 34 T N -1.980 112.551 114.554 -0.039 0.000 2.827 34 T HA 0.190 4.543 4.350 0.005 0.000 0.328 34 T C -0.542 174.070 174.700 -0.147 0.000 1.598 34 T CA -0.654 61.403 62.100 -0.071 0.000 1.043 34 T CB 1.433 70.302 68.868 0.002 0.000 1.447 34 T HN -0.012 nan 8.240 nan 0.000 0.491 35 K N 1.014 121.237 120.400 -0.295 0.000 2.404 35 K HA 0.204 4.527 4.320 0.005 0.000 0.194 35 K C 0.818 177.335 176.600 -0.138 0.000 1.023 35 K CA -0.098 55.860 56.287 -0.549 0.000 1.094 35 K CB 0.359 32.355 32.500 -0.840 0.000 0.841 35 K HN 0.436 nan 8.250 nan 0.000 0.523 36 S N 2.626 118.313 115.700 -0.022 0.000 2.537 36 S HA 0.065 4.538 4.470 0.005 0.000 0.286 36 S C -1.459 173.243 174.600 0.169 0.000 1.299 36 S CA -1.349 56.890 58.200 0.066 0.000 1.067 36 S CB 0.665 63.903 63.200 0.062 0.000 0.864 36 S HN 0.059 nan 8.310 nan 0.000 0.494 37 P HA 0.038 nan 4.420 nan 0.000 0.242 37 P C -0.175 177.305 177.300 0.301 0.000 1.197 37 P CA 0.271 63.474 63.100 0.171 0.000 0.765 37 P CB -0.104 31.653 31.700 0.095 0.000 0.936 38 D N 0.577 121.117 120.400 0.233 0.000 2.339 38 D HA 0.034 4.677 4.640 0.005 0.000 0.241 38 D C 1.150 177.484 176.300 0.056 0.000 1.183 38 D CA -0.435 53.649 54.000 0.140 0.000 0.859 38 D CB 0.693 41.531 40.800 0.064 0.000 1.067 38 D HN -0.208 nan 8.370 nan 0.000 0.484 39 L N 5.323 126.505 121.223 -0.068 0.000 2.079 39 L HA -0.160 4.183 4.340 0.005 0.000 0.210 39 L C 1.477 178.174 176.870 -0.289 0.000 1.081 39 L CA 1.659 56.211 54.840 -0.481 0.000 0.752 39 L CB -0.515 41.335 42.059 -0.348 0.000 0.896 39 L HN 0.386 nan 8.230 nan 0.000 0.433 40 N N 0.062 118.684 118.700 -0.131 0.000 2.223 40 N HA -0.115 4.628 4.740 0.005 0.000 0.185 40 N C 1.819 177.285 175.510 -0.073 0.000 1.016 40 N CA 1.421 54.419 53.050 -0.087 0.000 0.863 40 N CB -0.339 38.121 38.487 -0.045 0.000 0.983 40 N HN 0.539 nan 8.380 nan 0.000 0.429 41 A N 0.926 123.713 122.820 -0.055 0.000 1.930 41 A HA 0.080 4.403 4.320 0.005 0.000 0.217 41 A C 2.362 179.920 177.584 -0.043 0.000 1.175 41 A CA 1.683 53.702 52.037 -0.029 0.000 0.627 41 A CB -0.604 18.398 19.000 0.002 0.000 0.815 41 A HN 0.304 nan 8.150 nan 0.000 0.443 42 A N -0.043 122.721 122.820 -0.094 0.000 1.898 42 A HA -0.122 4.201 4.320 0.005 0.000 0.216 42 A C 2.090 179.618 177.584 -0.093 0.000 1.181 42 A CA 1.706 53.681 52.037 -0.103 0.000 0.620 42 A CB -0.400 18.440 19.000 -0.266 0.000 0.819 42 A HN 0.520 nan 8.150 nan 0.000 0.442 43 K N -0.367 119.958 120.400 -0.125 0.000 2.097 43 K HA -0.106 4.217 4.320 0.005 0.000 0.206 43 K C 2.412 178.987 176.600 -0.041 0.000 1.049 43 K CA 1.322 57.562 56.287 -0.078 0.000 0.933 43 K CB -0.199 32.251 32.500 -0.083 0.000 0.717 43 K HN 0.439 nan 8.250 nan 0.000 0.442 44 S N 0.939 116.616 115.700 -0.038 0.000 2.356 44 S HA -0.147 4.326 4.470 0.005 0.000 0.223 44 S C 1.796 176.391 174.600 -0.007 0.000 1.032 44 S CA 1.161 59.349 58.200 -0.020 0.000 1.005 44 S CB -0.075 63.114 63.200 -0.018 0.000 0.867 44 S HN 0.196 nan 8.310 nan 0.000 0.449 45 E N 0.917 121.116 120.200 -0.002 0.000 2.118 45 E HA -0.129 4.224 4.350 0.005 0.000 0.195 45 E C 2.055 178.677 176.600 0.037 0.000 0.992 45 E CA 0.810 57.223 56.400 0.020 0.000 0.804 45 E CB -0.630 29.085 29.700 0.025 0.000 0.741 45 E HN 0.459 nan 8.360 nan 0.000 0.458 46 L N 1.955 123.193 121.223 0.026 0.000 1.994 46 L HA -0.177 4.166 4.340 0.005 0.000 0.208 46 L C 1.547 178.420 176.870 0.005 0.000 1.071 46 L CA 1.995 56.849 54.840 0.024 0.000 0.745 46 L CB -0.638 41.429 42.059 0.013 0.000 0.892 46 L HN -0.091 nan 8.230 nan 0.000 0.431 47 D N -0.325 120.074 120.400 -0.001 0.000 2.123 47 D HA -0.245 4.398 4.640 0.005 0.000 0.196 47 D C 2.144 178.443 176.300 -0.002 0.000 0.992 47 D CA 1.522 55.520 54.000 -0.004 0.000 0.833 47 D CB -0.120 40.676 40.800 -0.007 0.000 0.954 47 D HN 0.415 nan 8.370 nan 0.000 0.455 48 K N 0.568 120.970 120.400 0.003 0.000 2.057 48 K HA -0.073 4.250 4.320 0.005 0.000 0.207 48 K C 2.001 178.605 176.600 0.007 0.000 1.049 48 K CA 1.299 57.590 56.287 0.006 0.000 0.931 48 K CB -0.051 32.456 32.500 0.010 0.000 0.714 48 K HN 0.037 nan 8.250 nan 0.000 0.440 49 A N 0.956 123.782 122.820 0.010 0.000 1.930 49 A HA -0.095 4.228 4.320 0.005 0.000 0.217 49 A C 1.951 179.516 177.584 -0.032 0.000 1.175 49 A CA 1.227 53.260 52.037 -0.007 0.000 0.627 49 A CB -0.304 18.683 19.000 -0.022 0.000 0.815 49 A HN 0.312 nan 8.150 nan 0.000 0.443 50 I N -1.824 118.730 120.570 -0.028 0.000 3.035 50 I HA 0.125 4.299 4.170 0.005 0.000 0.271 50 I C 1.777 177.887 176.117 -0.012 0.000 1.190 50 I CA 1.386 62.671 61.300 -0.025 0.000 1.472 50 I CB -1.222 36.765 38.000 -0.023 0.000 1.116 50 I HN 0.517 nan 8.210 nan 0.000 0.443 51 G N 2.847 111.642 108.800 -0.008 0.000 2.132 51 G HA2 -0.254 3.709 3.960 0.005 0.000 0.228 51 G HA3 -0.254 3.709 3.960 0.005 0.000 0.228 51 G C 0.317 175.215 174.900 -0.004 0.000 1.000 51 G CA 0.442 45.539 45.100 -0.005 0.000 0.693 51 G HN 0.589 nan 8.290 nan 0.000 0.515 52 R N -1.778 118.719 120.500 -0.005 0.000 2.752 52 R HA 0.601 4.944 4.340 0.005 0.000 0.271 52 R C -0.907 175.391 176.300 -0.005 0.000 1.026 52 R CA -1.095 55.003 56.100 -0.004 0.000 0.901 52 R CB 0.438 30.736 30.300 -0.003 0.000 1.243 52 R HN 0.032 nan 8.270 nan 0.000 0.463 53 N N 0.857 119.554 118.700 -0.004 0.000 2.402 53 N HA 0.096 4.839 4.740 0.005 0.000 0.252 53 N C -0.227 175.280 175.510 -0.005 0.000 1.118 53 N CA -0.258 52.788 53.050 -0.005 0.000 0.945 53 N CB 0.705 39.189 38.487 -0.005 0.000 1.147 53 N HN 0.615 nan 8.380 nan 0.000 0.495 54 C N 1.586 120.882 119.300 -0.005 0.000 2.634 54 C HA 0.194 4.657 4.460 0.005 0.000 0.268 54 C C 0.721 175.710 174.990 -0.003 0.000 1.322 54 C CA -0.537 58.479 59.018 -0.002 0.000 1.737 54 C CB -1.146 26.594 27.740 -0.001 0.000 1.976 54 C HN 0.744 nan 8.230 nan 0.000 0.547 55 N N 0.840 119.535 118.700 -0.008 0.000 2.707 55 N HA -0.197 4.546 4.740 0.005 0.000 0.253 55 N C 0.993 176.498 175.510 -0.009 0.000 0.998 55 N CA 1.249 54.292 53.050 -0.011 0.000 0.751 55 N CB -1.280 37.203 38.487 -0.007 0.000 0.920 55 N HN 0.888 nan 8.380 nan 0.000 0.539 56 G N -2.573 106.220 108.800 -0.011 0.000 2.148 56 G HA2 -0.299 3.664 3.960 0.005 0.000 0.254 56 G HA3 -0.299 3.664 3.960 0.005 0.000 0.254 56 G C -0.060 174.853 174.900 0.021 0.000 0.981 56 G CA 0.437 45.534 45.100 -0.004 0.000 0.670 56 G HN 0.519 nan 8.290 nan 0.000 0.528 57 V N 1.391 121.317 119.914 0.019 0.000 2.760 57 V HA 0.796 4.919 4.120 0.005 0.000 0.309 57 V C 0.375 176.483 176.094 0.024 0.000 1.077 57 V CA -0.398 61.919 62.300 0.028 0.000 0.910 57 V CB 1.983 33.819 31.823 0.022 0.000 1.008 57 V HN 0.777 nan 8.190 nan 0.000 0.424 58 I N 0.723 121.312 120.570 0.031 0.000 3.239 58 I HA 0.906 5.080 4.170 0.005 0.000 0.314 58 I C 0.176 176.307 176.117 0.023 0.000 1.126 58 I CA -0.662 60.652 61.300 0.024 0.000 0.973 58 I CB 2.557 40.571 38.000 0.023 0.000 1.252 58 I HN 0.657 nan 8.210 nan 0.000 0.463 59 T N -1.253 113.312 114.554 0.018 0.000 2.881 59 T HA 0.318 4.671 4.350 0.005 0.000 0.278 59 T C 0.755 175.468 174.700 0.022 0.000 0.982 59 T CA -0.482 61.628 62.100 0.017 0.000 0.989 59 T CB 1.810 70.685 68.868 0.012 0.000 1.058 59 T HN 0.902 nan 8.240 nan 0.000 0.529 60 K N 0.174 120.585 120.400 0.018 0.000 2.063 60 K HA -0.181 4.142 4.320 0.005 0.000 0.208 60 K C 1.448 178.067 176.600 0.031 0.000 1.048 60 K CA 1.974 58.274 56.287 0.022 0.000 0.928 60 K CB -0.370 32.138 32.500 0.014 0.000 0.713 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.678 121.092 120.400 0.024 0.000 2.123 61 D HA -0.154 4.489 4.640 0.005 0.000 0.196 61 D C 1.694 178.015 176.300 0.034 0.000 0.992 61 D CA 1.292 55.308 54.000 0.026 0.000 0.833 61 D CB -0.092 40.717 40.800 0.015 0.000 0.954 61 D HN 0.396 nan 8.370 nan 0.000 0.455 62 E N 0.411 120.627 120.200 0.026 0.000 2.106 62 E HA -0.087 4.266 4.350 0.005 0.000 0.192 62 E C 2.104 178.725 176.600 0.034 0.000 0.984 62 E CA 0.908 57.321 56.400 0.021 0.000 0.806 62 E CB -0.045 29.660 29.700 0.008 0.000 0.750 62 E HN 0.206 nan 8.360 nan 0.000 0.458 63 A N 1.514 124.363 122.820 0.049 0.000 1.877 63 A HA -0.258 4.065 4.320 0.005 0.000 0.216 63 A C 1.925 179.593 177.584 0.140 0.000 1.186 63 A CA 1.606 53.688 52.037 0.075 0.000 0.620 63 A CB -0.435 18.602 19.000 0.061 0.000 0.822 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.616 119.669 120.200 0.142 0.000 2.150 64 E HA -0.182 4.171 4.350 0.005 0.000 0.193 64 E C 2.059 178.791 176.600 0.220 0.000 0.985 64 E CA 1.235 57.773 56.400 0.230 0.000 0.814 64 E CB -0.098 29.694 29.700 0.154 0.000 0.752 64 E HN 0.670 nan 8.360 nan 0.000 0.466 65 K N 1.076 121.551 120.400 0.125 0.000 2.026 65 K HA -0.140 4.183 4.320 0.005 0.000 0.208 65 K C 2.093 178.763 176.600 0.116 0.000 1.048 65 K CA 0.957 57.300 56.287 0.093 0.000 0.929 65 K CB -0.035 32.491 32.500 0.044 0.000 0.713 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.235 121.515 121.223 0.095 0.000 2.079 66 L HA -0.185 4.158 4.340 0.005 0.000 0.210 66 L C 2.469 179.511 176.870 0.287 0.000 1.081 66 L CA 0.948 55.832 54.840 0.074 0.000 0.752 66 L CB -0.548 41.428 42.059 -0.139 0.000 0.896 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.512 121.568 119.950 0.177 0.000 2.102 67 F HA -0.250 4.280 4.527 0.005 0.000 0.298 67 F C 2.505 178.490 175.800 0.307 0.000 1.105 67 F CA 1.665 59.831 58.000 0.277 0.000 1.239 67 F CB -0.648 38.503 39.000 0.251 0.000 0.991 67 F HN 0.124 nan 8.300 nan 0.000 0.474 68 N N 0.594 119.446 118.700 0.254 0.000 2.120 68 N HA -0.199 4.544 4.740 0.005 0.000 0.188 68 N C 1.824 177.414 175.510 0.133 0.000 1.024 68 N CA 1.687 54.852 53.050 0.192 0.000 0.852 68 N CB -0.336 38.234 38.487 0.139 0.000 1.003 68 N HN 0.525 nan 8.380 nan 0.000 0.424 69 Q N -0.186 119.696 119.800 0.136 0.000 2.084 69 Q HA -0.122 4.221 4.340 0.005 0.000 0.202 69 Q C 1.186 177.255 176.000 0.116 0.000 0.978 69 Q CA 1.366 57.233 55.803 0.106 0.000 0.844 69 Q CB -0.058 28.736 28.738 0.094 0.000 0.898 69 Q HN 0.390 nan 8.270 nan 0.000 0.426 70 D N -0.041 120.474 120.400 0.192 0.000 2.117 70 D HA -0.101 4.542 4.640 0.005 0.000 0.198 70 D C 2.022 178.447 176.300 0.207 0.000 0.982 70 D CA 0.796 54.916 54.000 0.200 0.000 0.828 70 D CB -0.129 40.869 40.800 0.331 0.000 0.967 70 D HN 0.025 nan 8.370 nan 0.000 0.464 71 V N 1.311 121.320 119.914 0.158 0.000 2.295 71 V HA -0.230 3.893 4.120 0.005 0.000 0.246 71 V C 1.839 177.908 176.094 -0.042 0.000 1.049 71 V CA 1.793 64.063 62.300 -0.050 0.000 1.024 71 V CB -0.466 30.995 31.823 -0.602 0.000 0.648 71 V HN 0.035 nan 8.190 nan 0.000 0.447 72 D N 0.404 120.797 120.400 -0.011 0.000 2.123 72 D HA -0.141 4.503 4.640 0.005 0.000 0.196 72 D C 2.192 178.490 176.300 -0.002 0.000 0.992 72 D CA 1.658 55.661 54.000 0.006 0.000 0.833 72 D CB -0.397 40.424 40.800 0.036 0.000 0.954 72 D HN 0.424 nan 8.370 nan 0.000 0.455 73 A N 0.631 123.457 122.820 0.010 0.000 1.933 73 A HA -0.047 4.276 4.320 0.005 0.000 0.218 73 A C 2.266 179.832 177.584 -0.030 0.000 1.175 73 A CA 2.151 54.182 52.037 -0.009 0.000 0.628 73 A CB -0.795 18.202 19.000 -0.005 0.000 0.814 73 A HN 0.239 nan 8.150 nan 0.000 0.444 74 A N -0.554 122.260 122.820 -0.012 0.000 1.877 74 A HA -0.004 4.319 4.320 0.005 0.000 0.216 74 A C 2.249 179.786 177.584 -0.079 0.000 1.186 74 A CA 1.848 53.874 52.037 -0.019 0.000 0.620 74 A CB -0.946 18.102 19.000 0.080 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.126 119.989 119.914 -0.086 0.000 2.270 75 V HA -0.215 3.908 4.120 0.005 0.000 0.245 75 V C 2.730 178.720 176.094 -0.174 0.000 1.043 75 V CA 1.996 64.200 62.300 -0.161 0.000 1.014 75 V CB -0.804 30.968 31.823 -0.084 0.000 0.645 75 V HN 0.430 nan 8.190 nan 0.000 0.447 76 R N 0.618 121.061 120.500 -0.095 0.000 2.096 76 R HA -0.090 4.253 4.340 0.005 0.000 0.235 76 R C 2.413 178.660 176.300 -0.089 0.000 1.127 76 R CA 1.440 57.494 56.100 -0.076 0.000 0.968 76 R CB -1.518 28.759 30.300 -0.040 0.000 0.861 76 R HN 0.579 nan 8.270 nan 0.000 0.440 77 G N 1.328 110.074 108.800 -0.090 0.000 2.459 77 G HA2 -0.249 3.714 3.960 0.005 0.000 0.217 77 G HA3 -0.249 3.714 3.960 0.005 0.000 0.217 77 G C 1.653 176.485 174.900 -0.114 0.000 1.183 77 G CA 0.849 45.896 45.100 -0.088 0.000 0.776 77 G HN 0.255 nan 8.290 nan 0.000 0.552 78 I N 0.630 121.096 120.570 -0.173 0.000 2.113 78 I HA -0.224 3.949 4.170 0.005 0.000 0.242 78 I C 2.710 178.709 176.117 -0.196 0.000 1.064 78 I CA 1.014 62.177 61.300 -0.228 0.000 1.320 78 I CB -0.247 37.486 38.000 -0.444 0.000 1.028 78 I HN 0.128 nan 8.210 nan 0.000 0.406 79 L N -0.066 121.029 121.223 -0.212 0.000 2.265 79 L HA -0.168 4.175 4.340 0.005 0.000 0.215 79 L C 2.401 179.236 176.870 -0.059 0.000 1.117 79 L CA 1.151 55.920 54.840 -0.117 0.000 0.782 79 L CB -0.561 41.444 42.059 -0.090 0.000 0.914 79 L HN 0.244 nan 8.230 nan 0.000 0.441 80 R N -0.674 119.789 120.500 -0.062 0.000 2.280 80 R HA 0.054 4.397 4.340 0.005 0.000 0.195 80 R C 0.659 176.940 176.300 -0.032 0.000 0.935 80 R CA -0.123 55.955 56.100 -0.038 0.000 1.033 80 R CB -0.061 30.218 30.300 -0.036 0.000 0.964 80 R HN 0.196 nan 8.270 nan 0.000 0.489 81 N N 1.066 119.742 118.700 -0.040 0.000 2.414 81 N HA 0.094 4.837 4.740 0.005 0.000 0.256 81 N C 0.389 175.892 175.510 -0.013 0.000 1.029 81 N CA 0.030 53.063 53.050 -0.028 0.000 0.948 81 N CB 1.667 40.132 38.487 -0.036 0.000 1.102 81 N HN 0.050 nan 8.380 nan 0.000 0.496 82 A N 4.400 127.217 122.820 -0.005 0.000 2.067 82 A HA -0.099 4.224 4.320 0.005 0.000 0.219 82 A C 1.878 179.468 177.584 0.011 0.000 1.158 82 A CA 1.251 53.290 52.037 0.004 0.000 0.661 82 A CB -0.012 18.991 19.000 0.003 0.000 0.801 82 A HN 0.750 nan 8.150 nan 0.000 0.452 83 K N -0.651 119.754 120.400 0.009 0.000 2.186 83 K HA 0.201 4.524 4.320 0.005 0.000 0.202 83 K C 1.564 178.180 176.600 0.025 0.000 1.052 83 K CA 0.748 57.044 56.287 0.016 0.000 0.965 83 K CB -0.089 32.420 32.500 0.015 0.000 0.746 83 K HN 0.447 nan 8.250 nan 0.000 0.457 84 L N 0.544 121.778 121.223 0.019 0.000 2.168 84 L HA 0.026 4.369 4.340 0.005 0.000 0.203 84 L C 2.452 179.363 176.870 0.069 0.000 1.078 84 L CA 0.601 55.460 54.840 0.033 0.000 0.780 84 L CB -0.311 41.744 42.059 -0.007 0.000 0.939 84 L HN 0.074 nan 8.230 nan 0.000 0.451 85 K N 0.908 121.334 120.400 0.043 0.000 2.044 85 K HA -0.184 4.139 4.320 0.005 0.000 0.210 85 K C -0.513 176.165 176.600 0.131 0.000 1.049 85 K CA 1.884 58.218 56.287 0.078 0.000 0.927 85 K CB -0.795 31.729 32.500 0.040 0.000 0.713 85 K HN 0.181 nan 8.250 nan 0.000 0.443 86 P HA -0.110 nan 4.420 nan 0.000 0.218 86 P C 1.505 178.861 177.300 0.093 0.000 1.149 86 P CA 1.064 64.210 63.100 0.078 0.000 0.817 86 P CB -0.003 31.726 31.700 0.048 0.000 0.785 87 V N -0.902 119.077 119.914 0.107 0.000 2.323 87 V HA -0.235 3.888 4.120 0.005 0.000 0.244 87 V C 2.607 178.802 176.094 0.168 0.000 1.041 87 V CA 1.570 63.940 62.300 0.116 0.000 1.025 87 V CB -1.599 30.285 31.823 0.101 0.000 0.656 87 V HN -0.040 nan 8.190 nan 0.000 0.451 88 Y N 1.637 121.976 120.300 0.065 0.000 2.128 88 Y HA -0.284 4.270 4.550 0.005 0.000 0.284 88 Y C 2.306 178.244 175.900 0.064 0.000 1.154 88 Y CA 2.210 60.352 58.100 0.071 0.000 1.149 88 Y CB -0.303 38.186 38.460 0.048 0.000 0.976 88 Y HN 0.291 nan 8.280 nan 0.000 0.505 89 D N -0.918 119.573 120.400 0.152 0.000 2.264 89 D HA -0.125 4.518 4.640 0.005 0.000 0.208 89 D C 2.370 178.675 176.300 0.008 0.000 0.966 89 D CA 1.314 55.346 54.000 0.053 0.000 0.864 89 D CB -0.327 40.539 40.800 0.111 0.000 0.933 89 D HN 0.498 nan 8.370 nan 0.000 0.499 90 S N -0.538 115.184 115.700 0.037 0.000 2.453 90 S HA -0.017 4.456 4.470 0.005 0.000 0.231 90 S C 1.039 175.674 174.600 0.059 0.000 1.005 90 S CA 0.007 58.234 58.200 0.046 0.000 0.949 90 S CB -0.199 63.036 63.200 0.059 0.000 0.774 90 S HN 0.104 nan 8.310 nan 0.000 0.510 91 L N 2.627 123.863 121.223 0.022 0.000 2.418 91 L HA 0.371 4.714 4.340 0.005 0.000 0.265 91 L C 0.318 177.152 176.870 -0.060 0.000 1.143 91 L CA -0.829 54.029 54.840 0.031 0.000 0.809 91 L CB 0.427 42.481 42.059 -0.009 0.000 1.124 91 L HN 0.361 nan 8.230 nan 0.000 0.456 92 D N 0.661 121.031 120.400 -0.050 0.000 2.363 92 D HA 0.187 4.830 4.640 0.005 0.000 0.240 92 D C 0.898 177.103 176.300 -0.159 0.000 1.236 92 D CA 0.001 53.944 54.000 -0.095 0.000 0.927 92 D CB 0.908 41.647 40.800 -0.101 0.000 1.150 92 D HN 0.554 nan 8.370 nan 0.000 0.458 93 A N 0.605 123.347 122.820 -0.131 0.000 1.933 93 A HA -0.119 4.204 4.320 0.005 0.000 0.218 93 A C 2.136 179.623 177.584 -0.162 0.000 1.175 93 A CA 1.365 53.330 52.037 -0.120 0.000 0.628 93 A CB -0.943 18.032 19.000 -0.041 0.000 0.814 93 A HN 0.449 nan 8.150 nan 0.000 0.444 94 V N -0.045 119.720 119.914 -0.248 0.000 2.270 94 V HA -0.250 3.873 4.120 0.005 0.000 0.245 94 V C 2.584 178.353 176.094 -0.542 0.000 1.043 94 V CA 2.174 64.172 62.300 -0.503 0.000 1.014 94 V CB -0.820 30.577 31.823 -0.711 0.000 0.645 94 V HN 0.525 nan 8.190 nan 0.000 0.447 95 R N -0.220 120.021 120.500 -0.433 0.000 2.120 95 R HA -0.111 4.232 4.340 0.005 0.000 0.234 95 R C 2.500 178.622 176.300 -0.297 0.000 1.123 95 R CA 1.192 57.056 56.100 -0.392 0.000 0.975 95 R CB -0.351 29.799 30.300 -0.249 0.000 0.866 95 R HN 0.497 nan 8.270 nan 0.000 0.446 96 R N -0.085 120.268 120.500 -0.246 0.000 2.105 96 R HA -0.138 4.205 4.340 0.005 0.000 0.239 96 R C 2.338 178.602 176.300 -0.061 0.000 1.135 96 R CA 1.462 57.435 56.100 -0.212 0.000 0.967 96 R CB -0.473 29.568 30.300 -0.432 0.000 0.861 96 R HN 0.284 nan 8.270 nan 0.000 0.442 97 C N 0.049 119.263 119.300 -0.143 0.000 2.440 97 C HA -0.042 4.421 4.460 0.005 0.000 0.278 97 C C 2.943 177.825 174.990 -0.179 0.000 1.295 97 C CA 0.686 59.654 59.018 -0.084 0.000 1.738 97 C CB -0.915 26.842 27.740 0.029 0.000 1.987 97 C HN 0.582 nan 8.230 nan 0.000 0.492 98 A N 0.564 123.127 122.820 -0.429 0.000 1.902 98 A HA 0.051 4.374 4.320 0.005 0.000 0.217 98 A C 2.362 179.703 177.584 -0.405 0.000 1.181 98 A CA 2.047 53.687 52.037 -0.661 0.000 0.623 98 A CB -0.841 17.206 19.000 -1.588 0.000 0.818 98 A HN 0.565 nan 8.150 nan 0.000 0.443 99 A N -0.005 122.718 122.820 -0.163 0.000 1.902 99 A HA -0.087 4.237 4.320 0.005 0.000 0.217 99 A C 2.104 179.758 177.584 0.116 0.000 1.181 99 A CA 1.553 53.732 52.037 0.237 0.000 0.623 99 A CB -0.622 18.622 19.000 0.406 0.000 0.818 99 A HN 0.496 nan 8.150 nan 0.000 0.443 100 I N 0.027 120.653 120.570 0.093 0.000 2.226 100 I HA -0.266 3.907 4.170 0.005 0.000 0.245 100 I C 2.523 178.676 176.117 0.059 0.000 1.100 100 I CA 1.375 62.709 61.300 0.056 0.000 1.374 100 I CB -0.458 37.560 38.000 0.029 0.000 1.057 100 I HN 0.420 nan 8.210 nan 0.000 0.413 101 N N 0.985 119.697 118.700 0.021 0.000 2.043 101 N HA -0.279 4.464 4.740 0.005 0.000 0.193 101 N C 1.917 177.500 175.510 0.121 0.000 1.037 101 N CA 1.836 54.919 53.050 0.055 0.000 0.851 101 N CB -0.200 38.312 38.487 0.043 0.000 1.027 101 N HN 0.431 nan 8.380 nan 0.000 0.422 102 Q N 0.147 119.973 119.800 0.044 0.000 2.096 102 Q HA -0.097 4.246 4.340 0.005 0.000 0.204 102 Q C 2.053 177.980 176.000 -0.121 0.000 0.982 102 Q CA 1.528 57.255 55.803 -0.126 0.000 0.850 102 Q CB 0.145 28.680 28.738 -0.337 0.000 0.901 102 Q HN 0.215 nan 8.270 nan 0.000 0.422 103 V N 0.454 120.340 119.914 -0.047 0.000 2.427 103 V HA -0.218 3.905 4.120 0.005 0.000 0.248 103 V C 1.934 178.047 176.094 0.031 0.000 1.051 103 V CA 1.709 63.983 62.300 -0.044 0.000 1.048 103 V CB -0.702 31.094 31.823 -0.044 0.000 0.666 103 V HN 0.414 nan 8.190 nan 0.000 0.456 104 F N 0.688 120.616 119.950 -0.037 0.000 2.095 104 F HA -0.295 4.235 4.527 0.006 0.000 0.298 104 F C 2.632 178.449 175.800 0.028 0.000 1.104 104 F CA 2.466 60.470 58.000 0.007 0.000 1.232 104 F CB -0.080 38.944 39.000 0.040 0.000 0.987 104 F HN 0.124 nan 8.300 nan 0.000 0.475 105 Q N -0.301 119.684 119.800 0.308 0.000 2.049 105 Q HA -0.173 4.170 4.340 0.005 0.000 0.198 105 Q C 1.970 178.024 176.000 0.090 0.000 0.971 105 Q CA 1.854 57.798 55.803 0.235 0.000 0.833 105 Q CB -0.022 28.887 28.738 0.286 0.000 0.896 105 Q HN 0.489 nan 8.270 nan 0.000 0.434 106 M N -0.939 118.662 119.600 0.001 0.000 2.514 106 M HA 0.239 4.722 4.480 0.005 0.000 0.258 106 M C 0.771 177.044 176.300 -0.045 0.000 1.159 106 M CA 0.516 55.797 55.300 -0.031 0.000 1.116 106 M CB 1.175 33.685 32.600 -0.151 0.000 1.333 106 M HN 0.300 nan 8.290 nan 0.000 0.487 107 G N 1.388 110.146 108.800 -0.070 0.000 2.829 107 G HA2 -0.226 3.737 3.960 0.005 0.000 0.628 107 G HA3 -0.226 3.737 3.960 0.005 0.000 0.628 107 G C -0.053 174.803 174.900 -0.074 0.000 1.412 107 G CA -0.156 44.898 45.100 -0.077 0.000 0.864 107 G HN 0.464 nan 8.290 nan 0.000 0.544 108 E N -0.566 119.595 120.200 -0.064 0.000 2.106 108 E HA -0.079 4.274 4.350 0.005 0.000 0.192 108 E C 2.768 179.351 176.600 -0.029 0.000 0.984 108 E CA 1.648 58.016 56.400 -0.053 0.000 0.806 108 E CB -0.150 29.521 29.700 -0.048 0.000 0.750 108 E HN 0.569 nan 8.360 nan 0.000 0.458 109 T N 0.178 114.719 114.554 -0.021 0.000 2.788 109 T HA -0.134 4.219 4.350 0.005 0.000 0.268 109 T C 1.926 176.641 174.700 0.024 0.000 1.044 109 T CA 1.125 63.227 62.100 0.002 0.000 1.139 109 T CB -0.560 68.307 68.868 -0.001 0.000 0.867 109 T HN 0.372 nan 8.240 nan 0.000 0.454 110 G N 1.552 110.356 108.800 0.007 0.000 2.469 110 G HA2 -0.175 3.788 3.960 0.005 0.000 0.220 110 G HA3 -0.175 3.788 3.960 0.005 0.000 0.220 110 G C 1.542 176.470 174.900 0.047 0.000 1.136 110 G CA 1.322 46.437 45.100 0.025 0.000 0.759 110 G HN 0.608 nan 8.290 nan 0.000 0.562 111 V N -2.404 117.499 119.914 -0.018 0.000 3.596 111 V HA 0.664 4.787 4.120 0.005 0.000 0.289 111 V C 2.344 178.543 176.094 0.175 0.000 1.336 111 V CA 0.634 62.927 62.300 -0.012 0.000 1.137 111 V CB -0.014 31.662 31.823 -0.245 0.000 0.966 111 V HN 0.321 nan 8.190 nan 0.000 0.428 112 A N 1.661 124.560 122.820 0.132 0.000 1.972 112 A HA 0.067 4.390 4.320 0.005 0.000 0.219 112 A C 2.184 179.837 177.584 0.115 0.000 1.169 112 A CA 1.769 53.866 52.037 0.099 0.000 0.635 112 A CB -1.023 18.011 19.000 0.057 0.000 0.810 112 A HN 0.796 nan 8.150 nan 0.000 0.446 113 G N -2.278 106.613 108.800 0.152 0.000 2.848 113 G HA2 0.114 4.077 3.960 0.005 0.000 0.208 113 G HA3 0.114 4.077 3.960 0.005 0.000 0.208 113 G C 0.660 175.498 174.900 -0.102 0.000 1.152 113 G CA 0.156 45.262 45.100 0.009 0.000 0.789 113 G HN 0.409 nan 8.290 nan 0.000 0.531 114 F N 1.357 121.293 119.950 -0.023 0.000 2.693 114 F HA 0.165 4.695 4.527 0.005 0.000 0.303 114 F C 2.332 178.109 175.800 -0.038 0.000 1.143 114 F CA 0.062 58.041 58.000 -0.036 0.000 1.389 114 F CB -0.279 38.678 39.000 -0.072 0.000 1.060 114 F HN -0.033 nan 8.300 nan 0.000 0.535 115 T N -0.234 114.361 114.554 0.069 0.000 2.653 115 T HA -0.262 4.091 4.350 0.005 0.000 0.268 115 T C 1.951 176.658 174.700 0.012 0.000 1.035 115 T CA 1.884 64.004 62.100 0.033 0.000 1.154 115 T CB -0.168 68.705 68.868 0.009 0.000 0.862 115 T HN 0.300 nan 8.240 nan 0.000 0.441 116 N N 0.745 119.437 118.700 -0.013 0.000 2.171 116 N HA 0.012 4.755 4.740 0.005 0.000 0.184 116 N C 2.247 177.751 175.510 -0.010 0.000 1.021 116 N CA 0.895 53.932 53.050 -0.022 0.000 0.854 116 N CB -0.487 37.976 38.487 -0.041 0.000 0.994 116 N HN 0.281 nan 8.380 nan 0.000 0.426 117 S N 1.622 117.330 115.700 0.014 0.000 2.359 117 S HA -0.016 4.457 4.470 0.005 0.000 0.224 117 S C 2.185 176.784 174.600 -0.002 0.000 1.035 117 S CA 0.709 58.928 58.200 0.030 0.000 1.018 117 S CB -0.346 62.937 63.200 0.138 0.000 0.876 117 S HN 0.226 nan 8.310 nan 0.000 0.448 118 L N 0.976 122.212 121.223 0.022 0.000 2.013 118 L HA -0.187 4.156 4.340 0.005 0.000 0.212 118 L C 2.744 179.610 176.870 -0.005 0.000 1.073 118 L CA 1.629 56.473 54.840 0.007 0.000 0.753 118 L CB -0.460 41.618 42.059 0.032 0.000 0.890 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.123 120.617 120.500 -0.011 0.000 2.073 119 R HA -0.172 4.171 4.340 0.005 0.000 0.234 119 R C 2.366 178.634 176.300 -0.053 0.000 1.134 119 R CA 1.584 57.667 56.100 -0.027 0.000 0.952 119 R CB -0.170 30.115 30.300 -0.026 0.000 0.850 119 R HN 0.266 nan 8.270 nan 0.000 0.433 120 M N 0.393 119.961 119.600 -0.054 0.000 2.159 120 M HA -0.182 4.301 4.480 0.005 0.000 0.263 120 M C 2.206 178.429 176.300 -0.128 0.000 1.063 120 M CA 1.547 56.796 55.300 -0.085 0.000 1.110 120 M CB -0.195 32.373 32.600 -0.053 0.000 1.374 120 M HN 0.209 nan 8.290 nan 0.000 0.411 121 L N -0.432 120.754 121.223 -0.062 0.000 2.056 121 L HA -0.214 4.129 4.340 0.005 0.000 0.207 121 L C 2.657 179.489 176.870 -0.062 0.000 1.078 121 L CA 1.349 56.193 54.840 0.006 0.000 0.749 121 L CB -0.618 41.485 42.059 0.072 0.000 0.901 121 L HN 0.388 nan 8.230 nan 0.000 0.433 122 Q N -0.078 119.695 119.800 -0.045 0.000 2.170 122 Q HA -0.239 4.104 4.340 0.005 0.000 0.203 122 Q C 2.075 178.001 176.000 -0.125 0.000 0.976 122 Q CA 1.372 57.149 55.803 -0.043 0.000 0.858 122 Q CB 0.098 28.828 28.738 -0.014 0.000 0.907 122 Q HN 0.534 nan 8.270 nan 0.000 0.433 123 Q N -0.028 119.666 119.800 -0.176 0.000 2.488 123 Q HA -0.044 4.299 4.340 0.005 0.000 0.211 123 Q C -0.274 175.491 176.000 -0.393 0.000 0.967 123 Q CA 0.475 56.147 55.803 -0.219 0.000 0.926 123 Q CB 0.297 28.930 28.738 -0.176 0.000 0.992 123 Q HN 0.220 nan 8.270 nan 0.000 0.506 124 K N 0.199 120.191 120.400 -0.681 0.000 3.129 124 K HA -0.201 4.122 4.320 0.005 0.000 0.273 124 K C -0.720 175.086 176.600 -1.324 0.000 1.123 124 K CA 0.501 55.891 56.287 -1.496 0.000 0.800 124 K CB -1.300 30.633 32.500 -0.945 0.000 1.238 124 K HN 0.267 nan 8.250 nan 0.000 0.492 125 R N 0.342 120.400 120.500 -0.736 0.000 3.266 125 R HA 0.070 4.413 4.340 0.005 0.000 0.224 125 R C 0.681 176.862 176.300 -0.198 0.000 1.525 125 R CA -0.200 55.670 56.100 -0.385 0.000 1.364 125 R CB -0.211 29.967 30.300 -0.205 0.000 1.276 125 R HN 0.304 nan 8.270 nan 0.000 0.660 126 W N 0.590 121.898 121.300 0.013 0.000 2.358 126 W HA -0.143 4.519 4.660 0.005 0.000 0.303 126 W C 1.259 177.795 176.519 0.029 0.000 1.208 126 W CA 0.258 57.620 57.345 0.028 0.000 1.274 126 W CB 0.093 29.575 29.460 0.037 0.000 1.138 126 W HN 0.390 nan 8.180 nan 0.000 0.515 127 D N 0.247 120.789 120.400 0.236 0.000 2.117 127 D HA -0.147 4.496 4.640 0.005 0.000 0.198 127 D C 1.782 178.137 176.300 0.091 0.000 0.982 127 D CA 1.390 55.475 54.000 0.142 0.000 0.828 127 D CB -0.454 40.404 40.800 0.098 0.000 0.967 127 D HN 0.225 nan 8.370 nan 0.000 0.464 128 E N 0.437 120.671 120.200 0.056 0.000 2.077 128 E HA -0.148 4.205 4.350 0.005 0.000 0.193 128 E C 2.080 178.701 176.600 0.034 0.000 0.989 128 E CA 1.034 57.448 56.400 0.023 0.000 0.800 128 E CB -0.078 29.616 29.700 -0.011 0.000 0.746 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.543 124.398 122.820 0.059 0.000 1.883 129 A HA -0.174 4.149 4.320 0.005 0.000 0.217 129 A C 2.422 180.061 177.584 0.092 0.000 1.186 129 A CA 1.847 53.924 52.037 0.067 0.000 0.624 129 A CB -0.815 18.252 19.000 0.111 0.000 0.822 129 A HN 0.308 nan 8.150 nan 0.000 0.444 130 A N -0.621 122.280 122.820 0.135 0.000 1.883 130 A HA -0.054 4.269 4.320 0.005 0.000 0.217 130 A C 2.254 179.884 177.584 0.078 0.000 1.186 130 A CA 1.962 54.083 52.037 0.141 0.000 0.624 130 A CB -1.045 18.044 19.000 0.148 0.000 0.822 130 A HN 0.434 nan 8.150 nan 0.000 0.444 131 V N 1.108 121.047 119.914 0.042 0.000 2.343 131 V HA -0.270 3.853 4.120 0.005 0.000 0.247 131 V C 2.517 178.605 176.094 -0.011 0.000 1.051 131 V CA 2.175 64.472 62.300 -0.005 0.000 1.036 131 V CB -0.927 30.891 31.823 -0.007 0.000 0.654 131 V HN 0.753 nan 8.190 nan 0.000 0.451 132 N N 0.180 118.889 118.700 0.014 0.000 2.142 132 N HA -0.119 4.624 4.740 0.005 0.000 0.186 132 N C 1.886 177.427 175.510 0.053 0.000 1.023 132 N CA 1.314 54.368 53.050 0.007 0.000 0.852 132 N CB -0.066 38.421 38.487 0.001 0.000 0.998 132 N HN 0.429 nan 8.380 nan 0.000 0.424 133 L N 0.777 122.087 121.223 0.145 0.000 2.127 133 L HA -0.123 4.220 4.340 0.005 0.000 0.211 133 L C 2.391 179.484 176.870 0.372 0.000 1.089 133 L CA 1.236 56.295 54.840 0.365 0.000 0.757 133 L CB -0.304 42.016 42.059 0.436 0.000 0.899 133 L HN 0.180 nan 8.230 nan 0.000 0.434 134 A N -0.801 122.066 122.820 0.078 0.000 2.169 134 A HA -0.042 4.281 4.320 0.005 0.000 0.212 134 A C 1.250 178.732 177.584 -0.169 0.000 1.153 134 A CA 0.399 52.288 52.037 -0.247 0.000 0.756 134 A CB -0.159 18.431 19.000 -0.684 0.000 0.813 134 A HN 0.225 nan 8.150 nan 0.000 0.471 135 K N 1.955 122.327 120.400 -0.047 0.000 2.502 135 K HA 0.232 4.555 4.320 0.005 0.000 0.244 135 K C -0.629 175.977 176.600 0.009 0.000 1.249 135 K CA 0.204 56.471 56.287 -0.032 0.000 1.193 135 K CB -0.198 32.270 32.500 -0.053 0.000 1.674 135 K HN 0.501 nan 8.250 nan 0.000 0.302 136 S N -1.141 114.628 115.700 0.115 0.000 2.547 136 S HA 0.265 4.738 4.470 0.005 0.000 0.270 136 S C 0.540 175.289 174.600 0.248 0.000 1.150 136 S CA -1.160 57.146 58.200 0.177 0.000 0.850 136 S CB 2.022 65.451 63.200 0.383 0.000 1.118 136 S HN 0.483 nan 8.310 nan 0.000 0.461 137 R N 0.030 120.664 120.500 0.222 0.000 2.091 137 R HA -0.147 4.196 4.340 0.005 0.000 0.238 137 R C 1.835 178.314 176.300 0.299 0.000 1.136 137 R CA 2.211 58.440 56.100 0.214 0.000 0.959 137 R CB -0.500 29.908 30.300 0.180 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.437 138 W N 0.711 122.147 121.300 0.228 0.000 2.301 138 W HA -0.329 4.333 4.660 0.004 0.000 0.325 138 W C 1.935 178.574 176.519 0.200 0.000 1.250 138 W CA 2.063 59.549 57.345 0.235 0.000 1.261 138 W CB -1.128 28.542 29.460 0.351 0.000 1.157 138 W HN 0.211 nan 8.180 nan 0.000 0.473 139 Y N 1.490 121.760 120.300 -0.050 0.000 2.145 139 Y HA -0.275 4.278 4.550 0.005 0.000 0.286 139 Y C 2.269 178.069 175.900 -0.166 0.000 1.145 139 Y CA 2.816 60.727 58.100 -0.315 0.000 1.148 139 Y CB -1.015 37.364 38.460 -0.136 0.000 0.981 139 Y HN 0.052 nan 8.280 nan 0.000 0.507 140 N N -0.633 118.125 118.700 0.097 0.000 2.223 140 N HA -0.184 4.559 4.740 0.005 0.000 0.185 140 N C 1.621 177.089 175.510 -0.070 0.000 1.016 140 N CA 1.365 54.435 53.050 0.033 0.000 0.863 140 N CB -0.062 38.489 38.487 0.106 0.000 0.983 140 N HN 0.384 nan 8.380 nan 0.000 0.429 141 Q N -0.544 119.227 119.800 -0.048 0.000 2.212 141 Q HA 0.051 4.394 4.340 0.005 0.000 0.199 141 Q C 0.543 176.480 176.000 -0.105 0.000 0.950 141 Q CA 1.023 56.801 55.803 -0.042 0.000 0.863 141 Q CB 0.097 28.851 28.738 0.027 0.000 0.944 141 Q HN 0.431 nan 8.270 nan 0.000 0.465 142 T N -1.863 112.572 114.554 -0.199 0.000 3.504 142 T HA 0.286 4.639 4.350 0.005 0.000 0.286 142 T C -2.263 172.161 174.700 -0.459 0.000 1.530 142 T CA -1.531 60.424 62.100 -0.242 0.000 1.652 142 T CB 1.290 70.084 68.868 -0.122 0.000 0.895 142 T HN -0.096 nan 8.240 nan 0.000 0.674 143 P HA -0.041 nan 4.420 nan 0.000 0.217 143 P C 0.775 177.738 177.300 -0.563 0.000 1.150 143 P CA 1.015 63.591 63.100 -0.873 0.000 0.832 143 P CB 0.342 31.621 31.700 -0.702 0.000 0.787 144 D N -0.401 119.806 120.400 -0.322 0.000 2.117 144 D HA -0.120 4.523 4.640 0.005 0.000 0.198 144 D C 2.219 178.409 176.300 -0.184 0.000 0.982 144 D CA 0.861 54.737 54.000 -0.208 0.000 0.828 144 D CB -0.482 40.234 40.800 -0.140 0.000 0.967 144 D HN 0.150 nan 8.370 nan 0.000 0.464 145 R N 0.756 121.154 120.500 -0.170 0.000 2.075 145 R HA -0.048 4.295 4.340 0.005 0.000 0.232 145 R C 2.083 178.320 176.300 -0.106 0.000 1.126 145 R CA 1.296 57.348 56.100 -0.079 0.000 0.963 145 R CB -0.129 30.176 30.300 0.008 0.000 0.858 145 R HN 0.076 nan 8.270 nan 0.000 0.435 146 A N 1.445 124.042 122.820 -0.372 0.000 1.933 146 A HA -0.171 4.152 4.320 0.005 0.000 0.218 146 A C 1.999 179.479 177.584 -0.174 0.000 1.175 146 A CA 1.556 53.214 52.037 -0.631 0.000 0.628 146 A CB -0.310 17.890 19.000 -1.335 0.000 0.814 146 A HN 0.348 nan 8.150 nan 0.000 0.444 147 K N -0.562 119.769 120.400 -0.115 0.000 2.063 147 K HA -0.150 4.173 4.320 0.005 0.000 0.208 147 K C 2.315 178.937 176.600 0.037 0.000 1.048 147 K CA 1.540 57.862 56.287 0.057 0.000 0.928 147 K CB -0.201 32.313 32.500 0.024 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.424 120.903 120.500 -0.034 0.000 2.073 148 R HA -0.093 4.250 4.340 0.005 0.000 0.234 148 R C 2.351 178.733 176.300 0.136 0.000 1.134 148 R CA 1.334 57.383 56.100 -0.084 0.000 0.952 148 R CB -0.473 29.608 30.300 -0.366 0.000 0.850 148 R HN 0.015 nan 8.270 nan 0.000 0.433 149 V N 1.421 121.488 119.914 0.254 0.000 2.358 149 V HA -0.221 3.902 4.120 0.005 0.000 0.246 149 V C 2.268 178.573 176.094 0.353 0.000 1.047 149 V CA 1.636 64.140 62.300 0.341 0.000 1.035 149 V CB -0.383 31.771 31.823 0.552 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N -0.073 120.747 120.570 0.418 0.000 2.226 150 I HA -0.240 3.933 4.170 0.005 0.000 0.245 150 I C 2.571 178.850 176.117 0.271 0.000 1.100 150 I CA 1.826 63.389 61.300 0.438 0.000 1.374 150 I CB -0.683 37.523 38.000 0.343 0.000 1.057 150 I HN 0.287 nan 8.210 nan 0.000 0.413 151 T N 0.215 114.866 114.554 0.161 0.000 2.720 151 T HA -0.189 4.164 4.350 0.005 0.000 0.268 151 T C 1.880 176.597 174.700 0.028 0.000 1.037 151 T CA 2.126 64.276 62.100 0.083 0.000 1.144 151 T CB -0.371 68.526 68.868 0.047 0.000 0.864 151 T HN 0.415 nan 8.240 nan 0.000 0.444 152 T N 1.397 115.960 114.554 0.014 0.000 2.708 152 T HA -0.023 4.330 4.350 0.005 0.000 0.266 152 T C 1.625 176.177 174.700 -0.246 0.000 1.037 152 T CA 1.087 63.085 62.100 -0.170 0.000 1.146 152 T CB -0.608 68.134 68.868 -0.211 0.000 0.865 152 T HN 0.383 nan 8.240 nan 0.000 0.435 153 F N 1.045 120.945 119.950 -0.084 0.000 2.171 153 F HA -0.035 4.495 4.527 0.005 0.000 0.300 153 F C 2.790 178.459 175.800 -0.218 0.000 1.090 153 F CA 0.906 58.834 58.000 -0.120 0.000 1.293 153 F CB -0.104 38.933 39.000 0.061 0.000 1.013 153 F HN -0.029 nan 8.300 nan 0.000 0.486 154 R N 0.130 120.687 120.500 0.094 0.000 2.090 154 R HA -0.123 4.220 4.340 0.005 0.000 0.228 154 R C 1.996 178.187 176.300 -0.182 0.000 1.110 154 R CA 1.900 58.029 56.100 0.047 0.000 0.973 154 R CB -0.268 30.097 30.300 0.108 0.000 0.869 154 R HN 0.355 nan 8.270 nan 0.000 0.440 155 T N -4.755 109.664 114.554 -0.224 0.000 2.990 155 T HA 0.200 4.553 4.350 0.005 0.000 0.249 155 T C 1.240 175.730 174.700 -0.350 0.000 1.039 155 T CA 0.446 62.404 62.100 -0.237 0.000 1.036 155 T CB 0.681 69.473 68.868 -0.126 0.000 0.994 155 T HN 0.322 nan 8.240 nan 0.000 0.489 156 G N 2.173 110.704 108.800 -0.447 0.000 2.225 156 G HA2 -0.223 3.740 3.960 0.005 0.000 0.267 156 G HA3 -0.223 3.740 3.960 0.005 0.000 0.267 156 G C 0.227 174.880 174.900 -0.412 0.000 1.024 156 G CA 0.897 45.715 45.100 -0.469 0.000 0.784 156 G HN 1.254 nan 8.290 nan 0.000 0.507 157 T N -4.723 109.612 114.554 -0.365 0.000 2.910 157 T HA 0.592 4.945 4.350 0.005 0.000 0.287 157 T C 0.345 174.854 174.700 -0.317 0.000 1.050 157 T CA -0.660 61.267 62.100 -0.288 0.000 1.011 157 T CB 1.398 70.209 68.868 -0.096 0.000 1.195 157 T HN 0.291 nan 8.240 nan 0.000 0.540 158 W N 0.332 121.636 121.300 0.007 0.000 3.305 158 W HA 0.270 4.933 4.660 0.005 0.000 0.392 158 W C 0.742 177.321 176.519 0.101 0.000 1.121 158 W CA -0.602 56.782 57.345 0.066 0.000 1.909 158 W CB 0.131 29.612 29.460 0.036 0.000 1.065 158 W HN 0.737 nan 8.180 nan 0.000 0.714 159 D N 0.741 121.268 120.400 0.212 0.000 2.182 159 D HA -0.188 4.455 4.640 0.005 0.000 0.201 159 D C 2.212 178.582 176.300 0.116 0.000 0.986 159 D CA 1.517 55.599 54.000 0.137 0.000 0.847 159 D CB -0.373 40.465 40.800 0.064 0.000 0.942 159 D HN 0.188 nan 8.370 nan 0.000 0.467 160 A N -0.780 122.109 122.820 0.116 0.000 2.168 160 A HA -0.095 4.228 4.320 0.005 0.000 0.215 160 A C 1.007 178.460 177.584 -0.220 0.000 1.152 160 A CA 0.631 52.630 52.037 -0.063 0.000 0.716 160 A CB -0.420 18.504 19.000 -0.127 0.000 0.794 160 A HN 0.271 nan 8.150 nan 0.000 0.465 161 Y N -0.725 119.656 120.300 0.135 0.000 2.531 161 Y HA 0.250 4.803 4.550 0.005 0.000 0.249 161 Y C 0.603 176.532 175.900 0.048 0.000 1.168 161 Y CA 0.113 58.273 58.100 0.100 0.000 1.226 161 Y CB 0.191 38.737 38.460 0.143 0.000 1.177 161 Y HN 0.394 nan 8.280 nan 0.000 0.527 162 K N 0.000 120.488 120.400 0.147 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.524 32.500 0.040 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543