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 3ooo_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXSKLNRIRH HLHSVQAELA VFSDPVTVNY LTGFFCDPHE RQXFLFVYED DATA SEQUENCE RDPILFVPAL EVSRAKQSVP FPVFGYIDSE NPWQKIASNL PSFSVSKVLA DATA SEQUENCE EFDNLNVTKF QGLQTVFDGH FENLTPYIQN XR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.593 177.584 0.015 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 0 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 K N 1.463 121.842 120.400 -0.034 0.000 2.026 3 K HA 0.162 4.482 4.320 0.001 0.000 0.208 3 K C 1.892 178.480 176.600 -0.020 0.000 1.048 3 K CA 1.727 57.982 56.287 -0.053 0.000 0.929 3 K CB -0.303 32.087 32.500 -0.183 0.000 0.713 3 K HN 0.384 nan 8.250 nan 0.000 0.439 4 L N 1.281 122.484 121.223 -0.034 0.000 2.093 4 L HA -0.174 4.167 4.340 0.001 0.000 0.208 4 L C 1.962 178.839 176.870 0.011 0.000 1.085 4 L CA 0.825 55.648 54.840 -0.030 0.000 0.755 4 L CB -0.443 41.580 42.059 -0.059 0.000 0.904 4 L HN 0.230 nan 8.230 nan 0.000 0.435 5 N N 0.255 118.980 118.700 0.042 0.000 2.120 5 N HA -0.166 4.574 4.740 0.001 0.000 0.188 5 N C 1.919 177.533 175.510 0.174 0.000 1.024 5 N CA 1.215 54.314 53.050 0.082 0.000 0.852 5 N CB -0.229 38.340 38.487 0.137 0.000 1.003 5 N HN 0.285 nan 8.380 nan 0.000 0.424 6 R N 0.521 121.136 120.500 0.191 0.000 2.081 6 R HA 0.030 4.370 4.340 0.001 0.000 0.235 6 R C 2.297 178.774 176.300 0.295 0.000 1.131 6 R CA 0.865 57.125 56.100 0.265 0.000 0.960 6 R CB -0.304 30.141 30.300 0.242 0.000 0.856 6 R HN 0.242 nan 8.270 nan 0.000 0.436 7 I N 0.138 120.836 120.570 0.215 0.000 2.226 7 I HA -0.315 3.856 4.170 0.001 0.000 0.245 7 I C 2.744 178.945 176.117 0.140 0.000 1.100 7 I CA 1.248 62.696 61.300 0.246 0.000 1.374 7 I CB -0.293 37.831 38.000 0.208 0.000 1.057 7 I HN 0.173 nan 8.210 nan 0.000 0.413 8 R N 0.236 120.739 120.500 0.004 0.000 2.083 8 R HA -0.212 4.128 4.340 0.001 0.000 0.237 8 R C 2.488 178.512 176.300 -0.460 0.000 1.137 8 R CA 1.682 57.668 56.100 -0.191 0.000 0.951 8 R CB -0.309 29.859 30.300 -0.220 0.000 0.851 8 R HN 0.420 nan 8.270 nan 0.000 0.434 9 H N -1.259 117.691 119.070 -0.199 0.000 2.389 9 H HA -0.133 4.424 4.556 0.001 0.000 0.299 9 H C 1.991 177.190 175.328 -0.215 0.000 1.081 9 H CA 1.758 57.654 56.048 -0.254 0.000 1.345 9 H CB -0.373 29.400 29.762 0.019 0.000 1.393 9 H HN 0.465 nan 8.280 nan 0.000 0.520 10 H N 1.101 120.143 119.070 -0.047 0.000 2.387 10 H HA -0.047 4.510 4.556 0.001 0.000 0.299 10 H C 2.284 177.562 175.328 -0.083 0.000 1.090 10 H CA 0.950 56.954 56.048 -0.072 0.000 1.332 10 H CB -0.380 29.413 29.762 0.052 0.000 1.386 10 H HN 0.162 nan 8.280 nan 0.000 0.516 11 L N -0.499 120.568 121.223 -0.259 0.000 2.127 11 L HA -0.231 4.110 4.340 0.001 0.000 0.211 11 L C 2.200 178.954 176.870 -0.193 0.000 1.089 11 L CA 1.733 56.407 54.840 -0.276 0.000 0.757 11 L CB -0.592 41.352 42.059 -0.192 0.000 0.899 11 L HN 0.546 nan 8.230 nan 0.000 0.434 12 H N -1.191 117.831 119.070 -0.081 0.000 2.421 12 H HA -0.131 4.426 4.556 0.001 0.000 0.298 12 H C 2.541 177.817 175.328 -0.088 0.000 1.087 12 H CA 1.228 57.243 56.048 -0.055 0.000 1.330 12 H CB 0.050 29.817 29.762 0.007 0.000 1.388 12 H HN 0.414 nan 8.280 nan 0.000 0.526 13 S N 0.770 116.440 115.700 -0.050 0.000 2.446 13 S HA -0.071 4.399 4.470 0.001 0.000 0.225 13 S C 1.998 176.513 174.600 -0.142 0.000 1.016 13 S CA 0.765 58.913 58.200 -0.086 0.000 0.943 13 S CB -0.318 62.830 63.200 -0.086 0.000 0.786 13 S HN 0.323 nan 8.310 nan 0.000 0.508 14 V N -2.729 117.028 119.914 -0.262 0.000 3.621 14 V HA 0.441 4.561 4.120 0.001 0.000 0.285 14 V C 0.700 176.722 176.094 -0.120 0.000 1.346 14 V CA 0.304 62.486 62.300 -0.197 0.000 1.104 14 V CB -0.855 30.807 31.823 -0.269 0.000 0.913 14 V HN 0.327 nan 8.190 nan 0.000 0.432 15 Q N -0.981 118.762 119.800 -0.096 0.000 2.360 15 Q HA -0.139 4.201 4.340 0.001 0.000 0.192 15 Q C 0.507 176.473 176.000 -0.057 0.000 0.615 15 Q CA 1.175 56.949 55.803 -0.050 0.000 1.355 15 Q CB -2.262 26.454 28.738 -0.036 0.000 1.324 15 Q HN 1.158 nan 8.270 nan 0.000 0.885 16 A N 0.314 123.077 122.820 -0.096 0.000 2.354 16 A HA 0.489 4.810 4.320 0.001 0.000 0.269 16 A C 0.794 178.324 177.584 -0.090 0.000 1.109 16 A CA -0.015 51.956 52.037 -0.111 0.000 0.800 16 A CB 0.508 19.416 19.000 -0.153 0.000 1.045 16 A HN 0.214 nan 8.150 nan 0.000 0.489 17 E N 0.098 120.244 120.200 -0.090 0.000 2.385 17 E HA 0.243 4.594 4.350 0.001 0.000 0.194 17 E C -0.312 176.242 176.600 -0.076 0.000 1.013 17 E CA 0.392 56.770 56.400 -0.036 0.000 0.866 17 E CB 0.238 29.938 29.700 -0.000 0.000 0.832 17 E HN 0.470 nan 8.360 nan 0.000 0.500 18 L N -0.647 120.455 121.223 -0.203 0.000 2.545 18 L HA 0.664 5.004 4.340 0.001 0.000 0.258 18 L C -1.928 174.740 176.870 -0.336 0.000 0.942 18 L CA -0.867 53.776 54.840 -0.328 0.000 0.855 18 L CB 1.872 43.622 42.059 -0.516 0.000 1.374 18 L HN -0.149 nan 8.230 nan 0.000 0.411 19 A N 3.837 126.473 122.820 -0.306 0.000 2.342 19 A HA 0.848 5.168 4.320 0.001 0.000 0.323 19 A C -1.494 175.826 177.584 -0.441 0.000 1.125 19 A CA -0.561 51.236 52.037 -0.400 0.000 0.785 19 A CB 1.751 20.530 19.000 -0.368 0.000 1.221 19 A HN 0.568 nan 8.150 nan 0.000 0.463 20 V N 2.823 122.430 119.914 -0.512 0.000 2.350 20 V HA 0.425 4.546 4.120 0.001 0.000 0.285 20 V C -1.104 174.751 176.094 -0.399 0.000 1.014 20 V CA -0.209 61.873 62.300 -0.363 0.000 0.831 20 V CB 0.532 32.237 31.823 -0.197 0.000 1.000 20 V HN 0.704 nan 8.190 nan 0.000 0.433 21 F N 2.799 122.744 119.950 -0.009 0.000 2.404 21 F HA 0.519 5.046 4.527 0.001 0.000 0.339 21 F C 1.229 177.089 175.800 0.100 0.000 1.105 21 F CA -0.138 57.893 58.000 0.051 0.000 1.087 21 F CB 2.201 41.221 39.000 0.034 0.000 1.143 21 F HN 0.559 nan 8.300 nan 0.000 0.491 22 S N -1.179 114.683 115.700 0.269 0.000 2.653 22 S HA 0.061 4.531 4.470 0.001 0.000 0.259 22 S C -0.088 174.539 174.600 0.046 0.000 1.076 22 S CA -0.396 57.891 58.200 0.144 0.000 1.051 22 S CB -0.102 63.231 63.200 0.222 0.000 0.994 22 S HN 0.559 nan 8.310 nan 0.000 0.552 23 D N 3.833 124.289 120.400 0.092 0.000 2.371 23 D HA 0.279 4.920 4.640 0.001 0.000 0.256 23 D C -1.732 174.549 176.300 -0.031 0.000 1.193 23 D CA -1.715 52.302 54.000 0.029 0.000 0.881 23 D CB 1.572 42.414 40.800 0.070 0.000 1.143 23 D HN 0.007 nan 8.370 nan 0.000 0.473 24 P HA -0.165 nan 4.420 nan 0.000 0.216 24 P C 1.545 178.752 177.300 -0.155 0.000 1.150 24 P CA 0.596 63.481 63.100 -0.358 0.000 0.843 24 P CB 0.358 31.661 31.700 -0.662 0.000 0.787 25 V N -0.710 119.230 119.914 0.042 0.000 2.358 25 V HA -0.224 3.897 4.120 0.001 0.000 0.246 25 V C 2.298 178.463 176.094 0.118 0.000 1.047 25 V CA 2.520 64.912 62.300 0.154 0.000 1.035 25 V CB -1.788 30.105 31.823 0.116 0.000 0.658 25 V HN 0.188 nan 8.190 nan 0.000 0.452 26 T N 0.088 114.688 114.554 0.077 0.000 2.708 26 T HA -0.158 4.193 4.350 0.001 0.000 0.266 26 T C 1.980 176.722 174.700 0.070 0.000 1.037 26 T CA 1.648 63.796 62.100 0.080 0.000 1.146 26 T CB -0.279 68.651 68.868 0.104 0.000 0.865 26 T HN 0.265 nan 8.240 nan 0.000 0.435 27 V N 2.383 122.329 119.914 0.054 0.000 2.332 27 V HA -0.196 3.925 4.120 0.001 0.000 0.248 27 V C 2.488 178.640 176.094 0.097 0.000 1.055 27 V CA 1.881 64.216 62.300 0.060 0.000 1.038 27 V CB -0.774 31.098 31.823 0.081 0.000 0.651 27 V HN 0.467 nan 8.190 nan 0.000 0.450 28 N N -0.362 118.405 118.700 0.110 0.000 2.120 28 N HA -0.236 4.505 4.740 0.001 0.000 0.188 28 N C 1.809 177.406 175.510 0.145 0.000 1.024 28 N CA 1.727 54.872 53.050 0.158 0.000 0.852 28 N CB -0.417 38.232 38.487 0.270 0.000 1.003 28 N HN 0.590 nan 8.380 nan 0.000 0.424 29 Y N 0.670 120.986 120.300 0.025 0.000 2.207 29 Y HA -0.068 4.482 4.550 0.001 0.000 0.287 29 Y C 1.711 177.594 175.900 -0.028 0.000 1.156 29 Y CA 1.555 59.650 58.100 -0.009 0.000 1.182 29 Y CB -0.224 38.215 38.460 -0.035 0.000 0.979 29 Y HN 0.121 nan 8.280 nan 0.000 0.521 30 L N -0.738 120.419 121.223 -0.109 0.000 2.341 30 L HA -0.028 4.313 4.340 0.001 0.000 0.214 30 L C 1.967 178.790 176.870 -0.079 0.000 1.115 30 L CA 1.550 56.266 54.840 -0.207 0.000 0.820 30 L CB -0.338 41.595 42.059 -0.210 0.000 0.944 30 L HN 0.442 nan 8.230 nan 0.000 0.452 31 T N -6.572 107.995 114.554 0.022 0.000 2.992 31 T HA 0.260 4.611 4.350 0.001 0.000 0.255 31 T C 1.386 176.145 174.700 0.097 0.000 0.938 31 T CA 0.557 62.723 62.100 0.111 0.000 0.895 31 T CB 1.032 70.034 68.868 0.224 0.000 1.221 31 T HN 0.244 nan 8.240 nan 0.000 0.512 32 G N 1.509 110.365 108.800 0.093 0.000 2.179 32 G HA2 -0.222 3.739 3.960 0.001 0.000 0.260 32 G HA3 -0.222 3.739 3.960 0.001 0.000 0.260 32 G C -0.176 174.827 174.900 0.173 0.000 0.977 32 G CA 0.158 45.318 45.100 0.101 0.000 0.641 32 G HN 0.769 nan 8.290 nan 0.000 0.533 33 F N 1.312 121.291 119.950 0.048 0.000 2.385 33 F HA 0.727 5.255 4.527 0.001 0.000 0.360 33 F C -0.343 175.512 175.800 0.091 0.000 1.122 33 F CA -2.340 55.692 58.000 0.053 0.000 1.090 33 F CB 0.593 39.598 39.000 0.009 0.000 1.150 33 F HN 0.056 nan 8.300 nan 0.000 0.472 34 F N 7.443 127.041 119.950 -0.588 0.000 2.411 34 F HA 0.571 5.099 4.527 0.000 0.000 0.352 34 F C -1.025 174.298 175.800 -0.796 0.000 1.123 34 F CA -0.653 57.034 58.000 -0.521 0.000 1.044 34 F CB 0.840 39.683 39.000 -0.262 0.000 1.135 34 F HN 0.644 nan 8.300 nan 0.000 0.461 35 C N 6.714 125.312 119.300 -1.170 0.000 2.642 35 C HA 0.391 4.852 4.460 0.001 0.000 0.344 35 C C -1.518 173.013 174.990 -0.765 0.000 1.110 35 C CA -0.668 57.895 59.018 -0.758 0.000 1.298 35 C CB 0.740 28.189 27.740 -0.485 0.000 1.827 35 C HN 0.841 nan 8.230 nan 0.000 0.467 36 D N 6.354 126.457 120.400 -0.495 0.000 2.454 36 D HA 0.405 5.046 4.640 0.001 0.000 0.225 36 D C -1.217 175.020 176.300 -0.105 0.000 1.081 36 D CA -1.621 52.180 54.000 -0.332 0.000 0.864 36 D CB 1.709 42.373 40.800 -0.227 0.000 1.040 36 D HN 0.546 nan 8.370 nan 0.000 0.517 37 P HA -0.028 nan 4.420 nan 0.000 0.245 37 P C 0.474 177.824 177.300 0.084 0.000 1.206 37 P CA 0.256 63.337 63.100 -0.031 0.000 0.781 37 P CB 0.440 32.078 31.700 -0.102 0.000 0.994 38 H N 0.251 119.285 119.070 -0.060 0.000 1.452 38 H HA -0.258 4.300 4.556 0.003 0.000 0.090 38 H C 1.385 176.709 175.328 -0.006 0.000 0.670 38 H CA 2.143 58.177 56.048 -0.024 0.000 1.901 38 H CB -1.647 28.107 29.762 -0.012 0.000 2.257 38 H HN 0.194 nan 8.280 nan 0.000 0.961 39 E N 2.453 122.751 120.200 0.163 0.000 2.208 39 E HA -0.032 4.319 4.350 0.001 0.000 0.193 39 E C 0.852 177.512 176.600 0.101 0.000 0.988 39 E CA 0.295 56.764 56.400 0.114 0.000 0.828 39 E CB 0.254 30.017 29.700 0.104 0.000 0.763 39 E HN 0.217 nan 8.360 nan 0.000 0.478 40 R N 0.697 121.245 120.500 0.081 0.000 2.738 40 R HA 0.107 4.448 4.340 0.001 0.000 0.275 40 R C 0.364 176.676 176.300 0.021 0.000 1.121 40 R CA -0.306 55.851 56.100 0.095 0.000 1.207 40 R CB 0.444 30.767 30.300 0.039 0.000 1.141 40 R HN 0.096 nan 8.270 nan 0.000 0.571 44 L N 3.704 124.940 121.223 0.021 0.000 2.280 44 L HA 0.676 5.017 4.340 0.001 0.000 0.287 44 L C -1.462 175.383 176.870 -0.042 0.000 1.023 44 L CA -0.284 54.611 54.840 0.092 0.000 0.819 44 L CB 0.205 42.398 42.059 0.222 0.000 1.212 44 L HN 0.379 nan 8.230 nan 0.000 0.420 45 F N 5.207 125.283 119.950 0.210 0.000 2.391 45 F HA 0.440 4.967 4.527 0.001 0.000 0.359 45 F C 0.157 175.913 175.800 -0.073 0.000 1.122 45 F CA -0.580 57.426 58.000 0.010 0.000 1.120 45 F CB 1.271 40.272 39.000 0.000 0.000 1.142 45 F HN 0.091 nan 8.300 nan 0.000 0.483 46 V N 5.235 125.163 119.914 0.023 0.000 2.293 46 V HA 0.248 4.369 4.120 0.001 0.000 0.275 46 V C -0.375 175.666 176.094 -0.089 0.000 1.021 46 V CA -0.987 61.323 62.300 0.016 0.000 0.815 46 V CB -0.141 31.775 31.823 0.155 0.000 1.025 46 V HN 0.507 nan 8.190 nan 0.000 0.448 47 Y N 2.538 122.839 120.300 0.002 0.000 2.300 47 Y HA 0.159 4.710 4.550 0.002 0.000 0.328 47 Y C 1.787 177.657 175.900 -0.050 0.000 1.270 47 Y CA -0.359 57.722 58.100 -0.032 0.000 1.352 47 Y CB 0.949 39.387 38.460 -0.037 0.000 1.286 47 Y HN 0.749 nan 8.280 nan 0.000 0.536 48 E N -0.391 119.899 120.200 0.151 0.000 2.274 48 E HA -0.149 4.202 4.350 0.001 0.000 0.194 48 E C -0.093 176.606 176.600 0.165 0.000 0.996 48 E CA 1.500 57.952 56.400 0.086 0.000 0.840 48 E CB -0.046 29.746 29.700 0.154 0.000 0.772 48 E HN 0.762 nan 8.360 nan 0.000 0.491 49 D N 0.264 120.736 120.400 0.121 0.000 2.556 49 D HA 0.094 4.735 4.640 0.001 0.000 0.237 49 D C 0.421 176.723 176.300 0.005 0.000 1.296 49 D CA -0.417 53.619 54.000 0.060 0.000 0.807 49 D CB 0.105 40.917 40.800 0.020 0.000 1.084 49 D HN 0.274 nan 8.370 nan 0.000 0.510 50 R N -1.191 119.319 120.500 0.017 0.000 2.756 50 R HA 0.358 4.699 4.340 0.001 0.000 0.273 50 R C -1.490 174.825 176.300 0.024 0.000 1.030 50 R CA -0.755 55.341 56.100 -0.006 0.000 0.887 50 R CB 0.311 30.565 30.300 -0.077 0.000 1.274 50 R HN -0.290 nan 8.270 nan 0.000 0.461 51 D N 1.740 122.154 120.400 0.023 0.000 2.400 51 D HA 0.172 4.813 4.640 0.001 0.000 0.238 51 D C -1.965 174.321 176.300 -0.023 0.000 1.157 51 D CA -0.559 53.447 54.000 0.010 0.000 0.889 51 D CB 0.950 41.801 40.800 0.084 0.000 1.199 51 D HN 0.228 nan 8.370 nan 0.000 0.436 52 P HA 0.173 nan 4.420 nan 0.000 0.271 52 P C -0.427 176.794 177.300 -0.132 0.000 1.233 52 P CA 0.092 62.982 63.100 -0.350 0.000 0.789 52 P CB 0.678 31.792 31.700 -0.977 0.000 0.951 53 I N 0.981 121.666 120.570 0.192 0.000 2.499 53 I HA 0.302 4.473 4.170 0.001 0.000 0.288 53 I C -0.690 175.791 176.117 0.607 0.000 1.048 53 I CA -1.013 60.578 61.300 0.485 0.000 1.062 53 I CB 1.854 40.174 38.000 0.533 0.000 1.238 53 I HN 0.122 nan 8.210 nan 0.000 0.426 54 L N 7.065 128.663 121.223 0.625 0.000 2.296 54 L HA 0.560 4.900 4.340 0.001 0.000 0.286 54 L C -1.379 175.726 176.870 0.392 0.000 1.023 54 L CA -0.102 55.021 54.840 0.470 0.000 0.812 54 L CB 1.207 43.476 42.059 0.350 0.000 1.223 54 L HN 0.413 nan 8.230 nan 0.000 0.421 55 F N 6.709 126.731 119.950 0.119 0.000 2.444 55 F HA 0.730 5.258 4.527 0.001 0.000 0.342 55 F C -0.642 175.097 175.800 -0.102 0.000 1.121 55 F CA -0.498 57.373 58.000 -0.214 0.000 0.997 55 F CB 1.411 40.335 39.000 -0.127 0.000 1.130 55 F HN 0.438 nan 8.300 nan 0.000 0.454 56 V N 3.019 122.535 119.914 -0.663 0.000 3.160 56 V HA 0.740 4.861 4.120 0.001 0.000 0.310 56 V C -2.967 172.809 176.094 -0.530 0.000 1.181 56 V CA -2.958 59.065 62.300 -0.462 0.000 1.047 56 V CB 1.636 33.350 31.823 -0.181 0.000 1.068 56 V HN 0.571 nan 8.190 nan 0.000 0.441 57 P HA 0.258 nan 4.420 nan 0.000 0.269 57 P C 0.762 177.862 177.300 -0.334 0.000 1.209 57 P CA 0.677 63.506 63.100 -0.452 0.000 0.776 57 P CB 0.863 32.360 31.700 -0.339 0.000 0.876 58 A N 3.217 125.823 122.820 -0.358 0.000 1.986 58 A HA -0.188 4.133 4.320 0.001 0.000 0.220 58 A C 1.949 179.457 177.584 -0.126 0.000 1.171 58 A CA 1.621 53.546 52.037 -0.188 0.000 0.640 58 A CB -1.503 17.405 19.000 -0.153 0.000 0.811 58 A HN 0.569 nan 8.150 nan 0.000 0.451 59 L N -0.618 120.523 121.223 -0.137 0.000 2.362 59 L HA -0.113 4.228 4.340 0.001 0.000 0.219 59 L C 1.822 178.667 176.870 -0.042 0.000 1.134 59 L CA 0.858 55.650 54.840 -0.080 0.000 0.807 59 L CB -0.231 41.780 42.059 -0.080 0.000 0.927 59 L HN 0.363 nan 8.230 nan 0.000 0.447 60 E N -0.928 119.246 120.200 -0.043 0.000 2.472 60 E HA 0.007 4.358 4.350 0.001 0.000 0.196 60 E C 2.198 178.793 176.600 -0.009 0.000 1.033 60 E CA 0.261 56.683 56.400 0.036 0.000 0.886 60 E CB 0.336 30.105 29.700 0.115 0.000 0.944 60 E HN 0.245 nan 8.360 nan 0.000 0.492 61 V N 1.273 121.152 119.914 -0.059 0.000 2.287 61 V HA -0.270 3.851 4.120 0.001 0.000 0.248 61 V C 2.284 178.337 176.094 -0.068 0.000 1.053 61 V CA 2.021 64.276 62.300 -0.076 0.000 1.027 61 V CB -0.529 31.271 31.823 -0.038 0.000 0.646 61 V HN 0.218 nan 8.190 nan 0.000 0.447 62 S N -0.719 114.961 115.700 -0.032 0.000 2.348 62 S HA -0.249 4.222 4.470 0.001 0.000 0.221 62 S C 2.119 176.707 174.600 -0.020 0.000 1.033 62 S CA 1.928 60.115 58.200 -0.022 0.000 1.010 62 S CB -0.401 62.796 63.200 -0.005 0.000 0.891 62 S HN 0.536 nan 8.310 nan 0.000 0.442 63 R N 1.104 121.617 120.500 0.022 0.000 2.081 63 R HA -0.086 4.255 4.340 0.001 0.000 0.235 63 R C 2.355 178.666 176.300 0.018 0.000 1.131 63 R CA 1.328 57.482 56.100 0.090 0.000 0.960 63 R CB -0.470 29.958 30.300 0.213 0.000 0.856 63 R HN 0.384 nan 8.270 nan 0.000 0.436 64 A N 1.086 123.768 122.820 -0.229 0.000 1.902 64 A HA -0.172 4.148 4.320 0.001 0.000 0.217 64 A C 1.946 179.282 177.584 -0.413 0.000 1.181 64 A CA 1.597 53.176 52.037 -0.763 0.000 0.623 64 A CB -0.340 18.101 19.000 -0.932 0.000 0.818 64 A HN 0.328 nan 8.150 nan 0.000 0.443 65 K N -0.539 119.721 120.400 -0.235 0.000 2.211 65 K HA -0.128 4.193 4.320 0.001 0.000 0.203 65 K C 2.015 178.538 176.600 -0.128 0.000 1.050 65 K CA 1.374 57.562 56.287 -0.164 0.000 0.945 65 K CB -0.124 32.322 32.500 -0.089 0.000 0.732 65 K HN 0.621 nan 8.250 nan 0.000 0.451 66 Q N -0.565 119.182 119.800 -0.090 0.000 2.435 66 Q HA -0.008 4.333 4.340 0.001 0.000 0.207 66 Q C 1.744 177.715 176.000 -0.047 0.000 0.956 66 Q CA 0.654 56.429 55.803 -0.048 0.000 0.917 66 Q CB 0.417 29.151 28.738 -0.008 0.000 0.997 66 Q HN 0.078 nan 8.270 nan 0.000 0.497 67 S N -0.422 115.229 115.700 -0.083 0.000 2.527 67 S HA 0.093 4.564 4.470 0.001 0.000 0.227 67 S C 0.381 174.893 174.600 -0.147 0.000 1.059 67 S CA -0.124 58.049 58.200 -0.045 0.000 0.919 67 S CB 0.671 63.930 63.200 0.099 0.000 0.805 67 S HN 0.230 nan 8.310 nan 0.000 0.500 68 V N 0.468 120.193 119.914 -0.316 0.000 2.769 68 V HA 0.725 4.846 4.120 0.001 0.000 0.312 68 V C -2.348 173.427 176.094 -0.531 0.000 1.061 68 V CA -1.829 60.126 62.300 -0.575 0.000 0.931 68 V CB 1.694 32.838 31.823 -1.132 0.000 1.010 68 V HN 0.042 nan 8.190 nan 0.000 0.433 69 P HA 0.199 nan 4.420 nan 0.000 0.257 69 P C 0.120 177.364 177.300 -0.093 0.000 1.241 69 P CA 0.265 63.251 63.100 -0.190 0.000 0.816 69 P CB -0.052 31.623 31.700 -0.041 0.000 1.150 70 F N -0.521 119.451 119.950 0.036 0.000 2.461 70 F HA 0.802 5.330 4.527 0.001 0.000 0.332 70 F C -2.574 173.271 175.800 0.076 0.000 1.073 70 F CA -3.862 54.173 58.000 0.059 0.000 1.017 70 F CB -1.568 37.479 39.000 0.078 0.000 1.301 70 F HN -0.395 nan 8.300 nan 0.000 0.492 71 P HA 0.219 nan 4.420 nan 0.000 0.266 71 P C -1.040 176.479 177.300 0.367 0.000 1.195 71 P CA -0.064 63.212 63.100 0.293 0.000 0.768 71 P CB 0.973 32.827 31.700 0.256 0.000 0.838 72 V N 4.372 124.450 119.914 0.273 0.000 2.656 72 V HA 0.668 4.789 4.120 0.001 0.000 0.307 72 V C -0.229 176.110 176.094 0.408 0.000 1.051 72 V CA -0.426 62.041 62.300 0.278 0.000 0.893 72 V CB 1.232 33.084 31.823 0.048 0.000 0.999 72 V HN 0.540 nan 8.190 nan 0.000 0.426 73 F N 1.665 121.753 119.950 0.230 0.000 2.664 73 F HA 1.052 5.580 4.527 0.002 0.000 0.317 73 F C 0.073 176.038 175.800 0.276 0.000 1.108 73 F CA -0.552 57.600 58.000 0.253 0.000 0.957 73 F CB 2.045 41.221 39.000 0.292 0.000 1.365 73 F HN 0.737 nan 8.300 nan 0.000 0.475 74 G N -0.052 108.859 108.800 0.185 0.000 2.788 74 G HA2 0.589 4.550 3.960 0.001 0.000 0.293 74 G HA3 0.589 4.550 3.960 0.001 0.000 0.293 74 G C -2.519 172.520 174.900 0.232 0.000 1.392 74 G CA -0.881 44.179 45.100 -0.067 0.000 0.810 74 G HN 1.256 nan 8.290 nan 0.000 0.508 75 Y N -0.859 119.366 120.300 -0.125 0.000 2.504 75 Y HA 0.731 5.281 4.550 0.001 0.000 0.344 75 Y C -0.122 175.756 175.900 -0.036 0.000 1.023 75 Y CA -1.639 56.475 58.100 0.024 0.000 1.020 75 Y CB 1.216 39.757 38.460 0.136 0.000 1.282 75 Y HN 0.765 nan 8.280 nan 0.000 0.454 76 I N -0.010 120.505 120.570 -0.092 0.000 2.970 76 I HA 0.393 4.564 4.170 0.001 0.000 0.310 76 I C 0.139 176.167 176.117 -0.148 0.000 1.010 76 I CA -0.543 60.650 61.300 -0.178 0.000 1.228 76 I CB 0.997 38.963 38.000 -0.057 0.000 1.433 76 I HN 0.643 nan 8.210 nan 0.000 0.573 77 D N 1.253 121.570 120.400 -0.138 0.000 2.264 77 D HA -0.130 4.511 4.640 0.001 0.000 0.208 77 D C 2.159 178.488 176.300 0.049 0.000 0.966 77 D CA 1.709 55.675 54.000 -0.056 0.000 0.864 77 D CB 0.013 40.778 40.800 -0.059 0.000 0.933 77 D HN 0.764 nan 8.370 nan 0.000 0.499 78 S N -0.508 115.220 115.700 0.046 0.000 2.561 78 S HA 0.006 4.477 4.470 0.001 0.000 0.225 78 S C 0.710 175.372 174.600 0.104 0.000 0.977 78 S CA -0.077 58.163 58.200 0.067 0.000 0.926 78 S CB 0.066 63.293 63.200 0.046 0.000 0.769 78 S HN 0.140 nan 8.310 nan 0.000 0.533 79 E N 2.251 122.545 120.200 0.157 0.000 2.231 79 E HA 0.267 4.618 4.350 0.001 0.000 0.277 79 E C -0.683 176.042 176.600 0.208 0.000 0.999 79 E CA -0.758 55.758 56.400 0.193 0.000 0.827 79 E CB 0.548 30.397 29.700 0.249 0.000 1.101 79 E HN 0.168 nan 8.360 nan 0.000 0.393 80 N N 4.038 122.813 118.700 0.125 0.000 2.405 80 N HA 0.035 4.776 4.740 0.001 0.000 0.260 80 N C -1.753 173.711 175.510 -0.076 0.000 1.152 80 N CA -1.752 51.334 53.050 0.060 0.000 0.948 80 N CB 0.926 39.472 38.487 0.098 0.000 1.111 80 N HN 0.259 nan 8.380 nan 0.000 0.485 81 P HA -0.080 nan 4.420 nan 0.000 0.219 81 P C 0.896 177.878 177.300 -0.531 0.000 1.150 81 P CA 1.195 63.873 63.100 -0.703 0.000 0.814 81 P CB -0.009 30.867 31.700 -1.373 0.000 0.787 82 W N 0.511 121.772 121.300 -0.066 0.000 2.381 82 W HA -0.077 4.582 4.660 -0.000 0.000 0.301 82 W C 2.774 179.226 176.519 -0.112 0.000 1.205 82 W CA 0.338 57.633 57.345 -0.084 0.000 1.285 82 W CB -1.355 28.067 29.460 -0.063 0.000 1.133 82 W HN -0.005 nan 8.180 nan 0.000 0.521 83 Q N 1.354 121.217 119.800 0.106 0.000 2.119 83 Q HA -0.150 4.191 4.340 0.001 0.000 0.201 83 Q C 2.064 178.075 176.000 0.018 0.000 0.972 83 Q CA 1.542 57.366 55.803 0.036 0.000 0.847 83 Q CB -0.363 28.403 28.738 0.047 0.000 0.903 83 Q HN -0.027 nan 8.270 nan 0.000 0.433 84 K N 0.052 120.470 120.400 0.030 0.000 2.026 84 K HA -0.089 4.232 4.320 0.001 0.000 0.208 84 K C 2.095 178.758 176.600 0.105 0.000 1.048 84 K CA 1.353 57.708 56.287 0.113 0.000 0.929 84 K CB -0.373 32.266 32.500 0.230 0.000 0.713 84 K HN 0.339 nan 8.250 nan 0.000 0.439 85 I N 0.767 121.285 120.570 -0.087 0.000 2.179 85 I HA -0.273 3.897 4.170 0.001 0.000 0.242 85 I C 2.417 178.547 176.117 0.023 0.000 1.088 85 I CA 1.264 62.524 61.300 -0.066 0.000 1.357 85 I CB -0.360 37.530 38.000 -0.183 0.000 1.051 85 I HN 0.063 nan 8.210 nan 0.000 0.409 86 A N 0.485 123.272 122.820 -0.055 0.000 1.972 86 A HA -0.208 4.113 4.320 0.001 0.000 0.219 86 A C 2.421 179.975 177.584 -0.051 0.000 1.169 86 A CA 2.158 54.072 52.037 -0.204 0.000 0.635 86 A CB -0.694 18.101 19.000 -0.341 0.000 0.810 86 A HN 0.539 nan 8.150 nan 0.000 0.446 87 S N -1.320 114.372 115.700 -0.013 0.000 2.528 87 S HA 0.060 4.531 4.470 0.001 0.000 0.219 87 S C 1.349 175.939 174.600 -0.018 0.000 0.985 87 S CA 0.630 58.827 58.200 -0.004 0.000 0.914 87 S CB -0.218 62.980 63.200 -0.003 0.000 0.776 87 S HN 0.606 nan 8.310 nan 0.000 0.526 88 N N 0.594 119.246 118.700 -0.080 0.000 2.460 88 N HA 0.313 5.054 4.740 0.001 0.000 0.193 88 N C 0.068 175.362 175.510 -0.360 0.000 1.080 88 N CA -0.002 52.859 53.050 -0.316 0.000 0.869 88 N CB 0.241 38.295 38.487 -0.721 0.000 1.201 88 N HN 0.346 nan 8.380 nan 0.000 0.457 89 L N 3.241 124.317 121.223 -0.246 0.000 2.485 89 L HA 0.071 4.412 4.340 0.001 0.000 0.275 89 L C -0.954 175.691 176.870 -0.374 0.000 1.207 89 L CA -0.783 53.866 54.840 -0.317 0.000 0.855 89 L CB 0.442 42.252 42.059 -0.415 0.000 1.114 89 L HN 0.003 nan 8.230 nan 0.000 0.485 90 P HA -0.022 nan 4.420 nan 0.000 0.235 90 P C 0.194 177.246 177.300 -0.413 0.000 1.177 90 P CA 0.470 63.363 63.100 -0.345 0.000 0.785 90 P CB 0.702 32.194 31.700 -0.345 0.000 0.885 91 S N -1.280 114.040 115.700 -0.633 0.000 2.546 91 S HA 0.578 5.049 4.470 0.001 0.000 0.272 91 S C -0.917 173.323 174.600 -0.599 0.000 1.140 91 S CA -0.536 57.386 58.200 -0.463 0.000 0.920 91 S CB 0.506 63.503 63.200 -0.337 0.000 1.083 91 S HN -0.153 nan 8.310 nan 0.000 0.476 92 F N 1.216 121.237 119.950 0.118 0.000 2.856 92 F HA 0.332 4.859 4.527 0.001 0.000 0.338 92 F C 1.136 177.022 175.800 0.143 0.000 1.100 92 F CA -0.457 57.648 58.000 0.174 0.000 1.150 92 F CB 0.550 39.568 39.000 0.030 0.000 1.101 92 F HN 0.426 nan 8.300 nan 0.000 0.548 93 S N 2.706 118.529 115.700 0.204 0.000 3.716 93 S HA 0.303 4.774 4.470 0.001 0.000 0.254 93 S C 0.165 174.833 174.600 0.113 0.000 1.209 93 S CA -0.217 58.062 58.200 0.131 0.000 1.026 93 S CB -0.827 62.417 63.200 0.072 0.000 1.625 93 S HN 0.179 nan 8.310 nan 0.000 0.500 94 V N 0.313 120.305 119.914 0.130 0.000 2.960 94 V HA 0.834 4.955 4.120 0.001 0.000 0.315 94 V C 0.540 176.656 176.094 0.037 0.000 1.087 94 V CA -0.496 61.843 62.300 0.064 0.000 0.982 94 V CB 2.000 33.841 31.823 0.031 0.000 1.039 94 V HN 0.486 nan 8.190 nan 0.000 0.437 95 S N 0.966 116.663 115.700 -0.005 0.000 2.741 95 S HA 0.365 4.836 4.470 0.001 0.000 0.245 95 S C 0.423 175.014 174.600 -0.015 0.000 1.083 95 S CA 0.138 58.341 58.200 0.006 0.000 0.873 95 S CB 0.098 63.304 63.200 0.010 0.000 0.814 95 S HN 0.863 nan 8.310 nan 0.000 0.476 96 K N 1.238 121.591 120.400 -0.078 0.000 2.507 96 K HA 0.652 4.973 4.320 0.001 0.000 0.251 96 K C -2.021 174.413 176.600 -0.277 0.000 0.943 96 K CA -0.571 55.641 56.287 -0.124 0.000 0.794 96 K CB 2.307 34.775 32.500 -0.054 0.000 1.188 96 K HN 0.127 nan 8.250 nan 0.000 0.428 97 V N 5.602 125.232 119.914 -0.473 0.000 2.448 97 V HA 0.400 4.521 4.120 0.001 0.000 0.295 97 V C -0.245 175.565 176.094 -0.473 0.000 1.025 97 V CA -0.953 60.966 62.300 -0.635 0.000 0.859 97 V CB 1.496 32.588 31.823 -1.219 0.000 0.988 97 V HN 0.695 nan 8.190 nan 0.000 0.431 98 L N 4.353 125.355 121.223 -0.368 0.000 2.326 98 L HA 0.841 5.182 4.340 0.001 0.000 0.278 98 L C 0.373 177.054 176.870 -0.314 0.000 1.092 98 L CA 0.003 54.649 54.840 -0.323 0.000 0.810 98 L CB 1.275 43.172 42.059 -0.270 0.000 1.153 98 L HN 0.808 nan 8.230 nan 0.000 0.439 99 A N 2.671 125.331 122.820 -0.267 0.000 2.569 99 A HA 0.529 4.850 4.320 0.001 0.000 0.290 99 A C -0.867 176.640 177.584 -0.129 0.000 1.136 99 A CA -0.688 51.284 52.037 -0.107 0.000 0.710 99 A CB 1.313 20.497 19.000 0.308 0.000 1.303 99 A HN 0.712 nan 8.150 nan 0.000 0.413 100 E N 1.388 121.606 120.200 0.031 0.000 1.932 100 E HA 0.190 4.541 4.350 0.001 0.000 0.259 100 E C -0.423 176.310 176.600 0.221 0.000 1.099 100 E CA -0.372 56.077 56.400 0.083 0.000 0.970 100 E CB -0.028 29.741 29.700 0.116 0.000 1.143 100 E HN 0.531 nan 8.360 nan 0.000 0.441 101 F N 1.215 121.122 119.950 -0.072 0.000 2.269 101 F HA -0.135 4.393 4.527 0.002 0.000 0.301 101 F C 1.584 177.331 175.800 -0.089 0.000 1.082 101 F CA 0.837 58.760 58.000 -0.129 0.000 1.360 101 F CB -0.091 38.816 39.000 -0.156 0.000 1.041 101 F HN 0.327 nan 8.300 nan 0.000 0.512 102 D N -1.001 119.481 120.400 0.137 0.000 2.347 102 D HA -0.110 4.531 4.640 0.001 0.000 0.215 102 D C 2.096 178.422 176.300 0.045 0.000 0.976 102 D CA 0.574 54.612 54.000 0.064 0.000 0.884 102 D CB -0.126 40.703 40.800 0.048 0.000 0.915 102 D HN 0.358 nan 8.370 nan 0.000 0.526 103 N N -0.105 118.633 118.700 0.063 0.000 2.557 103 N HA -0.053 4.688 4.740 0.001 0.000 0.217 103 N C 0.355 175.897 175.510 0.053 0.000 1.062 103 N CA -0.316 52.764 53.050 0.049 0.000 0.863 103 N CB 0.529 39.053 38.487 0.061 0.000 1.390 103 N HN 0.002 nan 8.380 nan 0.000 0.445 104 L N 4.025 125.300 121.223 0.086 0.000 2.477 104 L HA 0.098 4.439 4.340 0.001 0.000 0.272 104 L C 0.018 176.911 176.870 0.038 0.000 1.157 104 L CA -0.185 54.722 54.840 0.111 0.000 0.889 104 L CB 0.124 42.285 42.059 0.171 0.000 1.158 104 L HN 0.302 nan 8.230 nan 0.000 0.473 105 N N 3.754 122.497 118.700 0.073 0.000 2.381 105 N HA 0.072 4.813 4.740 0.001 0.000 0.254 105 N C 0.789 176.336 175.510 0.061 0.000 1.264 105 N CA -0.269 52.807 53.050 0.043 0.000 0.942 105 N CB 0.472 38.992 38.487 0.056 0.000 1.190 105 N HN 0.317 nan 8.380 nan 0.000 0.495 106 V N -0.114 119.820 119.914 0.034 0.000 2.427 106 V HA -0.215 3.906 4.120 0.001 0.000 0.248 106 V C 2.124 178.264 176.094 0.078 0.000 1.051 106 V CA 2.208 64.546 62.300 0.064 0.000 1.048 106 V CB -1.266 30.572 31.823 0.024 0.000 0.666 106 V HN 0.821 nan 8.190 nan 0.000 0.456 107 T N -0.064 114.533 114.554 0.071 0.000 2.684 107 T HA -0.248 4.103 4.350 0.001 0.000 0.267 107 T C 1.931 176.684 174.700 0.089 0.000 1.036 107 T CA 1.784 63.927 62.100 0.070 0.000 1.148 107 T CB -0.233 68.707 68.868 0.120 0.000 0.863 107 T HN 0.493 nan 8.240 nan 0.000 0.436 108 K N -0.010 120.520 120.400 0.216 0.000 2.103 108 K HA 0.035 4.356 4.320 0.001 0.000 0.204 108 K C 1.991 178.707 176.600 0.194 0.000 1.052 108 K CA 0.778 57.302 56.287 0.395 0.000 0.945 108 K CB -0.275 32.547 32.500 0.536 0.000 0.722 108 K HN 0.227 nan 8.250 nan 0.000 0.443 109 F N 2.817 122.727 119.950 -0.067 0.000 2.102 109 F HA -0.211 4.317 4.527 0.000 0.000 0.298 109 F C 2.061 177.629 175.800 -0.386 0.000 1.105 109 F CA 1.633 59.481 58.000 -0.253 0.000 1.239 109 F CB -0.268 38.561 39.000 -0.285 0.000 0.991 109 F HN 0.010 nan 8.300 nan 0.000 0.474 110 Q N -0.249 119.296 119.800 -0.424 0.000 2.119 110 Q HA -0.093 4.248 4.340 0.001 0.000 0.201 110 Q C 2.521 178.110 176.000 -0.685 0.000 0.972 110 Q CA 1.165 56.630 55.803 -0.564 0.000 0.847 110 Q CB -0.785 27.749 28.738 -0.340 0.000 0.903 110 Q HN 0.590 nan 8.270 nan 0.000 0.433 111 G N 1.313 109.571 108.800 -0.903 0.000 2.446 111 G HA2 -0.243 3.718 3.960 0.001 0.000 0.217 111 G HA3 -0.243 3.718 3.960 0.001 0.000 0.217 111 G C 1.413 175.607 174.900 -1.178 0.000 1.168 111 G CA 0.570 44.547 45.100 -1.872 0.000 0.771 111 G HN 0.188 nan 8.290 nan 0.000 0.551 112 L N -0.070 120.767 121.223 -0.643 0.000 2.131 112 L HA -0.134 4.207 4.340 0.001 0.000 0.210 112 L C 3.105 179.908 176.870 -0.111 0.000 1.092 112 L CA 1.098 55.857 54.840 -0.135 0.000 0.759 112 L CB -0.395 41.655 42.059 -0.015 0.000 0.903 112 L HN 0.305 nan 8.230 nan 0.000 0.435 113 Q N -0.692 118.820 119.800 -0.480 0.000 2.291 113 Q HA -0.172 4.169 4.340 0.001 0.000 0.205 113 Q C 2.177 178.053 176.000 -0.206 0.000 0.970 113 Q CA 1.856 57.451 55.803 -0.346 0.000 0.876 113 Q CB -0.149 28.229 28.738 -0.600 0.000 0.935 113 Q HN 0.645 nan 8.270 nan 0.000 0.455 114 T N -3.105 111.269 114.554 -0.300 0.000 3.035 114 T HA 0.005 4.356 4.350 0.001 0.000 0.268 114 T C 1.735 176.302 174.700 -0.222 0.000 1.109 114 T CA 0.668 62.619 62.100 -0.248 0.000 1.119 114 T CB 0.035 68.727 68.868 -0.294 0.000 0.900 114 T HN 0.012 nan 8.240 nan 0.000 0.503 115 V N -0.618 119.155 119.914 -0.234 0.000 2.672 115 V HA 0.352 4.473 4.120 0.001 0.000 0.242 115 V C 0.300 176.082 176.094 -0.519 0.000 1.059 115 V CA 0.343 62.371 62.300 -0.452 0.000 1.081 115 V CB -0.279 31.217 31.823 -0.545 0.000 0.752 115 V HN 0.423 nan 8.190 nan 0.000 0.472 116 F N 1.499 121.525 119.950 0.126 0.000 2.426 116 F HA 0.436 4.963 4.527 0.001 0.000 0.348 116 F C -0.297 175.591 175.800 0.146 0.000 1.124 116 F CA -1.737 56.371 58.000 0.179 0.000 1.008 116 F CB 0.734 39.864 39.000 0.217 0.000 1.139 116 F HN 0.157 nan 8.300 nan 0.000 0.452 117 D N 1.152 121.693 120.400 0.234 0.000 2.522 117 D HA 0.524 5.165 4.640 0.001 0.000 0.218 117 D C 0.204 176.598 176.300 0.157 0.000 1.149 117 D CA -0.266 53.828 54.000 0.157 0.000 0.981 117 D CB 0.641 41.486 40.800 0.075 0.000 1.041 117 D HN 0.686 nan 8.370 nan 0.000 0.518 118 G N -0.022 108.885 108.800 0.179 0.000 2.649 118 G HA2 0.359 4.320 3.960 0.001 0.000 0.290 118 G HA3 0.359 4.320 3.960 0.001 0.000 0.290 118 G C -1.737 173.262 174.900 0.164 0.000 1.426 118 G CA -1.153 44.005 45.100 0.098 0.000 0.794 118 G HN 0.400 nan 8.290 nan 0.000 0.483 119 H N -0.386 118.704 119.070 0.034 0.000 2.690 119 H HA 0.590 5.147 4.556 0.002 0.000 0.314 119 H C -0.878 174.493 175.328 0.072 0.000 1.069 119 H CA -0.388 55.733 56.048 0.121 0.000 1.436 119 H CB 0.311 30.122 29.762 0.082 0.000 1.462 119 H HN 0.202 nan 8.280 nan 0.000 0.511 120 F N 3.927 123.704 119.950 -0.289 0.000 2.394 120 F HA 0.259 4.788 4.527 0.002 0.000 0.340 120 F C 0.533 176.137 175.800 -0.326 0.000 1.105 120 F CA -0.273 57.659 58.000 -0.114 0.000 1.124 120 F CB 1.022 40.266 39.000 0.406 0.000 1.145 120 F HN 0.655 nan 8.300 nan 0.000 0.505 121 E N 1.087 121.145 120.200 -0.238 0.000 2.416 121 E HA 0.359 4.710 4.350 0.001 0.000 0.273 121 E C -1.444 174.533 176.600 -1.037 0.000 0.935 121 E CA -1.311 54.798 56.400 -0.486 0.000 0.784 121 E CB 1.393 30.966 29.700 -0.211 0.000 1.301 121 E HN 0.414 nan 8.360 nan 0.000 0.454 122 N N 0.547 118.496 118.700 -1.252 0.000 2.415 122 N HA 0.087 4.827 4.740 0.001 0.000 0.248 122 N C -0.282 174.962 175.510 -0.443 0.000 1.271 122 N CA -0.229 52.227 53.050 -0.990 0.000 0.913 122 N CB 0.363 38.536 38.487 -0.524 0.000 1.129 122 N HN 0.513 nan 8.380 nan 0.000 0.444 123 L N 0.942 121.991 121.223 -0.291 0.000 2.529 123 L HA -0.006 4.335 4.340 0.001 0.000 0.287 123 L C 1.077 177.913 176.870 -0.057 0.000 1.241 123 L CA -0.050 54.713 54.840 -0.129 0.000 0.857 123 L CB -0.389 41.644 42.059 -0.043 0.000 1.113 123 L HN 0.675 nan 8.230 nan 0.000 0.504 124 T N -0.354 114.222 114.554 0.037 0.000 2.860 124 T HA 0.142 4.493 4.350 0.001 0.000 0.299 124 T C -1.788 172.951 174.700 0.065 0.000 1.045 124 T CA -1.573 60.585 62.100 0.097 0.000 1.071 124 T CB 0.937 69.981 68.868 0.294 0.000 0.985 124 T HN 0.382 nan 8.240 nan 0.000 0.537 125 P HA -0.125 nan 4.420 nan 0.000 0.216 125 P C 1.187 178.499 177.300 0.020 0.000 1.150 125 P CA 0.926 64.047 63.100 0.035 0.000 0.843 125 P CB -0.210 31.518 31.700 0.048 0.000 0.787 126 Y N 0.400 120.634 120.300 -0.109 0.000 2.128 126 Y HA -0.219 4.332 4.550 0.002 0.000 0.284 126 Y C 2.047 177.832 175.900 -0.192 0.000 1.154 126 Y CA 1.563 59.531 58.100 -0.221 0.000 1.149 126 Y CB -0.986 37.168 38.460 -0.511 0.000 0.976 126 Y HN -0.148 nan 8.280 nan 0.000 0.505 127 I N -0.085 120.356 120.570 -0.216 0.000 2.286 127 I HA -0.307 3.863 4.170 0.001 0.000 0.245 127 I C 2.426 178.475 176.117 -0.113 0.000 1.104 127 I CA 1.394 62.601 61.300 -0.155 0.000 1.397 127 I CB -0.585 37.478 38.000 0.105 0.000 1.072 127 I HN 0.289 nan 8.210 nan 0.000 0.417 128 Q N 0.678 120.438 119.800 -0.067 0.000 2.096 128 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 128 Q C 0.591 176.524 176.000 -0.112 0.000 0.982 128 Q CA 1.008 56.774 55.803 -0.061 0.000 0.850 128 Q CB -0.085 28.631 28.738 -0.036 0.000 0.901 128 Q HN 0.529 nan 8.270 nan 0.000 0.422 131 R N 0.000 120.296 120.500 -0.340 0.000 2.786 131 R HA 0.000 4.341 4.340 0.001 0.000 0.208 131 R CA 0.000 55.746 56.100 -0.589 0.000 0.921 131 R CB 0.000 29.714 30.300 -0.977 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535