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 2dwm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 P HA -0.040 nan 4.420 nan 0.000 0.203 2 P C 0.488 177.754 177.300 -0.057 0.000 1.002 2 P CA 1.007 64.085 63.100 -0.036 0.000 0.964 2 P CB -0.159 31.524 31.700 -0.029 0.000 0.727 3 V N -2.293 117.572 119.914 -0.082 0.000 3.602 3 V HA 0.758 4.878 4.120 -0.000 0.000 0.285 3 V C -0.137 175.845 176.094 -0.187 0.000 1.187 3 V CA -0.352 61.864 62.300 -0.140 0.000 0.940 3 V CB 0.528 32.241 31.823 -0.183 0.000 1.250 3 V HN 0.466 nan 8.190 nan 0.000 0.455 4 A N -0.575 122.055 122.820 -0.316 0.000 2.472 4 A HA 0.412 4.732 4.320 -0.000 0.000 0.312 4 A C -1.094 176.273 177.584 -0.361 0.000 1.023 4 A CA -0.708 51.153 52.037 -0.294 0.000 0.938 4 A CB 0.194 19.116 19.000 -0.130 0.000 1.176 4 A HN 0.817 nan 8.150 nan 0.000 0.366 5 H N 1.985 121.054 119.070 -0.002 0.000 2.934 5 H HA 0.351 4.907 4.556 -0.000 0.000 0.273 5 H C -0.032 175.295 175.328 -0.002 0.000 1.121 5 H CA 0.263 56.310 56.048 -0.001 0.000 1.451 5 H CB 0.696 30.460 29.762 0.004 0.000 1.469 5 H HN 0.373 nan 8.280 nan 0.000 0.476 6 V N 2.738 122.684 119.914 0.054 0.000 2.481 6 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 6 V C 0.668 176.782 176.094 0.033 0.000 1.042 6 V CA -0.888 61.429 62.300 0.028 0.000 0.928 6 V CB 1.428 33.250 31.823 -0.002 0.000 0.986 6 V HN 0.851 nan 8.190 nan 0.000 0.462 7 A N 5.921 128.757 122.820 0.026 0.000 2.301 7 A HA 0.861 5.181 4.320 -0.000 0.000 0.312 7 A C -0.741 176.850 177.584 0.010 0.000 1.182 7 A CA -0.427 51.623 52.037 0.022 0.000 0.826 7 A CB 0.553 19.566 19.000 0.022 0.000 1.134 7 A HN 0.794 nan 8.150 nan 0.000 0.501 8 L N 2.803 124.030 121.223 0.007 0.000 2.388 8 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 8 L C -1.896 174.975 176.870 0.002 0.000 0.998 8 L CA -1.879 52.962 54.840 0.001 0.000 0.817 8 L CB 2.869 44.923 42.059 -0.007 0.000 1.338 8 L HN 0.608 nan 8.230 nan 0.000 0.414 9 P HA 0.042 nan 4.420 nan 0.000 0.235 9 P C -0.187 177.114 177.300 0.001 0.000 1.720 9 P CA -0.075 63.027 63.100 0.003 0.000 1.003 9 P CB -0.464 31.236 31.700 0.000 0.000 1.968 10 V N 0.469 120.385 119.914 0.002 0.000 2.963 10 V HA 0.314 4.434 4.120 -0.000 0.000 0.306 10 V C -1.360 174.733 176.094 -0.001 0.000 1.077 10 V CA -1.574 60.724 62.300 -0.003 0.000 1.124 10 V CB -0.762 31.059 31.823 -0.003 0.000 0.987 10 V HN 0.247 nan 8.190 nan 0.000 0.487 11 P HA 0.084 nan 4.420 nan 0.000 0.271 11 P C 0.766 178.059 177.300 -0.010 0.000 1.233 11 P CA -0.497 62.598 63.100 -0.008 0.000 0.789 11 P CB 0.825 32.521 31.700 -0.007 0.000 0.951 12 L N 1.601 122.809 121.223 -0.024 0.000 1.981 12 L HA -0.092 4.248 4.340 -0.000 0.000 0.237 12 L C -1.246 175.612 176.870 -0.021 0.000 1.095 12 L CA 2.308 57.121 54.840 -0.044 0.000 0.820 12 L CB -2.323 39.700 42.059 -0.060 0.000 0.914 12 L HN 0.481 nan 8.230 nan 0.000 0.442 13 P HA 0.195 nan 4.420 nan 0.000 0.285 13 P C -1.380 175.954 177.300 0.056 0.000 1.448 13 P CA -0.592 62.525 63.100 0.028 0.000 0.953 13 P CB 0.383 32.102 31.700 0.033 0.000 1.175 14 R N 1.519 122.057 120.500 0.064 0.000 2.413 14 R HA 0.355 4.695 4.340 -0.000 0.000 0.333 14 R C -0.156 176.240 176.300 0.161 0.000 1.074 14 R CA -0.192 55.950 56.100 0.071 0.000 0.982 14 R CB -0.333 30.006 30.300 0.066 0.000 0.981 14 R HN 0.252 nan 8.270 nan 0.000 0.452 15 T N 2.520 117.161 114.554 0.144 0.000 2.940 15 T HA 0.556 4.906 4.350 -0.000 0.000 0.288 15 T C -1.176 173.670 174.700 0.244 0.000 1.045 15 T CA -0.754 61.528 62.100 0.303 0.000 1.018 15 T CB 0.761 69.772 68.868 0.238 0.000 1.151 15 T HN 0.405 nan 8.240 nan 0.000 0.529 16 F N 2.563 122.595 119.950 0.137 0.000 2.388 16 F HA 0.386 4.913 4.527 0.000 0.000 0.358 16 F C 0.409 176.251 175.800 0.069 0.000 1.122 16 F CA -1.415 56.637 58.000 0.087 0.000 1.056 16 F CB 0.971 40.097 39.000 0.211 0.000 1.155 16 F HN 0.417 nan 8.300 nan 0.000 0.461 17 D N 3.236 123.636 120.400 0.001 0.000 2.350 17 D HA 0.172 4.812 4.640 -0.000 0.000 0.249 17 D C -0.785 175.392 176.300 -0.206 0.000 1.119 17 D CA 0.431 54.431 54.000 -0.000 0.000 0.886 17 D CB 0.931 41.711 40.800 -0.034 0.000 1.195 17 D HN 0.359 nan 8.370 nan 0.000 0.437 18 Y N 0.316 120.678 120.300 0.102 0.000 2.492 18 Y HA 0.278 4.828 4.550 0.000 0.000 0.346 18 Y C -0.109 175.831 175.900 0.067 0.000 0.997 18 Y CA -1.218 56.936 58.100 0.091 0.000 1.025 18 Y CB 1.700 40.224 38.460 0.106 0.000 1.263 18 Y HN 0.188 nan 8.280 nan 0.000 0.454 19 L N 3.492 124.826 121.223 0.184 0.000 2.371 19 L HA 0.446 4.786 4.340 -0.000 0.000 0.272 19 L C -1.266 175.678 176.870 0.123 0.000 1.124 19 L CA -0.336 54.575 54.840 0.119 0.000 0.816 19 L CB 0.383 42.489 42.059 0.079 0.000 1.129 19 L HN 0.444 nan 8.230 nan 0.000 0.448 20 L N 7.409 128.686 121.223 0.090 0.000 2.255 20 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 20 L C -1.775 175.127 176.870 0.054 0.000 1.046 20 L CA -1.538 53.345 54.840 0.072 0.000 0.816 20 L CB 0.050 42.145 42.059 0.060 0.000 1.197 20 L HN 0.567 nan 8.230 nan 0.000 0.427 21 P HA -0.044 nan 4.420 nan 0.000 0.272 21 P C -0.247 177.071 177.300 0.030 0.000 1.239 21 P CA -0.335 62.789 63.100 0.039 0.000 0.807 21 P CB 0.462 32.184 31.700 0.036 0.000 0.951 22 E N -0.008 120.207 120.200 0.024 0.000 2.299 22 E HA 0.268 4.618 4.350 -0.000 0.000 0.272 22 E C 0.978 177.587 176.600 0.016 0.000 1.043 22 E CA 0.752 57.163 56.400 0.019 0.000 0.895 22 E CB -0.657 29.053 29.700 0.017 0.000 1.011 22 E HN 0.677 nan 8.360 nan 0.000 0.432 23 G N 4.059 112.868 108.800 0.015 0.000 2.217 23 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 23 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 23 G C 0.271 175.177 174.900 0.010 0.000 0.990 23 G CA 0.210 45.317 45.100 0.011 0.000 0.627 23 G HN 0.562 nan 8.290 nan 0.000 0.522 24 M N 1.962 121.570 119.600 0.014 0.000 2.185 24 M HA 0.585 5.065 4.480 -0.000 0.000 0.357 24 M C -0.370 175.938 176.300 0.013 0.000 1.260 24 M CA 0.325 55.633 55.300 0.013 0.000 1.124 24 M CB 1.179 33.790 32.600 0.019 0.000 1.600 24 M HN 0.138 nan 8.290 nan 0.000 0.467 25 T N 5.485 120.043 114.554 0.007 0.000 2.879 25 T HA 0.668 5.018 4.350 -0.000 0.000 0.290 25 T C -1.279 173.420 174.700 -0.001 0.000 0.993 25 T CA -0.628 61.475 62.100 0.005 0.000 0.975 25 T CB 0.884 69.752 68.868 0.001 0.000 0.981 25 T HN 0.653 nan 8.240 nan 0.000 0.439 26 V N 2.251 122.166 119.914 0.002 0.000 2.962 26 V HA 0.824 4.944 4.120 -0.000 0.000 0.313 26 V C -0.949 175.137 176.094 -0.013 0.000 1.099 26 V CA -1.052 61.243 62.300 -0.007 0.000 0.971 26 V CB 2.096 33.920 31.823 0.001 0.000 1.028 26 V HN 0.832 nan 8.190 nan 0.000 0.430 27 K N 1.620 121.998 120.400 -0.036 0.000 2.350 27 K HA 0.855 5.175 4.320 -0.000 0.000 0.241 27 K C -0.145 176.394 176.600 -0.101 0.000 0.994 27 K CA -0.440 55.814 56.287 -0.056 0.000 0.839 27 K CB 2.246 34.705 32.500 -0.068 0.000 1.244 27 K HN 1.202 nan 8.250 nan 0.000 0.443 28 A N 0.296 123.036 122.820 -0.133 0.000 2.561 28 A HA 0.376 4.696 4.320 -0.000 0.000 0.234 28 A C 1.013 178.253 177.584 -0.572 0.000 1.055 28 A CA 1.214 53.094 52.037 -0.260 0.000 0.756 28 A CB -0.865 17.999 19.000 -0.227 0.000 0.986 28 A HN 0.941 nan 8.150 nan 0.000 0.505 29 G N 0.260 108.594 108.800 -0.777 0.000 2.137 29 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.237 29 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.237 29 G C 0.108 174.881 174.900 -0.212 0.000 1.002 29 G CA 0.096 44.702 45.100 -0.824 0.000 0.702 29 G HN 1.296 nan 8.290 nan 0.000 0.515 30 C N -0.435 118.793 119.300 -0.120 0.000 2.529 30 C HA 0.868 5.327 4.460 -0.000 0.000 0.329 30 C C 0.730 175.710 174.990 -0.017 0.000 1.194 30 C CA -1.304 57.670 59.018 -0.073 0.000 1.779 30 C CB 1.474 29.168 27.740 -0.076 0.000 2.322 30 C HN 0.593 nan 8.230 nan 0.000 0.500 31 R N 0.755 121.231 120.500 -0.040 0.000 2.528 31 R HA 0.761 5.101 4.340 -0.000 0.000 0.271 31 R C -0.467 175.825 176.300 -0.013 0.000 1.056 31 R CA -0.257 55.835 56.100 -0.012 0.000 1.117 31 R CB 0.961 31.231 30.300 -0.051 0.000 1.085 31 R HN 0.744 nan 8.270 nan 0.000 0.530 32 V N -1.947 117.962 119.914 -0.007 0.000 3.048 32 V HA 0.554 4.674 4.120 -0.000 0.000 0.303 32 V C -0.804 175.249 176.094 -0.068 0.000 1.214 32 V CA -1.256 61.019 62.300 -0.041 0.000 0.984 32 V CB 2.201 33.990 31.823 -0.057 0.000 1.054 32 V HN 0.650 nan 8.190 nan 0.000 0.430 33 R N 1.459 121.916 120.500 -0.072 0.000 2.404 33 R HA 0.845 5.185 4.340 -0.000 0.000 0.291 33 R C -0.621 175.599 176.300 -0.133 0.000 1.025 33 R CA -0.290 55.762 56.100 -0.079 0.000 0.991 33 R CB 1.869 32.143 30.300 -0.044 0.000 1.053 33 R HN 1.215 nan 8.270 nan 0.000 0.479 34 V N 0.478 120.300 119.914 -0.153 0.000 2.971 34 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 34 V C -2.813 173.315 176.094 0.057 0.000 1.130 34 V CA -2.665 59.514 62.300 -0.203 0.000 0.964 34 V CB 2.362 33.706 31.823 -0.798 0.000 1.029 34 V HN 0.552 nan 8.190 nan 0.000 0.427 35 P HA 0.461 nan 4.420 nan 0.000 0.272 35 P C -1.172 176.396 177.300 0.447 0.000 1.254 35 P CA 0.214 63.474 63.100 0.267 0.000 0.795 35 P CB 0.375 32.217 31.700 0.237 0.000 1.022 36 F N -1.350 118.681 119.950 0.134 0.000 3.610 36 F HA 0.535 5.062 4.527 0.000 0.000 0.325 36 F C 1.051 176.905 175.800 0.090 0.000 1.280 36 F CA 0.252 58.327 58.000 0.124 0.000 0.963 36 F CB -0.136 38.898 39.000 0.057 0.000 1.642 36 F HN 0.433 nan 8.300 nan 0.000 0.513 37 G N 1.579 110.412 108.800 0.055 0.000 3.257 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.881 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.881 37 G C 0.846 175.774 174.900 0.047 0.000 1.251 37 G CA 0.382 45.491 45.100 0.016 0.000 1.386 37 G HN 0.722 nan 8.290 nan 0.000 0.823 38 K N -0.907 119.512 120.400 0.032 0.000 2.360 38 K HA -0.134 4.186 4.320 -0.000 0.000 0.201 38 K C 2.095 178.724 176.600 0.049 0.000 1.046 38 K CA 2.140 58.446 56.287 0.032 0.000 0.940 38 K CB 0.031 32.545 32.500 0.023 0.000 0.748 38 K HN 0.623 nan 8.250 nan 0.000 0.465 39 Q N -1.761 118.079 119.800 0.067 0.000 2.225 39 Q HA 0.113 4.453 4.340 -0.000 0.000 0.230 39 Q C -0.323 175.725 176.000 0.080 0.000 0.729 39 Q CA -0.239 55.604 55.803 0.066 0.000 0.918 39 Q CB 1.002 29.769 28.738 0.047 0.000 1.262 39 Q HN 0.087 nan 8.270 nan 0.000 0.473 40 Q N 0.184 120.044 119.800 0.101 0.000 2.378 40 Q HA 0.322 4.662 4.340 -0.000 0.000 0.276 40 Q C -0.795 175.267 176.000 0.105 0.000 1.083 40 Q CA -0.792 55.063 55.803 0.087 0.000 0.856 40 Q CB 1.634 30.404 28.738 0.052 0.000 1.383 40 Q HN 0.129 nan 8.270 nan 0.000 0.458 41 E N 1.070 121.300 120.200 0.050 0.000 2.391 41 E HA 0.339 4.689 4.350 -0.000 0.000 0.255 41 E C -0.349 176.209 176.600 -0.071 0.000 1.187 41 E CA 0.027 56.435 56.400 0.014 0.000 0.941 41 E CB 0.763 30.463 29.700 -0.001 0.000 1.010 41 E HN 0.306 nan 8.360 nan 0.000 0.458 42 R N 0.005 120.437 120.500 -0.113 0.000 2.709 42 R HA 0.331 4.671 4.340 -0.000 0.000 0.270 42 R C -1.879 174.326 176.300 -0.158 0.000 1.038 42 R CA -0.492 55.479 56.100 -0.216 0.000 0.872 42 R CB 0.797 30.810 30.300 -0.479 0.000 1.259 42 R HN 0.372 nan 8.270 nan 0.000 0.473 43 I N 2.111 122.606 120.570 -0.126 0.000 2.377 43 I HA 0.700 4.870 4.170 -0.000 0.000 0.293 43 I C 0.706 176.865 176.117 0.071 0.000 0.987 43 I CA -0.402 60.891 61.300 -0.013 0.000 1.185 43 I CB 0.898 38.940 38.000 0.071 0.000 1.341 43 I HN 0.750 nan 8.210 nan 0.000 0.455 44 G N 5.948 114.824 108.800 0.127 0.000 3.105 44 G HA2 0.830 4.790 3.960 -0.000 0.000 0.277 44 G HA3 0.830 4.790 3.960 -0.000 0.000 0.277 44 G C -1.230 173.906 174.900 0.393 0.000 1.375 44 G CA -0.563 44.731 45.100 0.323 0.000 0.962 44 G HN 0.395 nan 8.290 nan 0.000 0.541 45 I N 0.659 121.497 120.570 0.448 0.000 2.447 45 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 45 I C -0.292 176.006 176.117 0.301 0.000 1.023 45 I CA -0.901 60.597 61.300 0.330 0.000 1.083 45 I CB 2.258 40.500 38.000 0.403 0.000 1.245 45 I HN 0.074 nan 8.210 nan 0.000 0.434 46 V N 7.135 127.172 119.914 0.204 0.000 2.529 46 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 46 V C 0.965 177.224 176.094 0.275 0.000 1.028 46 V CA 0.083 62.498 62.300 0.191 0.000 1.074 46 V CB 1.323 33.206 31.823 0.099 0.000 0.958 46 V HN 0.623 nan 8.190 nan 0.000 0.481 47 V N 3.373 123.476 119.914 0.315 0.000 3.125 47 V HA 0.139 4.259 4.120 -0.000 0.000 0.249 47 V C 0.727 177.017 176.094 0.328 0.000 1.113 47 V CA 1.263 63.819 62.300 0.427 0.000 1.106 47 V CB 0.473 32.493 31.823 0.329 0.000 0.768 47 V HN 1.025 nan 8.190 nan 0.000 0.468 48 S N -1.558 114.271 115.700 0.214 0.000 2.595 48 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 48 S C -1.390 173.282 174.600 0.121 0.000 1.145 48 S CA -0.668 57.626 58.200 0.156 0.000 0.825 48 S CB 2.306 65.596 63.200 0.150 0.000 1.107 48 S HN -0.101 nan 8.310 nan 0.000 0.461 49 V N 2.223 122.192 119.914 0.092 0.000 2.488 49 V HA 0.757 4.876 4.120 -0.000 0.000 0.293 49 V C 0.207 176.340 176.094 0.065 0.000 1.027 49 V CA -0.021 62.325 62.300 0.078 0.000 0.862 49 V CB 0.861 32.720 31.823 0.060 0.000 1.008 49 V HN 1.220 nan 8.190 nan 0.000 0.428 50 S N 2.000 117.738 115.700 0.063 0.000 2.776 50 S HA 0.527 4.997 4.470 -0.000 0.000 0.306 50 S C 0.054 174.680 174.600 0.042 0.000 1.114 50 S CA -0.639 57.591 58.200 0.050 0.000 0.973 50 S CB 2.240 65.469 63.200 0.048 0.000 1.250 50 S HN 0.550 nan 8.310 nan 0.000 0.549 51 D N 0.619 121.039 120.400 0.034 0.000 2.368 51 D HA 0.520 5.159 4.640 -0.000 0.000 0.218 51 D C -0.014 176.300 176.300 0.024 0.000 1.112 51 D CA 0.361 54.378 54.000 0.028 0.000 0.834 51 D CB 0.922 41.736 40.800 0.023 0.000 0.953 51 D HN 0.686 nan 8.370 nan 0.000 0.505 52 A N -0.041 122.794 122.820 0.025 0.000 2.574 52 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 52 A C -0.904 176.690 177.584 0.017 0.000 1.062 52 A CA -0.557 51.491 52.037 0.018 0.000 0.686 52 A CB 2.120 21.128 19.000 0.013 0.000 1.285 52 A HN -0.060 nan 8.150 nan 0.000 0.403 53 S N -0.373 115.331 115.700 0.007 0.000 2.570 53 S HA 0.421 4.891 4.470 -0.000 0.000 0.286 53 S C 0.510 175.101 174.600 -0.016 0.000 1.099 53 S CA 0.062 58.260 58.200 -0.004 0.000 0.913 53 S CB 1.778 64.972 63.200 -0.010 0.000 1.085 53 S HN 0.846 nan 8.310 nan 0.000 0.480 54 E N 1.314 121.497 120.200 -0.028 0.000 2.463 54 E HA -0.022 4.328 4.350 -0.000 0.000 0.201 54 E C -0.373 176.203 176.600 -0.040 0.000 1.045 54 E CA 0.711 57.090 56.400 -0.034 0.000 0.872 54 E CB 0.063 29.736 29.700 -0.046 0.000 0.797 54 E HN 0.489 nan 8.360 nan 0.000 0.538 55 L N 0.219 121.416 121.223 -0.044 0.000 2.301 55 L HA 0.401 4.741 4.340 -0.000 0.000 0.264 55 L C -2.331 174.519 176.870 -0.033 0.000 1.016 55 L CA -2.449 52.364 54.840 -0.046 0.000 0.821 55 L CB 1.558 43.577 42.059 -0.066 0.000 1.346 55 L HN -0.201 nan 8.230 nan 0.000 0.429 56 P HA -0.005 nan 4.420 nan 0.000 0.260 56 P C 0.721 178.011 177.300 -0.017 0.000 1.172 56 P CA 0.113 63.200 63.100 -0.020 0.000 0.760 56 P CB 0.402 32.091 31.700 -0.020 0.000 0.773 57 L N 4.013 125.231 121.223 -0.009 0.000 2.351 57 L HA -0.221 4.119 4.340 -0.000 0.000 0.220 57 L C 1.910 178.780 176.870 0.000 0.000 1.127 57 L CA 1.693 56.532 54.840 -0.002 0.000 0.786 57 L CB -0.476 41.586 42.059 0.006 0.000 0.914 57 L HN 0.460 nan 8.230 nan 0.000 0.443 58 N N -1.569 117.129 118.700 -0.003 0.000 2.405 58 N HA -0.126 4.614 4.740 -0.000 0.000 0.175 58 N C 1.291 176.798 175.510 -0.006 0.000 1.051 58 N CA 0.574 53.624 53.050 -0.000 0.000 0.899 58 N CB -0.291 38.196 38.487 0.001 0.000 1.000 58 N HN 0.442 nan 8.380 nan 0.000 0.451 59 E N 0.480 120.670 120.200 -0.016 0.000 2.511 59 E HA 0.146 4.496 4.350 -0.000 0.000 0.196 59 E C -0.051 176.527 176.600 -0.037 0.000 1.066 59 E CA 0.044 56.429 56.400 -0.025 0.000 0.871 59 E CB 0.169 29.850 29.700 -0.033 0.000 0.863 59 E HN 0.396 nan 8.360 nan 0.000 0.520 60 L N 1.802 123.005 121.223 -0.034 0.000 2.289 60 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 60 L C 0.393 177.253 176.870 -0.018 0.000 1.049 60 L CA -0.590 54.217 54.840 -0.054 0.000 0.804 60 L CB 1.070 43.098 42.059 -0.052 0.000 1.195 60 L HN -0.159 nan 8.230 nan 0.000 0.428 61 K N 1.767 122.151 120.400 -0.026 0.000 2.336 61 K HA 0.436 4.756 4.320 -0.000 0.000 0.262 61 K C -0.074 176.611 176.600 0.142 0.000 0.992 61 K CA -0.334 55.990 56.287 0.061 0.000 0.927 61 K CB 0.682 33.241 32.500 0.098 0.000 0.956 61 K HN 0.691 nan 8.250 nan 0.000 0.495 62 A N 1.482 124.400 122.820 0.164 0.000 2.320 62 A HA 0.365 4.685 4.320 -0.000 0.000 0.334 62 A C -0.330 177.379 177.584 0.207 0.000 1.147 62 A CA -0.790 51.353 52.037 0.177 0.000 0.820 62 A CB 0.949 20.012 19.000 0.105 0.000 1.218 62 A HN 0.437 nan 8.150 nan 0.000 0.482 63 V N 2.107 122.127 119.914 0.177 0.000 2.788 63 V HA 0.007 4.127 4.120 -0.000 0.000 0.307 63 V C 1.360 177.482 176.094 0.048 0.000 1.069 63 V CA 0.466 62.814 62.300 0.079 0.000 1.173 63 V CB 1.116 32.968 31.823 0.049 0.000 0.925 63 V HN 0.726 nan 8.190 nan 0.000 0.492 64 V N 3.079 122.999 119.914 0.011 0.000 2.391 64 V HA 0.139 4.258 4.120 -0.000 0.000 0.237 64 V C 0.671 176.767 176.094 0.003 0.000 1.046 64 V CA 1.211 63.519 62.300 0.014 0.000 1.053 64 V CB 0.015 31.843 31.823 0.008 0.000 0.704 64 V HN 0.982 nan 8.190 nan 0.000 0.475 65 E N -0.651 119.541 120.200 -0.013 0.000 2.390 65 E HA 0.429 4.779 4.350 -0.000 0.000 0.277 65 E C -1.844 174.743 176.600 -0.022 0.000 0.939 65 E CA -0.519 55.874 56.400 -0.013 0.000 0.769 65 E CB 2.824 32.517 29.700 -0.013 0.000 1.251 65 E HN -0.003 nan 8.360 nan 0.000 0.450 66 V N 6.621 126.524 119.914 -0.018 0.000 2.311 66 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 66 V C 0.750 176.828 176.094 -0.028 0.000 1.022 66 V CA -0.282 62.004 62.300 -0.023 0.000 0.830 66 V CB 0.517 32.330 31.823 -0.018 0.000 1.012 66 V HN 0.863 nan 8.190 nan 0.000 0.452 67 L N 4.051 125.254 121.223 -0.033 0.000 2.201 67 L HA 0.131 4.471 4.340 -0.000 0.000 0.212 67 L C 0.486 177.328 176.870 -0.048 0.000 1.105 67 L CA 0.925 55.742 54.840 -0.039 0.000 0.775 67 L CB -0.136 41.898 42.059 -0.042 0.000 0.913 67 L HN 0.597 nan 8.230 nan 0.000 0.440 68 D N -1.420 118.948 120.400 -0.053 0.000 2.362 68 D HA 0.217 4.857 4.640 -0.000 0.000 0.247 68 D C 0.484 176.752 176.300 -0.053 0.000 1.050 68 D CA -0.136 53.826 54.000 -0.062 0.000 0.839 68 D CB 2.254 43.003 40.800 -0.085 0.000 1.283 68 D HN -0.193 nan 8.370 nan 0.000 0.477 69 S N 0.954 116.624 115.700 -0.051 0.000 2.388 69 S HA -0.018 4.452 4.470 -0.000 0.000 0.223 69 S C 0.633 175.203 174.600 -0.051 0.000 1.034 69 S CA 0.641 58.815 58.200 -0.043 0.000 0.963 69 S CB 0.356 63.534 63.200 -0.037 0.000 0.827 69 S HN 0.402 nan 8.310 nan 0.000 0.481 70 E N 0.247 120.411 120.200 -0.060 0.000 2.336 70 E HA 0.485 4.835 4.350 -0.000 0.000 0.267 70 E C -3.037 173.512 176.600 -0.086 0.000 0.906 70 E CA -2.593 53.767 56.400 -0.067 0.000 0.781 70 E CB 0.927 30.594 29.700 -0.054 0.000 1.261 70 E HN -0.175 nan 8.360 nan 0.000 0.436 71 P HA -0.067 nan 4.420 nan 0.000 0.258 71 P C 0.624 177.866 177.300 -0.096 0.000 1.187 71 P CA 0.269 63.300 63.100 -0.115 0.000 0.767 71 P CB 0.526 32.149 31.700 -0.127 0.000 0.770 72 V N 4.805 124.613 119.914 -0.177 0.000 2.867 72 V HA -0.114 4.006 4.120 -0.000 0.000 0.260 72 V C 0.442 176.357 176.094 -0.299 0.000 1.099 72 V CA 1.429 63.558 62.300 -0.285 0.000 1.122 72 V CB -0.695 30.857 31.823 -0.451 0.000 0.708 72 V HN 0.284 nan 8.190 nan 0.000 0.490 73 F N -0.026 119.943 119.950 0.031 0.000 2.432 73 F HA 0.439 4.966 4.527 -0.000 0.000 0.329 73 F C 0.863 176.725 175.800 0.104 0.000 1.076 73 F CA -0.762 57.311 58.000 0.122 0.000 1.018 73 F CB 1.352 40.551 39.000 0.332 0.000 1.201 73 F HN -0.257 nan 8.300 nan 0.000 0.489 74 T N 0.331 115.090 114.554 0.342 0.000 2.910 74 T HA 0.031 4.381 4.350 -0.000 0.000 0.293 74 T C 0.895 175.765 174.700 0.283 0.000 1.015 74 T CA -0.191 62.051 62.100 0.237 0.000 1.094 74 T CB 0.815 69.791 68.868 0.179 0.000 0.968 74 T HN 0.605 nan 8.240 nan 0.000 0.521 75 H N 1.918 121.071 119.070 0.137 0.000 2.394 75 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 75 H C 2.092 177.528 175.328 0.181 0.000 1.113 75 H CA 2.407 58.542 56.048 0.145 0.000 1.277 75 H CB -0.031 29.777 29.762 0.078 0.000 1.370 75 H HN 0.489 nan 8.280 nan 0.000 0.506 76 S N -1.059 114.712 115.700 0.119 0.000 2.335 76 S HA -0.114 4.356 4.470 -0.000 0.000 0.217 76 S C 2.474 177.104 174.600 0.049 0.000 1.032 76 S CA 1.075 59.300 58.200 0.041 0.000 0.985 76 S CB -0.486 62.751 63.200 0.063 0.000 0.896 76 S HN 0.266 nan 8.310 nan 0.000 0.445 77 V N 1.872 121.852 119.914 0.109 0.000 2.278 77 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 77 V C 1.950 178.074 176.094 0.049 0.000 1.062 77 V CA 1.923 64.284 62.300 0.103 0.000 1.038 77 V CB -0.915 31.023 31.823 0.192 0.000 0.646 77 V HN 0.655 nan 8.190 nan 0.000 0.447 78 W N 1.132 122.391 121.300 -0.068 0.000 2.332 78 W HA -0.240 4.420 4.660 -0.000 0.000 0.321 78 W C 2.815 179.268 176.519 -0.111 0.000 1.219 78 W CA 2.263 59.530 57.345 -0.130 0.000 1.277 78 W CB -0.400 29.028 29.460 -0.054 0.000 1.161 78 W HN 0.139 nan 8.180 nan 0.000 0.476 79 R N 0.236 120.720 120.500 -0.025 0.000 2.103 79 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 79 R C 2.524 178.788 176.300 -0.060 0.000 1.142 79 R CA 2.068 58.115 56.100 -0.089 0.000 0.960 79 R CB -0.770 29.470 30.300 -0.101 0.000 0.858 79 R HN 0.286 nan 8.270 nan 0.000 0.439 80 L N 0.410 121.616 121.223 -0.029 0.000 1.976 80 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 80 L C 2.456 179.403 176.870 0.129 0.000 1.071 80 L CA 1.375 56.273 54.840 0.097 0.000 0.746 80 L CB -0.499 41.603 42.059 0.071 0.000 0.890 80 L HN 0.253 nan 8.230 nan 0.000 0.432 81 L N -0.562 120.602 121.223 -0.097 0.000 1.978 81 L HA -0.320 4.020 4.340 -0.000 0.000 0.218 81 L C 2.571 179.284 176.870 -0.261 0.000 1.075 81 L CA 1.568 56.273 54.840 -0.224 0.000 0.767 81 L CB -0.730 41.034 42.059 -0.492 0.000 0.890 81 L HN 0.280 nan 8.230 nan 0.000 0.434 82 L N -1.632 119.337 121.223 -0.423 0.000 2.042 82 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 82 L C 2.474 179.254 176.870 -0.150 0.000 1.076 82 L CA 1.732 56.366 54.840 -0.344 0.000 0.749 82 L CB -0.609 41.213 42.059 -0.395 0.000 0.893 82 L HN 0.475 nan 8.230 nan 0.000 0.432 83 W N 0.810 121.992 121.300 -0.196 0.000 2.378 83 W HA -0.202 4.458 4.660 -0.000 0.000 0.313 83 W C 2.573 179.045 176.519 -0.078 0.000 1.197 83 W CA 1.683 58.947 57.345 -0.135 0.000 1.304 83 W CB -0.395 28.978 29.460 -0.145 0.000 1.148 83 W HN 0.084 nan 8.180 nan 0.000 0.494 84 A N 1.069 123.699 122.820 -0.318 0.000 1.917 84 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 84 A C 2.134 179.586 177.584 -0.220 0.000 1.182 84 A CA 3.009 54.807 52.037 -0.398 0.000 0.633 84 A CB -1.621 17.437 19.000 0.096 0.000 0.819 84 A HN 0.544 nan 8.150 nan 0.000 0.448 85 A N -0.381 122.346 122.820 -0.154 0.000 1.902 85 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 85 A C 1.949 179.405 177.584 -0.213 0.000 1.181 85 A CA 2.105 54.091 52.037 -0.086 0.000 0.623 85 A CB -0.528 18.421 19.000 -0.086 0.000 0.818 85 A HN 0.556 nan 8.150 nan 0.000 0.443 86 D N -1.717 118.496 120.400 -0.312 0.000 2.085 86 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 86 D C 1.808 177.791 176.300 -0.529 0.000 0.981 86 D CA 1.346 55.126 54.000 -0.366 0.000 0.834 86 D CB -0.500 40.141 40.800 -0.265 0.000 0.992 86 D HN 0.393 nan 8.370 nan 0.000 0.457 87 Y N -0.119 119.690 120.300 -0.819 0.000 2.256 87 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 87 Y C 1.319 176.777 175.900 -0.738 0.000 1.155 87 Y CA 1.673 59.228 58.100 -0.910 0.000 1.203 87 Y CB -0.354 37.205 38.460 -1.502 0.000 0.980 87 Y HN 0.129 nan 8.280 nan 0.000 0.530 88 Y N -1.714 118.313 120.300 -0.454 0.000 2.507 88 Y HA 0.183 4.733 4.550 -0.000 0.000 0.254 88 Y C -0.063 175.553 175.900 -0.474 0.000 1.171 88 Y CA -0.044 57.801 58.100 -0.425 0.000 1.238 88 Y CB -0.098 38.141 38.460 -0.368 0.000 1.148 88 Y HN 0.111 nan 8.280 nan 0.000 0.525 89 H N -0.098 118.728 119.070 -0.408 0.000 2.827 89 H HA -0.176 4.380 4.556 -0.000 0.000 0.330 89 H C -0.912 174.230 175.328 -0.310 0.000 1.236 89 H CA 0.343 56.206 56.048 -0.309 0.000 1.165 89 H CB -2.116 27.501 29.762 -0.242 0.000 1.532 89 H HN 0.379 nan 8.280 nan 0.000 0.434 90 H N -0.587 118.505 119.070 0.037 0.000 2.495 90 H HA 0.307 4.863 4.556 -0.000 0.000 0.348 90 H C -2.148 173.184 175.328 0.007 0.000 1.113 90 H CA -2.556 53.512 56.048 0.034 0.000 1.195 90 H CB 1.372 31.154 29.762 0.034 0.000 1.521 90 H HN 0.108 nan 8.280 nan 0.000 0.509 91 P HA -0.080 nan 4.420 nan 0.000 0.261 91 P C 1.377 178.717 177.300 0.067 0.000 1.183 91 P CA -0.010 63.141 63.100 0.086 0.000 0.761 91 P CB 0.814 32.560 31.700 0.076 0.000 0.785 92 I N 3.837 124.433 120.570 0.043 0.000 2.264 92 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 92 I C 1.974 178.121 176.117 0.050 0.000 1.111 92 I CA 2.051 63.359 61.300 0.013 0.000 1.382 92 I CB -1.308 36.693 38.000 0.002 0.000 1.060 92 I HN 0.471 nan 8.210 nan 0.000 0.418 93 G N 0.242 109.088 108.800 0.078 0.000 2.418 93 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 93 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 93 G C 1.468 176.412 174.900 0.074 0.000 1.158 93 G CA 0.919 46.077 45.100 0.097 0.000 0.771 93 G HN 0.428 nan 8.290 nan 0.000 0.545 94 D N 0.466 120.860 120.400 -0.010 0.000 2.097 94 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 94 D C 2.686 178.957 176.300 -0.049 0.000 0.989 94 D CA 1.210 55.153 54.000 -0.096 0.000 0.827 94 D CB -0.368 40.417 40.800 -0.025 0.000 0.966 94 D HN 0.191 nan 8.370 nan 0.000 0.456 95 V N 1.038 120.969 119.914 0.029 0.000 2.270 95 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 95 V C 2.933 179.052 176.094 0.041 0.000 1.043 95 V CA 1.247 63.569 62.300 0.037 0.000 1.014 95 V CB -0.607 31.213 31.823 -0.005 0.000 0.645 95 V HN 0.251 nan 8.190 nan 0.000 0.447 96 L N -1.226 120.010 121.223 0.021 0.000 2.013 96 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 96 L C 2.427 179.394 176.870 0.162 0.000 1.073 96 L CA 1.866 56.721 54.840 0.025 0.000 0.753 96 L CB -0.599 41.505 42.059 0.076 0.000 0.890 96 L HN 0.266 nan 8.230 nan 0.000 0.432 97 F N -1.380 118.598 119.950 0.046 0.000 2.407 97 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 97 F C 2.579 178.420 175.800 0.069 0.000 1.097 97 F CA 0.811 58.836 58.000 0.042 0.000 1.422 97 F CB -0.441 38.517 39.000 -0.070 0.000 1.067 97 F HN 0.120 nan 8.300 nan 0.000 0.539 98 H N -0.663 118.522 119.070 0.191 0.000 2.343 98 H HA 0.131 4.687 4.556 0.000 0.000 0.303 98 H C 2.345 177.725 175.328 0.088 0.000 1.068 98 H CA 1.170 57.282 56.048 0.106 0.000 1.359 98 H CB -0.785 29.008 29.762 0.052 0.000 1.402 98 H HN 0.174 nan 8.280 nan 0.000 0.515 99 A N 1.090 124.048 122.820 0.231 0.000 2.019 99 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 99 A C 2.458 180.175 177.584 0.222 0.000 1.164 99 A CA 0.951 53.095 52.037 0.179 0.000 0.644 99 A CB -0.730 18.346 19.000 0.126 0.000 0.805 99 A HN 0.263 nan 8.150 nan 0.000 0.449 100 L N 0.471 121.848 121.223 0.257 0.000 1.978 100 L HA -0.137 4.203 4.340 -0.000 0.000 0.218 100 L C -0.536 176.373 176.870 0.065 0.000 1.075 100 L CA 2.779 57.712 54.840 0.155 0.000 0.767 100 L CB -1.381 40.664 42.059 -0.022 0.000 0.890 100 L HN 0.161 nan 8.230 nan 0.000 0.434 101 P HA -0.175 nan 4.420 nan 0.000 0.214 101 P C 1.870 179.197 177.300 0.045 0.000 1.163 101 P CA 1.490 64.617 63.100 0.045 0.000 0.889 101 P CB 0.021 31.759 31.700 0.063 0.000 0.790 102 I N -1.140 119.469 120.570 0.064 0.000 2.032 102 I HA -0.269 3.901 4.170 -0.000 0.000 0.228 102 I C 2.424 178.577 176.117 0.061 0.000 1.030 102 I CA 1.600 62.934 61.300 0.055 0.000 1.318 102 I CB -1.413 36.623 38.000 0.061 0.000 1.049 102 I HN -0.159 nan 8.210 nan 0.000 0.387 103 L N -0.537 120.742 121.223 0.094 0.000 2.119 103 L HA -0.352 3.988 4.340 -0.000 0.000 0.226 103 L C 2.434 179.339 176.870 0.057 0.000 1.093 103 L CA 1.686 56.587 54.840 0.101 0.000 0.806 103 L CB -0.866 41.306 42.059 0.189 0.000 0.902 103 L HN 0.365 nan 8.230 nan 0.000 0.444 104 L N -1.474 119.766 121.223 0.028 0.000 2.034 104 L HA -0.090 4.250 4.340 -0.000 0.000 0.203 104 L C 1.978 178.848 176.870 0.001 0.000 1.074 104 L CA 0.608 55.444 54.840 -0.006 0.000 0.748 104 L CB -0.343 41.691 42.059 -0.041 0.000 0.905 104 L HN 0.221 nan 8.230 nan 0.000 0.439 105 R N 0.000 120.503 120.500 0.005 0.000 2.786 105 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 105 R CA 0.000 56.103 56.100 0.005 0.000 0.921 105 R CB 0.000 30.304 30.300 0.006 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535