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 3gfs_1_E DATA FIRST_RESID 3 DATA SEQUENCE MLVINGTPRK HGRTRIAASY IAALYHTDLI DLSEFVLPVF NGEAEQSELL DATA SEQUENCE KVQELKQRVT KADAIVLLSP EYHSGMSGAL KNALDFLSSE QFKYKPVALL DATA SEQUENCE AVAGGGDGGI NALNNMRTVM RGVYANVIPK QLVLKPVHID VENATVAENI DATA SEQUENCE KESIKELVEE LSMFAKA 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.295 176.300 -0.009 0.000 1.140 3 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 3 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 4 L N 4.413 125.624 121.223 -0.020 0.000 2.385 4 L HA 0.839 5.179 4.340 -0.000 0.000 0.273 4 L C -1.882 174.970 176.870 -0.030 0.000 0.990 4 L CA -0.432 54.392 54.840 -0.028 0.000 0.821 4 L CB 2.221 44.255 42.059 -0.041 0.000 1.279 4 L HN 0.509 nan 8.230 nan 0.000 0.412 5 V N 6.495 126.391 119.914 -0.031 0.000 2.398 5 V HA 0.489 4.609 4.120 -0.000 0.000 0.286 5 V C 0.001 176.072 176.094 -0.039 0.000 1.026 5 V CA -0.323 61.959 62.300 -0.030 0.000 0.868 5 V CB 1.522 33.333 31.823 -0.019 0.000 0.982 5 V HN 0.613 nan 8.190 nan 0.000 0.443 6 I N 4.408 124.957 120.570 -0.037 0.000 2.354 6 I HA 0.331 4.500 4.170 -0.000 0.000 0.286 6 I C -0.069 176.026 176.117 -0.036 0.000 1.007 6 I CA -0.506 60.764 61.300 -0.049 0.000 1.167 6 I CB 1.518 39.493 38.000 -0.041 0.000 1.320 6 I HN 0.578 nan 8.210 nan 0.000 0.458 7 N N 4.725 123.406 118.700 -0.033 0.000 2.411 7 N HA 0.184 4.923 4.740 -0.000 0.000 0.259 7 N C 0.980 176.477 175.510 -0.022 0.000 1.103 7 N CA -0.052 52.986 53.050 -0.020 0.000 0.954 7 N CB 1.571 40.056 38.487 -0.003 0.000 1.085 7 N HN 0.706 nan 8.380 nan 0.000 0.485 8 G N 1.906 110.682 108.800 -0.039 0.000 2.712 8 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.212 8 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.212 8 G C 0.527 175.391 174.900 -0.059 0.000 1.142 8 G CA 0.170 45.238 45.100 -0.052 0.000 0.789 8 G HN 0.575 nan 8.290 nan 0.000 0.535 9 T N 1.401 115.928 114.554 -0.046 0.000 2.832 9 T HA 0.417 4.767 4.350 -0.000 0.000 0.296 9 T C -1.512 173.222 174.700 0.056 0.000 0.968 9 T CA -1.511 60.582 62.100 -0.011 0.000 1.107 9 T CB 1.817 70.690 68.868 0.009 0.000 0.916 9 T HN -0.075 nan 8.240 nan 0.000 0.517 10 P HA 0.141 nan 4.420 nan 0.000 0.245 10 P C -0.070 177.283 177.300 0.088 0.000 1.206 10 P CA 0.225 63.389 63.100 0.107 0.000 0.781 10 P CB 0.219 32.001 31.700 0.137 0.000 0.994 11 R N 0.721 121.283 120.500 0.104 0.000 2.267 11 R HA 0.212 4.551 4.340 -0.000 0.000 0.319 11 R C 1.108 177.416 176.300 0.014 0.000 1.067 11 R CA -0.206 55.942 56.100 0.079 0.000 0.936 11 R CB 0.595 30.971 30.300 0.127 0.000 1.006 11 R HN 0.064 nan 8.270 nan 0.000 0.452 12 K N 1.386 121.737 120.400 -0.082 0.000 2.280 12 K HA -0.143 4.177 4.320 -0.000 0.000 0.202 12 K C 0.465 176.864 176.600 -0.335 0.000 1.047 12 K CA 1.270 57.415 56.287 -0.236 0.000 0.942 12 K CB 0.070 32.351 32.500 -0.365 0.000 0.739 12 K HN 0.613 nan 8.250 nan 0.000 0.457 13 H N -0.816 118.278 119.070 0.041 0.000 2.592 13 H HA 0.189 4.744 4.556 -0.000 0.000 0.279 13 H C 0.658 176.010 175.328 0.040 0.000 1.089 13 H CA -0.444 55.625 56.048 0.036 0.000 1.150 13 H CB 0.647 30.426 29.762 0.029 0.000 1.575 13 H HN 0.106 nan 8.280 nan 0.000 0.547 14 G N 0.458 109.328 108.800 0.116 0.000 2.554 14 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.238 14 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.238 14 G C 0.684 175.631 174.900 0.078 0.000 1.259 14 G CA -0.503 44.659 45.100 0.103 0.000 0.843 14 G HN 0.419 nan 8.290 nan 0.000 0.582 15 R N 0.292 120.833 120.500 0.069 0.000 2.115 15 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 15 R C 2.747 179.069 176.300 0.037 0.000 1.100 15 R CA 1.560 57.690 56.100 0.050 0.000 0.980 15 R CB -0.235 30.092 30.300 0.044 0.000 0.875 15 R HN 0.572 nan 8.270 nan 0.000 0.445 16 T N 0.610 115.180 114.554 0.027 0.000 2.788 16 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 16 T C 1.722 176.434 174.700 0.020 0.000 1.044 16 T CA 1.197 63.301 62.100 0.008 0.000 1.139 16 T CB -0.141 68.711 68.868 -0.027 0.000 0.867 16 T HN 0.283 nan 8.240 nan 0.000 0.454 17 R N 0.619 121.136 120.500 0.028 0.000 2.081 17 R HA -0.013 4.326 4.340 -0.000 0.000 0.235 17 R C 2.356 178.683 176.300 0.045 0.000 1.131 17 R CA 1.202 57.320 56.100 0.031 0.000 0.960 17 R CB -0.416 29.900 30.300 0.027 0.000 0.856 17 R HN 0.385 nan 8.270 nan 0.000 0.436 18 I N 0.634 121.234 120.570 0.050 0.000 2.127 18 I HA -0.283 3.886 4.170 -0.000 0.000 0.241 18 I C 2.571 178.738 176.117 0.083 0.000 1.075 18 I CA 1.446 62.782 61.300 0.060 0.000 1.334 18 I CB -0.472 37.555 38.000 0.045 0.000 1.040 18 I HN 0.316 nan 8.210 nan 0.000 0.405 19 A N 0.694 123.554 122.820 0.066 0.000 1.902 19 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 19 A C 2.538 180.204 177.584 0.137 0.000 1.181 19 A CA 1.944 54.036 52.037 0.093 0.000 0.623 19 A CB -0.857 18.172 19.000 0.049 0.000 0.818 19 A HN 0.454 nan 8.150 nan 0.000 0.443 20 A N -0.582 122.286 122.820 0.080 0.000 1.877 20 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 20 A C 2.452 180.077 177.584 0.067 0.000 1.186 20 A CA 2.101 54.174 52.037 0.059 0.000 0.620 20 A CB -0.912 18.104 19.000 0.027 0.000 0.822 20 A HN 0.458 nan 8.150 nan 0.000 0.443 21 S N -1.606 114.139 115.700 0.074 0.000 2.368 21 S HA -0.170 4.300 4.470 -0.000 0.000 0.225 21 S C 1.820 176.465 174.600 0.076 0.000 1.030 21 S CA 1.462 59.698 58.200 0.061 0.000 0.999 21 S CB -0.583 62.654 63.200 0.060 0.000 0.844 21 S HN 0.714 nan 8.310 nan 0.000 0.459 22 Y N 2.229 122.534 120.300 0.009 0.000 2.128 22 Y HA -0.137 4.412 4.550 -0.000 0.000 0.284 22 Y C 1.841 177.758 175.900 0.028 0.000 1.154 22 Y CA 1.304 59.409 58.100 0.009 0.000 1.149 22 Y CB -0.431 38.039 38.460 0.017 0.000 0.976 22 Y HN 0.184 nan 8.280 nan 0.000 0.505 23 I N 0.184 120.752 120.570 -0.004 0.000 2.202 23 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 23 I C 2.722 178.832 176.117 -0.013 0.000 1.091 23 I CA 1.172 62.459 61.300 -0.021 0.000 1.368 23 I CB -0.876 37.169 38.000 0.075 0.000 1.058 23 I HN 0.346 nan 8.210 nan 0.000 0.410 24 A N 0.865 123.673 122.820 -0.020 0.000 1.908 24 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 24 A C 2.523 180.052 177.584 -0.092 0.000 1.181 24 A CA 2.054 54.077 52.037 -0.024 0.000 0.627 24 A CB -0.808 18.185 19.000 -0.012 0.000 0.818 24 A HN 0.449 nan 8.150 nan 0.000 0.445 25 A N -0.789 121.940 122.820 -0.152 0.000 1.897 25 A HA 0.057 4.377 4.320 -0.000 0.000 0.215 25 A C 2.107 179.401 177.584 -0.483 0.000 1.181 25 A CA 1.588 53.476 52.037 -0.247 0.000 0.620 25 A CB -0.604 18.296 19.000 -0.167 0.000 0.821 25 A HN 0.632 nan 8.150 nan 0.000 0.443 26 L N -1.659 119.275 121.223 -0.482 0.000 2.083 26 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 26 L C 1.618 178.064 176.870 -0.707 0.000 1.083 26 L CA 1.840 56.297 54.840 -0.640 0.000 0.752 26 L CB -0.603 40.978 42.059 -0.797 0.000 0.899 26 L HN 0.486 nan 8.230 nan 0.000 0.433 27 Y N -1.046 119.061 120.300 -0.322 0.000 2.507 27 Y HA 0.228 4.777 4.550 -0.000 0.000 0.254 27 Y C 0.254 176.149 175.900 -0.008 0.000 1.171 27 Y CA -0.506 57.525 58.100 -0.116 0.000 1.238 27 Y CB -0.296 38.120 38.460 -0.073 0.000 1.148 27 Y HN 0.221 nan 8.280 nan 0.000 0.525 28 H N 0.316 119.405 119.070 0.031 0.000 2.604 28 H HA -0.154 4.402 4.556 -0.000 0.000 0.321 28 H C 0.506 175.853 175.328 0.031 0.000 1.132 28 H CA 1.027 57.084 56.048 0.014 0.000 1.129 28 H CB -1.691 28.071 29.762 -0.001 0.000 1.526 28 H HN 0.407 nan 8.280 nan 0.000 0.415 29 T N -2.695 111.913 114.554 0.090 0.000 2.936 29 T HA 0.355 4.705 4.350 -0.000 0.000 0.282 29 T C 0.319 175.038 174.700 0.032 0.000 1.003 29 T CA -0.927 61.209 62.100 0.061 0.000 1.005 29 T CB 2.984 71.874 68.868 0.037 0.000 1.097 29 T HN 0.179 nan 8.240 nan 0.000 0.532 30 D N -0.078 120.332 120.400 0.016 0.000 2.382 30 D HA 0.362 5.002 4.640 -0.000 0.000 0.240 30 D C -0.895 175.398 176.300 -0.012 0.000 1.146 30 D CA -0.344 53.657 54.000 0.001 0.000 0.897 30 D CB 0.636 41.429 40.800 -0.012 0.000 1.197 30 D HN 0.533 nan 8.370 nan 0.000 0.432 31 L N 3.823 125.036 121.223 -0.017 0.000 2.439 31 L HA 0.494 4.833 4.340 -0.000 0.000 0.270 31 L C -1.438 175.401 176.870 -0.050 0.000 0.972 31 L CA -0.432 54.392 54.840 -0.027 0.000 0.836 31 L CB 1.440 43.495 42.059 -0.006 0.000 1.255 31 L HN 0.415 nan 8.230 nan 0.000 0.404 32 I N 4.506 125.014 120.570 -0.103 0.000 2.328 32 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 32 I C -0.789 175.258 176.117 -0.116 0.000 1.012 32 I CA -0.386 60.794 61.300 -0.200 0.000 1.195 32 I CB 1.393 39.149 38.000 -0.407 0.000 1.350 32 I HN 0.562 nan 8.210 nan 0.000 0.464 33 D N 6.923 127.313 120.400 -0.016 0.000 2.443 33 D HA 0.165 4.804 4.640 -0.000 0.000 0.221 33 D C 0.693 177.055 176.300 0.104 0.000 1.097 33 D CA -0.476 53.546 54.000 0.036 0.000 0.865 33 D CB 1.407 42.237 40.800 0.050 0.000 1.034 33 D HN 0.255 nan 8.370 nan 0.000 0.511 34 L N 3.077 124.346 121.223 0.076 0.000 2.450 34 L HA -0.098 4.242 4.340 -0.000 0.000 0.224 34 L C 2.304 179.246 176.870 0.120 0.000 1.149 34 L CA 0.990 55.910 54.840 0.132 0.000 0.816 34 L CB -1.050 41.063 42.059 0.090 0.000 0.932 34 L HN 0.426 nan 8.230 nan 0.000 0.449 35 S N 0.118 115.867 115.700 0.081 0.000 2.399 35 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 35 S C 1.674 176.306 174.600 0.053 0.000 1.022 35 S CA 1.680 59.913 58.200 0.054 0.000 0.983 35 S CB 0.095 63.308 63.200 0.021 0.000 0.803 35 S HN 0.714 nan 8.310 nan 0.000 0.480 36 E N -1.182 119.067 120.200 0.081 0.000 2.603 36 E HA 0.240 4.590 4.350 -0.000 0.000 0.224 36 E C 0.247 176.899 176.600 0.087 0.000 0.896 36 E CA -0.451 55.986 56.400 0.062 0.000 1.224 36 E CB -0.612 29.114 29.700 0.043 0.000 1.206 36 E HN 0.422 nan 8.360 nan 0.000 0.576 37 F N 2.665 122.615 119.950 0.000 0.000 2.567 37 F HA 0.346 4.873 4.527 0.000 0.000 0.352 37 F C -0.648 175.154 175.800 0.003 0.000 1.229 37 F CA -0.837 57.162 58.000 -0.002 0.000 1.228 37 F CB 0.471 39.470 39.000 -0.002 0.000 1.568 37 F HN -0.208 nan 8.300 nan 0.000 0.634 38 V N 6.778 126.645 119.914 -0.078 0.000 2.432 38 V HA 0.219 4.339 4.120 -0.000 0.000 0.271 38 V C 0.231 176.280 176.094 -0.076 0.000 1.046 38 V CA -0.472 61.818 62.300 -0.018 0.000 0.945 38 V CB 1.041 32.851 31.823 -0.022 0.000 0.992 38 V HN 0.467 nan 8.190 nan 0.000 0.471 39 L N 7.377 128.623 121.223 0.039 0.000 2.334 39 L HA 0.590 4.930 4.340 -0.000 0.000 0.272 39 L C -1.806 175.123 176.870 0.098 0.000 1.020 39 L CA -1.762 53.089 54.840 0.018 0.000 0.812 39 L CB 2.019 44.123 42.059 0.074 0.000 1.264 39 L HN 0.469 nan 8.230 nan 0.000 0.439 40 P HA 0.067 nan 4.420 nan 0.000 0.271 40 P C -0.702 176.787 177.300 0.315 0.000 1.233 40 P CA -0.369 62.831 63.100 0.167 0.000 0.789 40 P CB 0.707 32.495 31.700 0.148 0.000 0.951 41 V N 2.617 122.667 119.914 0.226 0.000 2.521 41 V HA -0.039 4.081 4.120 -0.000 0.000 0.286 41 V C 0.868 177.095 176.094 0.221 0.000 1.034 41 V CA -0.162 62.270 62.300 0.220 0.000 1.045 41 V CB -0.920 30.979 31.823 0.126 0.000 0.974 41 V HN 0.443 nan 8.190 nan 0.000 0.480 42 F N 6.341 126.276 119.950 -0.025 0.000 2.623 42 F HA 0.051 4.578 4.527 -0.000 0.000 0.383 42 F C 1.157 176.878 175.800 -0.132 0.000 1.077 42 F CA 0.364 58.169 58.000 -0.326 0.000 1.268 42 F CB 0.466 39.043 39.000 -0.706 0.000 1.053 42 F HN 0.746 nan 8.300 nan 0.000 0.571 43 N N 2.745 120.946 118.700 -0.831 0.000 2.118 43 N HA 0.204 4.944 4.740 -0.000 0.000 0.226 43 N C 0.938 175.976 175.510 -0.787 0.000 1.305 43 N CA 0.286 52.980 53.050 -0.593 0.000 0.890 43 N CB 0.536 38.871 38.487 -0.254 0.000 1.118 43 N HN 0.908 nan 8.380 nan 0.000 0.511 44 G N 0.029 107.905 108.800 -1.541 0.000 2.179 44 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 44 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 44 G C -0.498 174.212 174.900 -0.317 0.000 0.977 44 G CA 0.337 44.924 45.100 -0.855 0.000 0.641 44 G HN 0.499 nan 8.290 nan 0.000 0.533 45 E N 0.242 120.277 120.200 -0.274 0.000 2.338 45 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 45 E C 1.553 178.133 176.600 -0.033 0.000 1.029 45 E CA -0.032 56.303 56.400 -0.109 0.000 0.872 45 E CB 1.138 30.785 29.700 -0.087 0.000 1.015 45 E HN 0.400 nan 8.360 nan 0.000 0.417 46 A N 3.434 126.254 122.820 0.000 0.000 1.978 46 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 46 A C 1.993 179.600 177.584 0.038 0.000 1.170 46 A CA 1.819 53.877 52.037 0.034 0.000 0.636 46 A CB -0.377 18.639 19.000 0.027 0.000 0.810 46 A HN 0.831 nan 8.150 nan 0.000 0.448 47 E N -0.543 119.668 120.200 0.020 0.000 2.204 47 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 47 E C 2.049 178.670 176.600 0.034 0.000 0.990 47 E CA 1.249 57.660 56.400 0.020 0.000 0.821 47 E CB -0.154 29.550 29.700 0.006 0.000 0.750 47 E HN 0.779 nan 8.360 nan 0.000 0.477 48 Q N -0.373 119.459 119.800 0.053 0.000 2.369 48 Q HA -0.052 4.288 4.340 -0.000 0.000 0.206 48 Q C 1.602 177.681 176.000 0.130 0.000 0.963 48 Q CA 1.103 56.968 55.803 0.104 0.000 0.894 48 Q CB 0.235 29.069 28.738 0.160 0.000 0.965 48 Q HN 0.167 nan 8.270 nan 0.000 0.475 49 S N 0.505 116.279 115.700 0.123 0.000 2.478 49 S HA -0.036 4.433 4.470 -0.000 0.000 0.222 49 S C 1.201 175.833 174.600 0.054 0.000 1.008 49 S CA 0.260 58.531 58.200 0.117 0.000 0.928 49 S CB 0.115 63.396 63.200 0.135 0.000 0.781 49 S HN 0.406 nan 8.310 nan 0.000 0.518 50 E N 1.687 121.910 120.200 0.038 0.000 2.160 50 E HA -0.066 4.283 4.350 -0.000 0.000 0.195 50 E C 0.446 177.047 176.600 0.001 0.000 0.991 50 E CA 0.349 56.759 56.400 0.018 0.000 0.810 50 E CB -0.564 29.143 29.700 0.012 0.000 0.742 50 E HN 0.497 nan 8.360 nan 0.000 0.466 51 L N 1.804 123.022 121.223 -0.009 0.000 2.578 51 L HA -0.083 4.257 4.340 -0.000 0.000 0.279 51 L C 1.879 178.721 176.870 -0.046 0.000 1.227 51 L CA -0.256 54.561 54.840 -0.038 0.000 0.900 51 L CB 0.226 42.245 42.059 -0.066 0.000 1.144 51 L HN 0.009 nan 8.230 nan 0.000 0.496 52 L N 2.673 123.868 121.223 -0.047 0.000 2.079 52 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 52 L C 2.457 179.296 176.870 -0.053 0.000 1.081 52 L CA 1.194 56.010 54.840 -0.041 0.000 0.752 52 L CB -0.414 41.621 42.059 -0.040 0.000 0.896 52 L HN 0.653 nan 8.230 nan 0.000 0.433 53 K N 0.071 120.409 120.400 -0.103 0.000 2.063 53 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 53 K C 1.872 178.431 176.600 -0.068 0.000 1.048 53 K CA 1.355 57.550 56.287 -0.153 0.000 0.928 53 K CB -0.417 31.917 32.500 -0.276 0.000 0.713 53 K HN 0.049 nan 8.250 nan 0.000 0.442 54 V N 0.619 120.454 119.914 -0.132 0.000 2.427 54 V HA -0.215 3.904 4.120 -0.000 0.000 0.248 54 V C 2.487 178.564 176.094 -0.028 0.000 1.051 54 V CA 2.024 64.228 62.300 -0.159 0.000 1.048 54 V CB -0.458 31.221 31.823 -0.239 0.000 0.666 54 V HN 0.474 nan 8.190 nan 0.000 0.456 55 Q N -0.065 119.728 119.800 -0.010 0.000 2.119 55 Q HA -0.257 4.082 4.340 -0.000 0.000 0.201 55 Q C 2.321 178.337 176.000 0.026 0.000 0.972 55 Q CA 1.959 57.769 55.803 0.012 0.000 0.847 55 Q CB -0.085 28.657 28.738 0.006 0.000 0.903 55 Q HN 0.768 nan 8.270 nan 0.000 0.433 56 E N -0.057 120.173 120.200 0.051 0.000 2.077 56 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 56 E C 2.040 178.700 176.600 0.099 0.000 0.989 56 E CA 1.035 57.491 56.400 0.092 0.000 0.800 56 E CB -0.105 29.686 29.700 0.152 0.000 0.746 56 E HN 0.352 nan 8.360 nan 0.000 0.452 57 L N 1.581 122.890 121.223 0.143 0.000 1.989 57 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 57 L C 2.089 178.941 176.870 -0.030 0.000 1.071 57 L CA 2.044 56.906 54.840 0.036 0.000 0.749 57 L CB -0.378 41.726 42.059 0.076 0.000 0.890 57 L HN -0.002 nan 8.230 nan 0.000 0.431 58 K N -0.987 119.409 120.400 -0.007 0.000 2.009 58 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 58 K C 2.158 178.720 176.600 -0.064 0.000 1.049 58 K CA 2.004 58.269 56.287 -0.037 0.000 0.929 58 K CB -0.344 32.155 32.500 -0.001 0.000 0.714 58 K HN 0.504 nan 8.250 nan 0.000 0.440 59 Q N 0.453 120.232 119.800 -0.034 0.000 2.050 59 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 59 Q C 2.209 178.176 176.000 -0.055 0.000 0.980 59 Q CA 1.461 57.242 55.803 -0.037 0.000 0.840 59 Q CB -0.054 28.676 28.738 -0.014 0.000 0.898 59 Q HN 0.274 nan 8.270 nan 0.000 0.424 60 R N -0.323 120.144 120.500 -0.054 0.000 2.115 60 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 60 R C 2.278 178.513 176.300 -0.107 0.000 1.111 60 R CA 0.929 56.989 56.100 -0.068 0.000 0.976 60 R CB -0.122 30.139 30.300 -0.066 0.000 0.870 60 R HN 0.085 nan 8.270 nan 0.000 0.445 61 V N 0.800 120.623 119.914 -0.152 0.000 2.379 61 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 61 V C 2.588 178.536 176.094 -0.244 0.000 1.044 61 V CA 2.283 64.439 62.300 -0.240 0.000 1.036 61 V CB -0.576 31.019 31.823 -0.380 0.000 0.664 61 V HN 0.551 nan 8.190 nan 0.000 0.453 62 T N 0.206 114.644 114.554 -0.194 0.000 2.821 62 T HA -0.243 4.106 4.350 -0.000 0.000 0.267 62 T C 1.796 176.439 174.700 -0.095 0.000 1.046 62 T CA 1.621 63.631 62.100 -0.149 0.000 1.139 62 T CB -0.410 68.394 68.868 -0.106 0.000 0.871 62 T HN 0.658 nan 8.240 nan 0.000 0.454 63 K N 2.080 122.434 120.400 -0.076 0.000 2.217 63 K HA 0.310 4.630 4.320 -0.000 0.000 0.202 63 K C 1.152 177.726 176.600 -0.044 0.000 1.051 63 K CA 0.606 56.864 56.287 -0.049 0.000 0.952 63 K CB -0.472 32.006 32.500 -0.037 0.000 0.736 63 K HN 0.406 nan 8.250 nan 0.000 0.453 64 A N 2.873 125.657 122.820 -0.059 0.000 2.520 64 A HA 0.005 4.325 4.320 -0.000 0.000 0.245 64 A C 0.523 178.091 177.584 -0.027 0.000 1.072 64 A CA 0.030 52.041 52.037 -0.044 0.000 0.761 64 A CB 0.207 19.173 19.000 -0.057 0.000 1.004 64 A HN 0.588 nan 8.150 nan 0.000 0.499 65 D N 1.086 121.481 120.400 -0.009 0.000 2.289 65 D HA 0.323 4.963 4.640 -0.000 0.000 0.207 65 D C 0.375 176.686 176.300 0.018 0.000 0.966 65 D CA 1.058 55.062 54.000 0.006 0.000 0.868 65 D CB 0.018 40.823 40.800 0.009 0.000 0.943 65 D HN 0.817 nan 8.370 nan 0.000 0.514 66 A N -0.332 122.494 122.820 0.010 0.000 2.594 66 A HA 0.613 4.933 4.320 -0.000 0.000 0.296 66 A C -1.618 175.968 177.584 0.003 0.000 1.061 66 A CA -0.830 51.216 52.037 0.016 0.000 0.689 66 A CB 0.998 20.006 19.000 0.013 0.000 1.280 66 A HN 0.104 nan 8.150 nan 0.000 0.406 67 I N 1.483 122.061 120.570 0.014 0.000 2.498 67 I HA 0.411 4.580 4.170 -0.000 0.000 0.290 67 I C -0.761 175.349 176.117 -0.011 0.000 1.032 67 I CA -1.075 60.233 61.300 0.012 0.000 1.073 67 I CB 2.205 40.246 38.000 0.068 0.000 1.251 67 I HN 0.334 nan 8.210 nan 0.000 0.426 68 V N 6.774 126.670 119.914 -0.030 0.000 2.334 68 V HA 0.216 4.336 4.120 -0.000 0.000 0.267 68 V C -0.169 175.908 176.094 -0.030 0.000 1.040 68 V CA -0.455 61.819 62.300 -0.044 0.000 0.866 68 V CB 1.207 32.993 31.823 -0.062 0.000 1.019 68 V HN 0.378 nan 8.190 nan 0.000 0.468 69 L N 7.488 128.693 121.223 -0.031 0.000 2.259 69 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 69 L C -0.539 176.305 176.870 -0.044 0.000 1.051 69 L CA 0.218 55.040 54.840 -0.031 0.000 0.824 69 L CB 0.815 42.853 42.059 -0.035 0.000 1.206 69 L HN 0.457 nan 8.230 nan 0.000 0.429 70 L N 4.076 125.275 121.223 -0.041 0.000 2.331 70 L HA 0.770 5.110 4.340 -0.000 0.000 0.275 70 L C 0.108 176.938 176.870 -0.065 0.000 1.022 70 L CA 0.006 54.818 54.840 -0.047 0.000 0.812 70 L CB 1.858 43.899 42.059 -0.030 0.000 1.257 70 L HN 0.620 nan 8.230 nan 0.000 0.435 71 S N 2.378 118.027 115.700 -0.086 0.000 2.533 71 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 71 S C -2.941 171.556 174.600 -0.171 0.000 1.143 71 S CA -1.139 56.979 58.200 -0.136 0.000 0.891 71 S CB 2.051 65.167 63.200 -0.140 0.000 1.105 71 S HN 0.309 nan 8.310 nan 0.000 0.468 72 P HA 0.208 nan 4.420 nan 0.000 0.274 72 P C -1.060 176.028 177.300 -0.353 0.000 1.237 72 P CA -0.223 62.685 63.100 -0.320 0.000 0.793 72 P CB 0.388 31.765 31.700 -0.538 0.000 0.977 73 E N 1.623 121.718 120.200 -0.174 0.000 2.044 73 E HA 0.168 4.518 4.350 -0.000 0.000 0.282 73 E C -1.075 175.560 176.600 0.058 0.000 1.031 73 E CA -0.421 55.930 56.400 -0.081 0.000 0.824 73 E CB -0.103 29.590 29.700 -0.013 0.000 1.076 73 E HN 0.394 nan 8.360 nan 0.000 0.395 74 Y N 3.761 124.013 120.300 -0.079 0.000 2.353 74 Y HA 0.164 4.714 4.550 -0.001 0.000 0.340 74 Y C 0.074 175.900 175.900 -0.123 0.000 0.972 74 Y CA -1.466 56.518 58.100 -0.192 0.000 1.157 74 Y CB 0.891 39.244 38.460 -0.178 0.000 1.157 74 Y HN 0.638 nan 8.280 nan 0.000 0.495 75 H N 1.268 120.433 119.070 0.158 0.000 2.692 75 H HA -0.188 4.368 4.556 -0.000 0.000 0.316 75 H C 0.531 175.896 175.328 0.062 0.000 1.176 75 H CA 0.568 56.665 56.048 0.082 0.000 1.142 75 H CB -1.760 28.040 29.762 0.064 0.000 1.475 75 H HN 0.839 nan 8.280 nan 0.000 0.423 76 S N -2.458 113.322 115.700 0.132 0.000 3.698 76 S HA -0.097 4.373 4.470 -0.000 0.000 0.338 76 S C 1.035 175.670 174.600 0.059 0.000 1.089 76 S CA 1.123 59.369 58.200 0.078 0.000 0.991 76 S CB -1.063 62.178 63.200 0.069 0.000 0.909 76 S HN 1.315 nan 8.310 nan 0.000 0.485 77 G N 0.015 108.849 108.800 0.056 0.000 2.608 77 G HA2 0.635 4.595 3.960 -0.000 0.000 0.291 77 G HA3 0.635 4.595 3.960 -0.000 0.000 0.291 77 G C -0.437 174.454 174.900 -0.014 0.000 1.425 77 G CA -0.504 44.611 45.100 0.025 0.000 0.787 77 G HN 0.571 nan 8.290 nan 0.000 0.484 78 M N 0.503 120.078 119.600 -0.042 0.000 2.207 78 M HA 0.531 5.011 4.480 -0.000 0.000 0.311 78 M C 0.841 177.089 176.300 -0.087 0.000 1.127 78 M CA -0.148 55.096 55.300 -0.093 0.000 1.181 78 M CB 0.635 33.186 32.600 -0.081 0.000 1.409 78 M HN 0.792 nan 8.290 nan 0.000 0.461 79 S N 1.214 116.804 115.700 -0.184 0.000 2.568 79 S HA 0.235 4.705 4.470 -0.000 0.000 0.282 79 S C 1.117 175.746 174.600 0.048 0.000 1.338 79 S CA -0.361 57.776 58.200 -0.104 0.000 1.045 79 S CB 0.697 63.771 63.200 -0.211 0.000 0.873 79 S HN 0.924 nan 8.310 nan 0.000 0.516 80 G N 1.517 110.406 108.800 0.148 0.000 2.432 80 G HA2 0.007 3.967 3.960 -0.000 0.000 0.219 80 G HA3 0.007 3.967 3.960 -0.000 0.000 0.219 80 G C 1.502 176.465 174.900 0.104 0.000 1.135 80 G CA 0.627 45.798 45.100 0.118 0.000 0.767 80 G HN 1.111 nan 8.290 nan 0.000 0.550 81 A N 0.384 123.275 122.820 0.118 0.000 1.902 81 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 81 A C 2.321 179.964 177.584 0.098 0.000 1.181 81 A CA 1.637 53.745 52.037 0.118 0.000 0.623 81 A CB -0.394 18.680 19.000 0.122 0.000 0.818 81 A HN 0.421 nan 8.150 nan 0.000 0.443 82 L N -0.310 120.944 121.223 0.051 0.000 2.005 82 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 82 L C 2.256 179.144 176.870 0.030 0.000 1.072 82 L CA 2.685 57.542 54.840 0.028 0.000 0.744 82 L CB -0.637 41.408 42.059 -0.023 0.000 0.895 82 L HN 0.296 nan 8.230 nan 0.000 0.433 83 K N 0.181 120.588 120.400 0.011 0.000 2.063 83 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 83 K C 2.054 178.651 176.600 -0.005 0.000 1.048 83 K CA 1.874 58.153 56.287 -0.012 0.000 0.928 83 K CB -0.702 31.789 32.500 -0.015 0.000 0.713 83 K HN 0.496 nan 8.250 nan 0.000 0.442 84 N N -0.095 118.633 118.700 0.048 0.000 2.069 84 N HA -0.141 4.598 4.740 -0.000 0.000 0.191 84 N C 1.483 177.095 175.510 0.169 0.000 1.031 84 N CA 1.905 55.003 53.050 0.080 0.000 0.852 84 N CB -0.456 38.126 38.487 0.157 0.000 1.018 84 N HN 0.270 nan 8.380 nan 0.000 0.423 85 A N 0.405 123.363 122.820 0.230 0.000 1.902 85 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 85 A C 2.296 180.040 177.584 0.266 0.000 1.181 85 A CA 1.155 53.387 52.037 0.325 0.000 0.623 85 A CB -0.818 18.303 19.000 0.200 0.000 0.818 85 A HN 0.393 nan 8.150 nan 0.000 0.443 86 L N -0.598 120.695 121.223 0.117 0.000 2.201 86 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 86 L C 1.571 178.423 176.870 -0.031 0.000 1.105 86 L CA 0.963 55.844 54.840 0.069 0.000 0.775 86 L CB -0.562 41.478 42.059 -0.032 0.000 0.913 86 L HN 0.249 nan 8.230 nan 0.000 0.440 87 D N -0.141 120.149 120.400 -0.184 0.000 2.309 87 D HA -0.137 4.503 4.640 -0.000 0.000 0.212 87 D C 1.883 177.732 176.300 -0.751 0.000 0.968 87 D CA 1.194 54.861 54.000 -0.554 0.000 0.882 87 D CB -0.035 40.296 40.800 -0.781 0.000 0.918 87 D HN 0.281 nan 8.370 nan 0.000 0.503 88 F N 0.048 119.869 119.950 -0.215 0.000 2.615 88 F HA 0.118 4.645 4.527 -0.000 0.000 0.297 88 F C 1.306 177.111 175.800 0.008 0.000 1.124 88 F CA 0.193 58.175 58.000 -0.030 0.000 1.451 88 F CB 0.244 39.311 39.000 0.112 0.000 1.103 88 F HN -0.168 nan 8.300 nan 0.000 0.569 89 L N -1.351 119.970 121.223 0.163 0.000 2.421 89 L HA 0.605 4.944 4.340 -0.000 0.000 0.267 89 L C 0.305 177.255 176.870 0.135 0.000 1.036 89 L CA -0.688 54.260 54.840 0.179 0.000 0.829 89 L CB 1.474 43.712 42.059 0.299 0.000 1.437 89 L HN -0.069 nan 8.230 nan 0.000 0.488 90 S N -2.319 113.492 115.700 0.184 0.000 2.724 90 S HA 0.150 4.620 4.470 -0.000 0.000 0.278 90 S C 0.383 175.111 174.600 0.213 0.000 1.190 90 S CA 0.017 58.306 58.200 0.148 0.000 0.860 90 S CB 0.872 64.120 63.200 0.079 0.000 1.206 90 S HN 0.622 nan 8.310 nan 0.000 0.507 91 S N -0.209 115.578 115.700 0.145 0.000 2.469 91 S HA -0.116 4.354 4.470 -0.000 0.000 0.238 91 S C 1.389 176.028 174.600 0.064 0.000 0.998 91 S CA 1.331 59.615 58.200 0.139 0.000 0.957 91 S CB -0.813 62.458 63.200 0.118 0.000 0.764 91 S HN 0.773 nan 8.310 nan 0.000 0.514 92 E N 0.841 121.067 120.200 0.044 0.000 2.209 92 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 92 E C 1.683 178.262 176.600 -0.035 0.000 0.993 92 E CA 1.206 57.607 56.400 0.001 0.000 0.819 92 E CB -0.026 29.681 29.700 0.011 0.000 0.745 92 E HN 0.643 nan 8.360 nan 0.000 0.477 93 Q N -1.601 118.165 119.800 -0.057 0.000 2.396 93 Q HA 0.141 4.481 4.340 -0.000 0.000 0.220 93 Q C 0.901 176.703 176.000 -0.330 0.000 0.900 93 Q CA 0.520 56.184 55.803 -0.231 0.000 0.925 93 Q CB 0.340 28.856 28.738 -0.370 0.000 1.065 93 Q HN 0.251 nan 8.270 nan 0.000 0.535 94 F N 0.301 120.243 119.950 -0.013 0.000 2.717 94 F HA 0.240 4.767 4.527 -0.000 0.000 0.297 94 F C 0.574 176.365 175.800 -0.015 0.000 1.113 94 F CA -0.532 57.464 58.000 -0.006 0.000 1.319 94 F CB 0.651 39.651 39.000 -0.000 0.000 1.097 94 F HN -0.227 nan 8.300 nan 0.000 0.595 95 K N 0.900 121.345 120.400 0.075 0.000 2.440 95 K HA -0.178 4.142 4.320 -0.000 0.000 0.275 95 K C -0.388 176.171 176.600 -0.069 0.000 1.082 95 K CA 0.447 56.645 56.287 -0.148 0.000 1.135 95 K CB -0.208 32.072 32.500 -0.366 0.000 0.864 95 K HN 0.221 nan 8.250 nan 0.000 0.479 96 Y N -0.199 120.131 120.300 0.050 0.000 4.881 96 Y HA -0.317 4.232 4.550 -0.000 0.000 0.241 96 Y C 0.151 176.097 175.900 0.076 0.000 0.985 96 Y CA 1.206 59.338 58.100 0.054 0.000 1.976 96 Y CB -1.932 36.519 38.460 -0.015 0.000 1.528 96 Y HN 0.636 nan 8.280 nan 0.000 0.581 97 K N 2.470 123.003 120.400 0.221 0.000 2.339 97 K HA 0.294 4.613 4.320 -0.000 0.000 0.286 97 K C -2.583 174.111 176.600 0.158 0.000 1.050 97 K CA -1.563 54.826 56.287 0.171 0.000 0.956 97 K CB 0.711 33.305 32.500 0.157 0.000 0.990 97 K HN -0.157 nan 8.250 nan 0.000 0.475 98 P HA -0.016 nan 4.420 nan 0.000 0.267 98 P C -1.292 176.032 177.300 0.039 0.000 1.209 98 P CA -0.217 62.930 63.100 0.078 0.000 0.763 98 P CB 0.828 32.586 31.700 0.096 0.000 0.816 99 V N 3.189 123.095 119.914 -0.012 0.000 2.638 99 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 99 V C -0.077 175.963 176.094 -0.090 0.000 1.052 99 V CA -0.897 61.389 62.300 -0.024 0.000 0.885 99 V CB 2.021 33.843 31.823 -0.001 0.000 0.999 99 V HN 0.557 nan 8.190 nan 0.000 0.424 100 A N 5.673 128.443 122.820 -0.083 0.000 2.288 100 A HA 0.871 5.191 4.320 -0.000 0.000 0.320 100 A C -0.783 176.751 177.584 -0.083 0.000 1.217 100 A CA -0.497 51.478 52.037 -0.104 0.000 0.840 100 A CB 0.649 19.587 19.000 -0.104 0.000 1.179 100 A HN 0.810 nan 8.150 nan 0.000 0.504 101 L N 2.816 123.986 121.223 -0.087 0.000 2.289 101 L HA 0.623 4.963 4.340 -0.000 0.000 0.285 101 L C -0.442 176.388 176.870 -0.066 0.000 1.049 101 L CA -0.385 54.410 54.840 -0.075 0.000 0.804 101 L CB 1.316 43.327 42.059 -0.079 0.000 1.195 101 L HN 0.713 nan 8.230 nan 0.000 0.428 102 L N 3.180 124.368 121.223 -0.058 0.000 2.436 102 L HA 0.833 5.173 4.340 -0.000 0.000 0.268 102 L C -1.008 175.832 176.870 -0.050 0.000 0.974 102 L CA -0.235 54.575 54.840 -0.050 0.000 0.826 102 L CB 1.882 43.917 42.059 -0.040 0.000 1.291 102 L HN 0.725 nan 8.230 nan 0.000 0.406 103 A N 4.469 127.262 122.820 -0.045 0.000 2.355 103 A HA 0.792 5.112 4.320 -0.000 0.000 0.317 103 A C -1.373 176.193 177.584 -0.030 0.000 1.094 103 A CA -0.514 51.494 52.037 -0.048 0.000 0.764 103 A CB 1.930 20.901 19.000 -0.048 0.000 1.230 103 A HN 0.414 nan 8.150 nan 0.000 0.448 104 V N 1.832 121.724 119.914 -0.035 0.000 2.347 104 V HA 0.674 4.793 4.120 -0.000 0.000 0.280 104 V C 0.500 176.592 176.094 -0.004 0.000 1.021 104 V CA -0.073 62.222 62.300 -0.008 0.000 0.847 104 V CB 0.869 32.689 31.823 -0.005 0.000 0.990 104 V HN 1.208 nan 8.190 nan 0.000 0.444 105 A N 3.340 126.172 122.820 0.020 0.000 2.354 105 A HA 0.770 5.090 4.320 -0.000 0.000 0.321 105 A C 1.087 178.691 177.584 0.033 0.000 1.125 105 A CA -0.087 51.965 52.037 0.026 0.000 0.799 105 A CB 1.558 20.572 19.000 0.023 0.000 1.293 105 A HN 0.969 nan 8.150 nan 0.000 0.452 106 G N -0.229 108.593 108.800 0.036 0.000 3.210 106 G HA2 0.517 4.476 3.960 -0.000 0.000 0.220 106 G HA3 0.517 4.476 3.960 -0.000 0.000 0.220 106 G C 0.907 175.817 174.900 0.015 0.000 1.200 106 G CA 0.953 46.070 45.100 0.028 0.000 0.834 106 G HN 2.202 nan 8.290 nan 0.000 0.524 107 G N -1.725 107.084 108.800 0.015 0.000 2.582 107 G HA2 0.391 4.351 3.960 -0.000 0.000 0.222 107 G HA3 0.391 4.351 3.960 -0.000 0.000 0.222 107 G C 0.833 175.739 174.900 0.010 0.000 1.311 107 G CA 0.225 45.328 45.100 0.005 0.000 0.915 107 G HN 2.028 nan 8.290 nan 0.000 0.528 108 G N -0.730 108.073 108.800 0.004 0.000 2.536 108 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.280 108 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.280 108 G C 0.439 175.345 174.900 0.011 0.000 1.152 108 G CA 1.236 46.340 45.100 0.007 0.000 0.970 108 G HN 1.693 nan 8.290 nan 0.000 0.549 109 D N 2.144 122.552 120.400 0.014 0.000 2.463 109 D HA 0.417 5.056 4.640 -0.000 0.000 0.224 109 D C 1.081 177.392 176.300 0.017 0.000 1.174 109 D CA 0.784 54.793 54.000 0.015 0.000 0.829 109 D CB 0.071 40.879 40.800 0.013 0.000 0.993 109 D HN 0.689 nan 8.370 nan 0.000 0.497 110 G N -0.777 108.035 108.800 0.020 0.000 2.448 110 G HA2 0.482 4.441 3.960 -0.000 0.000 0.285 110 G HA3 0.482 4.441 3.960 -0.000 0.000 0.285 110 G C 0.924 175.835 174.900 0.018 0.000 1.176 110 G CA 0.181 45.294 45.100 0.021 0.000 0.852 110 G HN 0.216 nan 8.290 nan 0.000 0.530 111 G N 0.275 109.081 108.800 0.011 0.000 3.131 111 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.198 111 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.198 111 G C 1.308 176.204 174.900 -0.008 0.000 1.435 111 G CA 0.322 45.423 45.100 0.002 0.000 1.016 111 G HN 0.503 nan 8.290 nan 0.000 0.499 112 I N 2.323 122.891 120.570 -0.004 0.000 2.286 112 I HA -0.105 4.064 4.170 -0.000 0.000 0.248 112 I C 2.444 178.554 176.117 -0.013 0.000 1.115 112 I CA 1.779 63.073 61.300 -0.010 0.000 1.392 112 I CB -1.108 36.888 38.000 -0.006 0.000 1.065 112 I HN 0.263 nan 8.210 nan 0.000 0.418 113 N N 1.213 119.910 118.700 -0.006 0.000 2.120 113 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 113 N C 1.932 177.434 175.510 -0.014 0.000 1.024 113 N CA 1.633 54.680 53.050 -0.005 0.000 0.852 113 N CB -0.162 38.331 38.487 0.010 0.000 1.003 113 N HN 0.360 nan 8.380 nan 0.000 0.424 114 A N 1.258 124.067 122.820 -0.019 0.000 1.898 114 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 114 A C 2.426 179.981 177.584 -0.048 0.000 1.181 114 A CA 0.830 52.844 52.037 -0.038 0.000 0.620 114 A CB -0.719 18.248 19.000 -0.054 0.000 0.819 114 A HN 0.202 nan 8.150 nan 0.000 0.442 115 L N -0.274 120.922 121.223 -0.044 0.000 2.012 115 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 115 L C 2.385 179.224 176.870 -0.052 0.000 1.073 115 L CA 1.453 56.263 54.840 -0.050 0.000 0.748 115 L CB -0.727 41.306 42.059 -0.044 0.000 0.891 115 L HN 0.374 nan 8.230 nan 0.000 0.431 116 N N 0.099 118.774 118.700 -0.042 0.000 2.120 116 N HA -0.228 4.512 4.740 -0.000 0.000 0.188 116 N C 1.565 177.045 175.510 -0.049 0.000 1.024 116 N CA 1.488 54.513 53.050 -0.042 0.000 0.852 116 N CB -0.682 37.786 38.487 -0.031 0.000 1.003 116 N HN 0.391 nan 8.380 nan 0.000 0.424 117 N N 0.354 119.027 118.700 -0.045 0.000 2.104 117 N HA -0.138 4.602 4.740 -0.000 0.000 0.190 117 N C 1.602 177.070 175.510 -0.070 0.000 1.024 117 N CA 1.107 54.127 53.050 -0.050 0.000 0.853 117 N CB 0.018 38.483 38.487 -0.038 0.000 1.008 117 N HN 0.184 nan 8.380 nan 0.000 0.424 118 M N 0.139 119.693 119.600 -0.077 0.000 2.132 118 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 118 M C 2.450 178.684 176.300 -0.110 0.000 1.065 118 M CA 1.109 56.350 55.300 -0.098 0.000 1.122 118 M CB -0.232 32.312 32.600 -0.093 0.000 1.365 118 M HN 0.136 nan 8.290 nan 0.000 0.411 119 R N 0.103 120.548 120.500 -0.092 0.000 2.081 119 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 119 R C 1.927 178.169 176.300 -0.096 0.000 1.131 119 R CA 1.947 57.992 56.100 -0.092 0.000 0.960 119 R CB -0.263 29.992 30.300 -0.074 0.000 0.856 119 R HN 0.270 nan 8.270 nan 0.000 0.436 120 T N 0.250 114.752 114.554 -0.086 0.000 2.746 120 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 120 T C 1.803 176.439 174.700 -0.107 0.000 1.039 120 T CA 1.432 63.480 62.100 -0.086 0.000 1.142 120 T CB -0.114 68.712 68.868 -0.069 0.000 0.866 120 T HN 0.038 nan 8.240 nan 0.000 0.444 121 V N 1.533 121.376 119.914 -0.119 0.000 2.358 121 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 121 V C 2.594 178.566 176.094 -0.202 0.000 1.047 121 V CA 1.250 63.461 62.300 -0.148 0.000 1.035 121 V CB -0.521 31.212 31.823 -0.149 0.000 0.658 121 V HN 0.414 nan 8.190 nan 0.000 0.452 122 M N 0.414 119.883 119.600 -0.217 0.000 2.086 122 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 122 M C 2.424 178.612 176.300 -0.187 0.000 1.067 122 M CA 2.076 57.211 55.300 -0.274 0.000 1.116 122 M CB -1.143 31.321 32.600 -0.226 0.000 1.348 122 M HN 0.528 nan 8.290 nan 0.000 0.407 123 R N -0.179 120.240 120.500 -0.136 0.000 2.148 123 R HA -0.001 4.338 4.340 -0.000 0.000 0.227 123 R C 2.072 178.281 176.300 -0.151 0.000 1.103 123 R CA 1.639 57.668 56.100 -0.118 0.000 0.983 123 R CB -1.240 28.995 30.300 -0.108 0.000 0.874 123 R HN 0.324 nan 8.270 nan 0.000 0.451 124 G N 1.001 109.714 108.800 -0.144 0.000 2.448 124 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 124 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 124 G C 1.226 176.063 174.900 -0.104 0.000 1.127 124 G CA 0.830 45.851 45.100 -0.132 0.000 0.766 124 G HN 0.336 nan 8.290 nan 0.000 0.552 125 V N -4.687 115.166 119.914 -0.102 0.000 3.342 125 V HA 0.464 4.584 4.120 -0.000 0.000 0.322 125 V C 0.893 177.058 176.094 0.118 0.000 1.370 125 V CA -0.594 61.700 62.300 -0.009 0.000 1.170 125 V CB -1.398 30.387 31.823 -0.063 0.000 1.101 125 V HN 0.438 nan 8.190 nan 0.000 0.442 126 Y N -0.317 119.935 120.300 -0.081 0.000 4.569 126 Y HA -0.282 4.268 4.550 -0.000 0.000 0.237 126 Y C 1.131 176.993 175.900 -0.063 0.000 1.090 126 Y CA -0.010 58.029 58.100 -0.102 0.000 2.052 126 Y CB -1.192 37.163 38.460 -0.176 0.000 1.621 126 Y HN 0.725 nan 8.280 nan 0.000 0.682 127 A N 1.023 123.928 122.820 0.141 0.000 2.351 127 A HA 0.389 4.709 4.320 -0.000 0.000 0.257 127 A C 0.294 177.962 177.584 0.141 0.000 1.087 127 A CA 0.181 52.306 52.037 0.146 0.000 0.798 127 A CB 0.299 19.330 19.000 0.051 0.000 1.033 127 A HN 0.442 nan 8.150 nan 0.000 0.488 128 N N 1.610 120.409 118.700 0.165 0.000 2.767 128 N HA 0.303 5.042 4.740 -0.000 0.000 0.238 128 N C -0.961 174.560 175.510 0.019 0.000 1.083 128 N CA -0.183 52.950 53.050 0.139 0.000 0.964 128 N CB 0.199 38.813 38.487 0.211 0.000 1.252 128 N HN 0.262 nan 8.380 nan 0.000 0.512 129 V N 5.356 125.252 119.914 -0.030 0.000 2.470 129 V HA 0.139 4.259 4.120 -0.000 0.000 0.276 129 V C 1.243 177.215 176.094 -0.204 0.000 1.040 129 V CA -0.726 61.510 62.300 -0.107 0.000 1.008 129 V CB -0.288 31.480 31.823 -0.092 0.000 0.990 129 V HN 0.514 nan 8.190 nan 0.000 0.477 130 I N 4.143 124.500 120.570 -0.356 0.000 2.836 130 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 130 I C -1.441 174.474 176.117 -0.336 0.000 1.174 130 I CA -1.371 59.550 61.300 -0.632 0.000 1.405 130 I CB 0.221 37.695 38.000 -0.877 0.000 1.385 130 I HN 0.341 nan 8.210 nan 0.000 0.594 131 P HA -0.172 nan 4.420 nan 0.000 0.214 131 P C -0.013 177.232 177.300 -0.092 0.000 1.163 131 P CA 1.304 64.341 63.100 -0.105 0.000 0.883 131 P CB 0.010 31.699 31.700 -0.018 0.000 0.788 132 K N 1.319 121.663 120.400 -0.093 0.000 2.436 132 K HA -0.003 4.316 4.320 -0.000 0.000 0.282 132 K C 0.126 176.677 176.600 -0.081 0.000 1.044 132 K CA 0.138 56.386 56.287 -0.066 0.000 1.028 132 K CB -0.052 32.422 32.500 -0.045 0.000 0.919 132 K HN 0.185 nan 8.250 nan 0.000 0.474 133 Q N 3.252 123.014 119.800 -0.063 0.000 2.451 133 Q HA 0.575 4.915 4.340 -0.000 0.000 0.281 133 Q C -1.608 174.359 176.000 -0.054 0.000 1.099 133 Q CA -1.286 54.479 55.803 -0.064 0.000 0.806 133 Q CB 1.626 30.328 28.738 -0.060 0.000 1.419 133 Q HN 0.408 nan 8.270 nan 0.000 0.427 134 L N 1.210 122.399 121.223 -0.056 0.000 2.410 134 L HA 0.544 4.884 4.340 -0.000 0.000 0.270 134 L C -1.504 175.333 176.870 -0.054 0.000 0.983 134 L CA -0.688 54.115 54.840 -0.061 0.000 0.822 134 L CB 2.547 44.565 42.059 -0.069 0.000 1.285 134 L HN 0.672 nan 8.230 nan 0.000 0.409 135 V N 5.673 125.557 119.914 -0.050 0.000 2.357 135 V HA 0.448 4.568 4.120 -0.000 0.000 0.284 135 V C -0.178 175.913 176.094 -0.006 0.000 1.018 135 V CA -0.574 61.715 62.300 -0.019 0.000 0.841 135 V CB 1.470 33.297 31.823 0.008 0.000 0.991 135 V HN 0.502 nan 8.190 nan 0.000 0.437 136 L N 5.621 126.858 121.223 0.023 0.000 2.275 136 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 136 L C 0.147 177.133 176.870 0.194 0.000 1.046 136 L CA -0.450 54.460 54.840 0.116 0.000 0.805 136 L CB 1.233 43.320 42.059 0.046 0.000 1.193 136 L HN 0.560 nan 8.230 nan 0.000 0.426 137 K N 3.190 123.802 120.400 0.353 0.000 2.280 137 K HA 0.416 4.736 4.320 -0.000 0.000 0.234 137 K C -1.742 174.855 176.600 -0.005 0.000 1.028 137 K CA -1.709 54.633 56.287 0.091 0.000 0.882 137 K CB 1.456 33.964 32.500 0.013 0.000 1.194 137 K HN 0.106 nan 8.250 nan 0.000 0.458 138 P HA -0.239 nan 4.420 nan 0.000 0.218 138 P C 1.285 178.533 177.300 -0.087 0.000 1.154 138 P CA 0.965 64.040 63.100 -0.042 0.000 0.872 138 P CB 0.184 31.860 31.700 -0.039 0.000 0.790 139 V N -1.179 118.621 119.914 -0.189 0.000 2.913 139 V HA -0.225 3.894 4.120 -0.000 0.000 0.260 139 V C 1.619 177.577 176.094 -0.227 0.000 1.098 139 V CA 1.937 64.096 62.300 -0.234 0.000 1.121 139 V CB -1.169 30.468 31.823 -0.310 0.000 0.714 139 V HN 0.257 nan 8.190 nan 0.000 0.487 140 H N -1.481 117.573 119.070 -0.027 0.000 2.563 140 H HA 0.325 4.881 4.556 -0.000 0.000 0.264 140 H C -0.066 175.228 175.328 -0.056 0.000 0.957 140 H CA -0.248 55.776 56.048 -0.040 0.000 1.173 140 H CB 0.506 30.247 29.762 -0.035 0.000 1.420 140 H HN 0.348 nan 8.280 nan 0.000 0.551 141 I N 1.070 121.665 120.570 0.042 0.000 2.378 141 I HA 0.056 4.226 4.170 -0.000 0.000 0.291 141 I C -0.466 175.644 176.117 -0.011 0.000 0.992 141 I CA -0.849 60.455 61.300 0.007 0.000 1.154 141 I CB 1.616 39.626 38.000 0.016 0.000 1.315 141 I HN 0.014 nan 8.210 nan 0.000 0.448 142 D N 6.088 126.475 120.400 -0.022 0.000 2.479 142 D HA 0.191 4.831 4.640 -0.000 0.000 0.218 142 D C 0.881 177.177 176.300 -0.006 0.000 1.131 142 D CA -0.040 53.949 54.000 -0.018 0.000 0.916 142 D CB 1.059 41.844 40.800 -0.026 0.000 1.022 142 D HN 0.264 nan 8.370 nan 0.000 0.515 143 V N 3.656 123.569 119.914 -0.001 0.000 2.307 143 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 143 V C 1.926 178.025 176.094 0.009 0.000 1.045 143 V CA 1.528 63.833 62.300 0.009 0.000 1.024 143 V CB -0.349 31.479 31.823 0.008 0.000 0.651 143 V HN 0.435 nan 8.190 nan 0.000 0.449 144 E N 0.702 120.903 120.200 0.002 0.000 2.267 144 E HA -0.142 4.208 4.350 -0.000 0.000 0.197 144 E C 1.510 178.114 176.600 0.006 0.000 0.998 144 E CA 1.057 57.458 56.400 0.002 0.000 0.830 144 E CB -0.225 29.474 29.700 -0.002 0.000 0.751 144 E HN 0.552 nan 8.360 nan 0.000 0.491 145 N N -0.681 118.023 118.700 0.006 0.000 2.187 145 N HA 0.243 4.983 4.740 -0.000 0.000 0.212 145 N C -0.447 175.073 175.510 0.016 0.000 1.152 145 N CA 0.629 53.684 53.050 0.009 0.000 0.872 145 N CB 1.159 39.649 38.487 0.004 0.000 1.025 145 N HN 0.075 nan 8.380 nan 0.000 0.514 146 A N 0.211 123.043 122.820 0.020 0.000 2.610 146 A HA -0.171 4.148 4.320 -0.000 0.000 0.299 146 A C 0.145 177.747 177.584 0.030 0.000 1.487 146 A CA 1.300 53.356 52.037 0.032 0.000 0.743 146 A CB -1.992 17.033 19.000 0.042 0.000 1.070 146 A HN 0.231 nan 8.150 nan 0.000 0.439 147 T N -2.051 112.507 114.554 0.007 0.000 2.749 147 T HA 0.544 4.894 4.350 -0.000 0.000 0.310 147 T C 0.140 174.786 174.700 -0.090 0.000 1.496 147 T CA -0.017 62.071 62.100 -0.020 0.000 1.006 147 T CB 1.370 70.237 68.868 -0.002 0.000 1.457 147 T HN 1.769 nan 8.240 nan 0.000 0.497 148 V N 0.714 120.489 119.914 -0.231 0.000 2.881 148 V HA 0.852 4.972 4.120 -0.000 0.000 0.303 148 V C 0.613 176.585 176.094 -0.203 0.000 1.070 148 V CA -0.609 61.532 62.300 -0.264 0.000 1.074 148 V CB 0.212 31.738 31.823 -0.494 0.000 1.012 148 V HN 1.107 nan 8.190 nan 0.000 0.482 149 A N 2.469 125.226 122.820 -0.105 0.000 2.386 149 A HA 0.366 4.686 4.320 -0.000 0.000 0.248 149 A C 1.146 178.692 177.584 -0.064 0.000 1.082 149 A CA -0.263 51.740 52.037 -0.057 0.000 0.789 149 A CB 0.108 19.106 19.000 -0.004 0.000 1.025 149 A HN 0.977 nan 8.150 nan 0.000 0.490 150 E N 1.197 121.376 120.200 -0.035 0.000 2.204 150 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 150 E C 1.358 177.959 176.600 0.001 0.000 0.990 150 E CA 1.567 57.955 56.400 -0.020 0.000 0.821 150 E CB -0.245 29.453 29.700 -0.004 0.000 0.750 150 E HN 0.857 nan 8.360 nan 0.000 0.477 151 N N 0.629 119.344 118.700 0.024 0.000 2.520 151 N HA -0.128 4.611 4.740 -0.000 0.000 0.185 151 N C 1.434 176.972 175.510 0.047 0.000 1.068 151 N CA 0.583 53.665 53.050 0.054 0.000 0.911 151 N CB -0.134 38.408 38.487 0.093 0.000 0.961 151 N HN 0.143 nan 8.380 nan 0.000 0.446 152 I N -0.692 119.884 120.570 0.009 0.000 4.139 152 I HA 0.195 4.365 4.170 -0.000 0.000 0.335 152 I C 1.446 177.536 176.117 -0.044 0.000 1.327 152 I CA -0.033 61.225 61.300 -0.070 0.000 1.112 152 I CB 0.145 38.061 38.000 -0.141 0.000 1.058 152 I HN -0.083 nan 8.210 nan 0.000 0.396 153 K N 0.308 120.696 120.400 -0.019 0.000 2.103 153 K HA -0.229 4.090 4.320 -0.000 0.000 0.207 153 K C 1.838 178.496 176.600 0.095 0.000 1.048 153 K CA 1.610 57.929 56.287 0.054 0.000 0.930 153 K CB -0.005 32.535 32.500 0.067 0.000 0.716 153 K HN 0.192 nan 8.250 nan 0.000 0.444 154 E N 0.901 121.134 120.200 0.054 0.000 2.072 154 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 154 E C 1.795 178.421 176.600 0.044 0.000 0.985 154 E CA 1.532 57.965 56.400 0.054 0.000 0.801 154 E CB -0.030 29.691 29.700 0.035 0.000 0.750 154 E HN 0.071 nan 8.360 nan 0.000 0.452 155 S N -0.031 115.676 115.700 0.013 0.000 2.368 155 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 155 S C 1.966 176.571 174.600 0.009 0.000 1.030 155 S CA 1.225 59.419 58.200 -0.010 0.000 0.999 155 S CB -0.302 62.859 63.200 -0.066 0.000 0.844 155 S HN 0.302 nan 8.310 nan 0.000 0.459 156 I N 1.480 122.075 120.570 0.042 0.000 2.226 156 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 156 I C 2.571 178.746 176.117 0.097 0.000 1.100 156 I CA 1.146 62.495 61.300 0.082 0.000 1.374 156 I CB -0.307 37.809 38.000 0.193 0.000 1.057 156 I HN 0.272 nan 8.210 nan 0.000 0.413 157 K N 1.456 121.947 120.400 0.152 0.000 2.057 157 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 157 K C 1.876 178.529 176.600 0.088 0.000 1.049 157 K CA 1.718 58.116 56.287 0.185 0.000 0.931 157 K CB -0.029 32.581 32.500 0.183 0.000 0.714 157 K HN 0.356 nan 8.250 nan 0.000 0.440 158 E N 0.629 120.863 120.200 0.056 0.000 2.110 158 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 158 E C 2.040 178.645 176.600 0.008 0.000 0.988 158 E CA 1.008 57.428 56.400 0.033 0.000 0.804 158 E CB -0.113 29.603 29.700 0.026 0.000 0.745 158 E HN 0.200 nan 8.360 nan 0.000 0.458 159 L N 0.732 121.947 121.223 -0.013 0.000 1.994 159 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 159 L C 2.238 179.061 176.870 -0.079 0.000 1.071 159 L CA 1.465 56.278 54.840 -0.045 0.000 0.745 159 L CB -0.347 41.681 42.059 -0.052 0.000 0.892 159 L HN -0.054 nan 8.230 nan 0.000 0.431 160 V N -0.278 119.554 119.914 -0.136 0.000 2.343 160 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 160 V C 2.499 178.502 176.094 -0.152 0.000 1.051 160 V CA 2.030 64.174 62.300 -0.260 0.000 1.036 160 V CB -0.725 30.696 31.823 -0.670 0.000 0.654 160 V HN 0.506 nan 8.190 nan 0.000 0.451 161 E N -0.144 120.019 120.200 -0.062 0.000 2.106 161 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 161 E C 2.268 178.895 176.600 0.044 0.000 0.984 161 E CA 1.304 57.710 56.400 0.010 0.000 0.806 161 E CB -0.075 29.654 29.700 0.047 0.000 0.750 161 E HN 0.730 nan 8.360 nan 0.000 0.458 162 E N 0.821 121.055 120.200 0.056 0.000 2.106 162 E HA -0.207 4.142 4.350 -0.000 0.000 0.192 162 E C 2.141 178.863 176.600 0.204 0.000 0.984 162 E CA 0.562 57.049 56.400 0.144 0.000 0.806 162 E CB 0.026 29.796 29.700 0.116 0.000 0.750 162 E HN 0.097 nan 8.360 nan 0.000 0.458 163 L N 0.801 122.056 121.223 0.053 0.000 2.012 163 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 163 L C 2.247 179.172 176.870 0.093 0.000 1.073 163 L CA 2.000 56.858 54.840 0.029 0.000 0.748 163 L CB -0.680 41.344 42.059 -0.058 0.000 0.891 163 L HN 0.039 nan 8.230 nan 0.000 0.431 164 S N -0.699 115.030 115.700 0.048 0.000 2.382 164 S HA -0.241 4.229 4.470 -0.000 0.000 0.228 164 S C 1.942 176.588 174.600 0.076 0.000 1.027 164 S CA 1.736 59.965 58.200 0.047 0.000 0.991 164 S CB -0.436 62.778 63.200 0.023 0.000 0.823 164 S HN 0.564 nan 8.310 nan 0.000 0.469 165 M N 0.264 119.925 119.600 0.100 0.000 2.065 165 M HA -0.140 4.339 4.480 -0.000 0.000 0.259 165 M C 1.563 177.882 176.300 0.032 0.000 1.069 165 M CA 1.771 57.103 55.300 0.053 0.000 1.110 165 M CB -0.287 32.338 32.600 0.043 0.000 1.328 165 M HN 0.273 nan 8.290 nan 0.000 0.405 166 F N 0.400 120.345 119.950 -0.009 0.000 2.216 166 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 166 F C 2.575 178.373 175.800 -0.004 0.000 1.085 166 F CA 1.487 59.485 58.000 -0.004 0.000 1.326 166 F CB -0.874 38.127 39.000 0.001 0.000 1.027 166 F HN 0.261 nan 8.300 nan 0.000 0.497 167 A N -0.105 122.817 122.820 0.171 0.000 1.897 167 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 167 A C 2.202 179.813 177.584 0.045 0.000 1.181 167 A CA 1.432 53.525 52.037 0.093 0.000 0.620 167 A CB -0.478 18.563 19.000 0.067 0.000 0.821 167 A HN 0.321 nan 8.150 nan 0.000 0.443 168 K N 0.127 120.542 120.400 0.026 0.000 2.097 168 K HA 0.125 4.445 4.320 -0.000 0.000 0.205 168 K C 1.319 177.906 176.600 -0.021 0.000 1.050 168 K CA 0.607 56.894 56.287 -0.000 0.000 0.938 168 K CB -0.415 32.081 32.500 -0.006 0.000 0.718 168 K HN 0.482 nan 8.250 nan 0.000 0.442 169 A N 0.000 122.794 122.820 -0.044 0.000 2.254 169 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 169 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 169 A CB 0.000 18.914 19.000 -0.144 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486