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 3lo5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKNALT IQLIQNHFVX XXXXXXXDSY RKQVVIDGET DATA SEQUENCE CLLDILDXXX XXXXXXXXXX XMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 T N 2.898 117.410 114.554 -0.071 0.000 2.930 2 T HA 0.243 4.594 4.350 0.001 0.000 0.306 2 T C -0.449 174.118 174.700 -0.221 0.000 1.045 2 T CA -0.118 61.874 62.100 -0.179 0.000 1.134 2 T CB 0.743 69.485 68.868 -0.209 0.000 0.961 2 T HN 0.612 nan 8.240 nan 0.000 0.545 3 E N 1.769 121.765 120.200 -0.339 0.000 2.216 3 E HA 0.306 4.657 4.350 0.001 0.000 0.260 3 E C -1.555 174.840 176.600 -0.341 0.000 0.880 3 E CA -0.730 55.533 56.400 -0.228 0.000 0.765 3 E CB 0.812 30.441 29.700 -0.118 0.000 1.174 3 E HN 0.625 nan 8.360 nan 0.000 0.417 4 Y N 3.010 123.295 120.300 -0.026 0.000 2.353 4 Y HA 0.303 4.853 4.550 0.001 0.000 0.340 4 Y C -0.031 175.849 175.900 -0.034 0.000 0.972 4 Y CA -0.831 57.251 58.100 -0.029 0.000 1.157 4 Y CB 1.321 39.767 38.460 -0.024 0.000 1.157 4 Y HN 0.230 nan 8.280 nan 0.000 0.495 5 K N 5.413 125.848 120.400 0.059 0.000 2.263 5 K HA 0.426 4.747 4.320 0.001 0.000 0.282 5 K C -1.028 175.540 176.600 -0.053 0.000 1.089 5 K CA -0.130 56.157 56.287 -0.001 0.000 0.907 5 K CB 0.527 33.004 32.500 -0.038 0.000 1.148 5 K HN 0.553 nan 8.250 nan 0.000 0.470 6 L N 3.135 124.346 121.223 -0.020 0.000 2.317 6 L HA 0.534 4.875 4.340 0.001 0.000 0.281 6 L C -0.337 176.483 176.870 -0.083 0.000 1.024 6 L CA -1.339 53.466 54.840 -0.058 0.000 0.810 6 L CB 1.506 43.624 42.059 0.098 0.000 1.240 6 L HN 0.213 nan 8.230 nan 0.000 0.427 7 V N 3.129 122.908 119.914 -0.226 0.000 2.555 7 V HA 0.431 4.552 4.120 0.001 0.000 0.302 7 V C -0.068 176.050 176.094 0.040 0.000 1.038 7 V CA -0.716 61.527 62.300 -0.095 0.000 0.887 7 V CB 2.343 34.074 31.823 -0.154 0.000 0.991 7 V HN 0.445 nan 8.190 nan 0.000 0.434 8 V N 5.408 125.377 119.914 0.092 0.000 2.347 8 V HA 0.607 4.728 4.120 0.001 0.000 0.280 8 V C -0.029 176.101 176.094 0.061 0.000 1.021 8 V CA -0.449 61.892 62.300 0.069 0.000 0.847 8 V CB 1.515 33.380 31.823 0.071 0.000 0.990 8 V HN 0.773 nan 8.190 nan 0.000 0.444 9 V N 2.007 121.934 119.914 0.021 0.000 3.046 9 V HA 1.162 5.283 4.120 0.001 0.000 0.316 9 V C 0.093 175.982 176.094 -0.341 0.000 1.104 9 V CA -0.106 62.131 62.300 -0.104 0.000 1.006 9 V CB 1.583 33.392 31.823 -0.024 0.000 1.058 9 V HN 1.440 nan 8.190 nan 0.000 0.440 10 G N 0.284 108.626 108.800 -0.763 0.000 2.345 10 G HA2 0.605 4.566 3.960 0.001 0.000 0.310 10 G HA3 0.605 4.566 3.960 0.001 0.000 0.310 10 G C -0.359 174.254 174.900 -0.478 0.000 1.476 10 G CA -0.147 44.455 45.100 -0.830 0.000 0.978 10 G HN 2.018 nan 8.290 nan 0.000 0.656 11 A N -0.449 122.288 122.820 -0.138 0.000 2.547 11 A HA 0.575 4.896 4.320 0.001 0.000 0.233 11 A C 1.398 179.029 177.584 0.077 0.000 1.067 11 A CA 1.159 53.275 52.037 0.132 0.000 0.763 11 A CB 0.014 19.126 19.000 0.186 0.000 1.007 11 A HN 2.378 nan 8.150 nan 0.000 0.506 12 G N -0.448 108.415 108.800 0.105 0.000 2.380 12 G HA2 0.528 4.489 3.960 0.001 0.000 0.242 12 G HA3 0.528 4.489 3.960 0.001 0.000 0.242 12 G C 1.175 176.117 174.900 0.071 0.000 1.298 12 G CA 0.409 45.556 45.100 0.078 0.000 0.878 12 G HN 2.351 nan 8.290 nan 0.000 0.542 13 G N -0.020 108.816 108.800 0.059 0.000 2.175 13 G HA2 -0.210 3.750 3.960 0.001 0.000 0.244 13 G HA3 -0.210 3.750 3.960 0.001 0.000 0.244 13 G C 1.206 176.143 174.900 0.062 0.000 0.982 13 G CA 0.743 45.879 45.100 0.060 0.000 0.641 13 G HN 1.921 nan 8.290 nan 0.000 0.527 14 V N -2.094 117.854 119.914 0.056 0.000 3.041 14 V HA 0.536 4.657 4.120 0.001 0.000 0.260 14 V C 1.901 178.012 176.094 0.029 0.000 1.105 14 V CA 1.692 64.021 62.300 0.048 0.000 1.125 14 V CB -0.122 31.730 31.823 0.048 0.000 0.730 14 V HN 2.258 nan 8.190 nan 0.000 0.479 15 G N 0.201 109.024 108.800 0.038 0.000 2.141 15 G HA2 -0.198 3.763 3.960 0.001 0.000 0.164 15 G HA3 -0.198 3.763 3.960 0.001 0.000 0.164 15 G C 0.529 175.449 174.900 0.034 0.000 1.009 15 G CA 0.264 45.394 45.100 0.051 0.000 0.677 15 G HN 0.460 nan 8.290 nan 0.000 0.508 16 K N 0.067 120.480 120.400 0.021 0.000 2.044 16 K HA -0.124 4.197 4.320 0.001 0.000 0.210 16 K C 2.151 178.771 176.600 0.034 0.000 1.049 16 K CA 1.451 57.752 56.287 0.023 0.000 0.927 16 K CB -0.215 32.296 32.500 0.019 0.000 0.713 16 K HN 0.436 nan 8.250 nan 0.000 0.443 17 N N 0.678 119.392 118.700 0.024 0.000 2.142 17 N HA -0.142 4.599 4.740 0.001 0.000 0.186 17 N C 1.831 177.314 175.510 -0.045 0.000 1.023 17 N CA 1.163 54.209 53.050 -0.007 0.000 0.852 17 N CB 0.032 38.525 38.487 0.010 0.000 0.998 17 N HN 0.165 nan 8.380 nan 0.000 0.424 18 A N 1.637 124.456 122.820 -0.003 0.000 1.902 18 A HA -0.071 4.250 4.320 0.001 0.000 0.217 18 A C 2.391 180.006 177.584 0.051 0.000 1.181 18 A CA 0.799 52.850 52.037 0.024 0.000 0.623 18 A CB -0.707 18.386 19.000 0.154 0.000 0.818 18 A HN 0.319 nan 8.150 nan 0.000 0.443 19 L N -0.726 120.539 121.223 0.070 0.000 2.042 19 L HA -0.186 4.155 4.340 0.001 0.000 0.210 19 L C 2.829 179.768 176.870 0.115 0.000 1.076 19 L CA 1.853 56.766 54.840 0.122 0.000 0.749 19 L CB -0.838 41.298 42.059 0.129 0.000 0.893 19 L HN 0.370 nan 8.230 nan 0.000 0.432 20 T N -0.045 114.516 114.554 0.012 0.000 2.737 20 T HA -0.116 4.235 4.350 0.001 0.000 0.265 20 T C 1.937 176.391 174.700 -0.410 0.000 1.038 20 T CA 1.042 63.003 62.100 -0.231 0.000 1.144 20 T CB -0.060 68.597 68.868 -0.351 0.000 0.866 20 T HN 0.069 nan 8.240 nan 0.000 0.434 21 I N 1.530 121.881 120.570 -0.365 0.000 2.286 21 I HA -0.130 4.041 4.170 0.001 0.000 0.248 21 I C 2.573 178.491 176.117 -0.331 0.000 1.115 21 I CA 1.350 62.426 61.300 -0.373 0.000 1.392 21 I CB -1.299 36.527 38.000 -0.290 0.000 1.065 21 I HN 0.247 nan 8.210 nan 0.000 0.418 22 Q N 1.037 120.719 119.800 -0.197 0.000 2.124 22 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 22 Q C 2.113 178.016 176.000 -0.162 0.000 0.977 22 Q CA 1.506 57.231 55.803 -0.130 0.000 0.850 22 Q CB -0.460 28.276 28.738 -0.003 0.000 0.901 22 Q HN 0.425 nan 8.270 nan 0.000 0.429 23 L N -0.482 120.612 121.223 -0.215 0.000 2.005 23 L HA -0.114 4.227 4.340 0.001 0.000 0.207 23 L C 1.854 178.569 176.870 -0.258 0.000 1.072 23 L CA 1.540 56.205 54.840 -0.293 0.000 0.744 23 L CB -0.567 41.105 42.059 -0.644 0.000 0.895 23 L HN 0.256 nan 8.230 nan 0.000 0.433 24 I N -0.472 119.924 120.570 -0.290 0.000 2.141 24 I HA -0.222 3.949 4.170 0.001 0.000 0.236 24 I C 2.337 178.364 176.117 -0.150 0.000 1.071 24 I CA 1.513 62.694 61.300 -0.200 0.000 1.345 24 I CB -1.543 36.341 38.000 -0.193 0.000 1.066 24 I HN 0.430 nan 8.210 nan 0.000 0.406 25 Q N -0.040 119.628 119.800 -0.219 0.000 2.360 25 Q HA 0.024 4.365 4.340 0.001 0.000 0.202 25 Q C 0.157 176.051 176.000 -0.177 0.000 0.915 25 Q CA 0.156 55.839 55.803 -0.199 0.000 0.943 25 Q CB 0.051 28.599 28.738 -0.317 0.000 1.064 25 Q HN 0.487 nan 8.270 nan 0.000 0.511 26 N N 0.350 118.939 118.700 -0.186 0.000 2.776 26 N HA -0.183 4.558 4.740 0.001 0.000 0.250 26 N C -1.283 174.241 175.510 0.023 0.000 1.112 26 N CA 1.152 54.162 53.050 -0.067 0.000 0.733 26 N CB -1.092 37.393 38.487 -0.003 0.000 1.097 26 N HN 0.661 nan 8.380 nan 0.000 0.558 27 H N -3.036 116.042 119.070 0.014 0.000 3.037 27 H HA 0.572 5.128 4.556 0.001 0.000 0.355 27 H C -1.533 173.853 175.328 0.097 0.000 1.263 27 H CA -1.077 55.001 56.048 0.051 0.000 1.129 27 H CB 0.314 30.093 29.762 0.027 0.000 1.861 27 H HN 0.018 nan 8.280 nan 0.000 0.546 28 F N 2.320 122.369 119.950 0.166 0.000 2.458 28 F HA 0.775 5.302 4.527 0.001 0.000 0.336 28 F C -0.914 174.968 175.800 0.136 0.000 1.114 28 F CA 0.034 58.091 58.000 0.096 0.000 0.987 28 F CB 0.674 39.695 39.000 0.035 0.000 1.130 28 F HN 0.888 nan 8.300 nan 0.000 0.458 39 S N 2.176 117.698 115.700 -0.296 0.000 2.713 39 S HA 0.827 5.298 4.470 0.001 0.000 0.283 39 S C -1.225 173.067 174.600 -0.513 0.000 1.161 39 S CA -0.266 57.797 58.200 -0.229 0.000 0.999 39 S CB 0.532 63.672 63.200 -0.100 0.000 1.039 39 S HN 0.341 nan 8.310 nan 0.000 0.548 40 Y N 0.426 120.715 120.300 -0.019 0.000 2.504 40 Y HA 0.553 5.103 4.550 0.001 0.000 0.344 40 Y C -0.097 175.780 175.900 -0.038 0.000 1.023 40 Y CA -0.868 57.211 58.100 -0.035 0.000 1.020 40 Y CB 1.851 40.278 38.460 -0.055 0.000 1.282 40 Y HN 0.517 nan 8.280 nan 0.000 0.454 41 R N 2.359 122.921 120.500 0.102 0.000 2.502 41 R HA 0.439 4.780 4.340 0.001 0.000 0.298 41 R C -1.343 174.978 176.300 0.034 0.000 1.018 41 R CA -0.918 55.211 56.100 0.047 0.000 0.899 41 R CB 2.326 32.636 30.300 0.017 0.000 1.181 41 R HN 0.489 nan 8.270 nan 0.000 0.444 42 K N 2.606 123.015 120.400 0.015 0.000 2.376 42 K HA 0.184 4.504 4.320 0.001 0.000 0.257 42 K C -1.077 175.527 176.600 0.007 0.000 0.939 42 K CA -0.596 55.691 56.287 0.001 0.000 0.809 42 K CB 2.116 34.598 32.500 -0.031 0.000 1.121 42 K HN 0.516 nan 8.250 nan 0.000 0.425 43 Q N 3.392 123.197 119.800 0.008 0.000 2.288 43 Q HA 0.377 4.717 4.340 0.001 0.000 0.258 43 Q C -1.478 174.528 176.000 0.008 0.000 0.957 43 Q CA -0.408 55.400 55.803 0.009 0.000 0.919 43 Q CB 1.383 30.125 28.738 0.007 0.000 1.185 43 Q HN 0.440 nan 8.270 nan 0.000 0.408 44 V N 3.968 123.883 119.914 0.001 0.000 3.077 44 V HA 0.421 4.542 4.120 0.001 0.000 0.299 44 V C -1.506 174.561 176.094 -0.045 0.000 1.276 44 V CA -0.762 61.533 62.300 -0.008 0.000 0.993 44 V CB 2.599 34.426 31.823 0.008 0.000 1.076 44 V HN 0.602 nan 8.190 nan 0.000 0.434 45 V N 7.083 126.972 119.914 -0.041 0.000 2.385 45 V HA 0.519 4.640 4.120 0.001 0.000 0.269 45 V C -0.018 175.997 176.094 -0.131 0.000 1.043 45 V CA -0.117 62.149 62.300 -0.058 0.000 0.906 45 V CB 1.008 32.819 31.823 -0.019 0.000 0.995 45 V HN 0.618 nan 8.190 nan 0.000 0.467 46 I N 4.187 124.647 120.570 -0.183 0.000 2.410 46 I HA 0.425 4.596 4.170 0.001 0.000 0.286 46 I C -0.178 175.859 176.117 -0.134 0.000 1.009 46 I CA -0.574 60.562 61.300 -0.273 0.000 1.111 46 I CB 1.642 39.349 38.000 -0.488 0.000 1.262 46 I HN 0.571 nan 8.210 nan 0.000 0.443 47 D N 5.405 125.757 120.400 -0.080 0.000 2.708 47 D HA -0.199 4.442 4.640 0.001 0.000 0.236 47 D C 1.161 177.448 176.300 -0.022 0.000 1.146 47 D CA 1.589 55.568 54.000 -0.035 0.000 0.662 47 D CB -0.955 39.824 40.800 -0.035 0.000 1.059 47 D HN 1.163 nan 8.370 nan 0.000 0.428 48 G N -0.123 108.665 108.800 -0.020 0.000 2.234 48 G HA2 -0.374 3.587 3.960 0.001 0.000 0.260 48 G HA3 -0.374 3.587 3.960 0.001 0.000 0.260 48 G C 0.135 175.031 174.900 -0.007 0.000 0.987 48 G CA 0.525 45.619 45.100 -0.009 0.000 0.625 48 G HN 0.570 nan 8.290 nan 0.000 0.532 49 E N 1.484 121.677 120.200 -0.012 0.000 2.167 49 E HA 0.473 4.824 4.350 0.001 0.000 0.284 49 E C -0.271 176.329 176.600 -0.001 0.000 1.016 49 E CA -0.231 56.172 56.400 0.005 0.000 0.817 49 E CB 0.449 30.166 29.700 0.029 0.000 1.080 49 E HN 0.129 nan 8.360 nan 0.000 0.397 50 T N 4.398 118.956 114.554 0.006 0.000 2.779 50 T HA 0.242 4.593 4.350 0.001 0.000 0.296 50 T C -0.126 174.587 174.700 0.022 0.000 0.938 50 T CA -0.440 61.662 62.100 0.004 0.000 1.119 50 T CB -0.442 68.427 68.868 0.002 0.000 0.891 50 T HN 0.546 nan 8.240 nan 0.000 0.526 51 C N 3.038 122.358 119.300 0.032 0.000 3.236 51 C HA 0.875 5.336 4.460 0.001 0.000 0.312 51 C C -0.994 174.033 174.990 0.061 0.000 1.374 51 C CA -1.376 57.688 59.018 0.077 0.000 1.455 51 C CB 0.514 28.396 27.740 0.236 0.000 1.834 51 C HN 0.702 nan 8.230 nan 0.000 0.460 52 L N 1.566 122.831 121.223 0.071 0.000 2.319 52 L HA 0.658 4.999 4.340 0.001 0.000 0.281 52 L C -0.664 176.259 176.870 0.088 0.000 1.005 52 L CA -0.659 54.211 54.840 0.050 0.000 0.828 52 L CB 0.903 42.971 42.059 0.014 0.000 1.227 52 L HN 0.752 nan 8.230 nan 0.000 0.415 53 L N 4.453 125.718 121.223 0.071 0.000 2.278 53 L HA 0.360 4.701 4.340 0.001 0.000 0.287 53 L C -0.455 176.447 176.870 0.053 0.000 1.072 53 L CA -0.344 54.543 54.840 0.078 0.000 0.819 53 L CB 0.884 42.963 42.059 0.032 0.000 1.176 53 L HN 0.551 nan 8.230 nan 0.000 0.435 54 D N 4.933 125.371 120.400 0.063 0.000 2.473 54 D HA 0.354 4.995 4.640 0.001 0.000 0.226 54 D C -0.350 175.987 176.300 0.062 0.000 1.089 54 D CA -0.282 53.748 54.000 0.049 0.000 0.883 54 D CB 0.704 41.519 40.800 0.024 0.000 1.029 54 D HN 0.275 nan 8.370 nan 0.000 0.517 55 I N 4.013 124.640 120.570 0.096 0.000 2.291 55 I HA 0.261 4.432 4.170 0.001 0.000 0.290 55 I C 1.670 177.883 176.117 0.160 0.000 1.050 55 I CA -0.602 60.777 61.300 0.132 0.000 1.245 55 I CB 0.879 38.960 38.000 0.135 0.000 1.405 55 I HN 0.215 nan 8.210 nan 0.000 0.478 56 L N 5.492 126.775 121.223 0.101 0.000 2.296 56 L HA 0.125 4.466 4.340 0.001 0.000 0.219 56 L C 1.123 178.076 176.870 0.139 0.000 1.196 56 L CA 0.916 55.810 54.840 0.090 0.000 2.661 56 L CB -0.528 41.564 42.059 0.055 0.000 2.461 56 L HN 0.521 nan 8.230 nan 0.000 1.064 73 R N 0.536 121.118 120.500 0.137 0.000 3.872 73 R HA -0.072 4.269 4.340 0.001 0.000 0.341 73 R C -1.174 175.167 176.300 0.068 0.000 1.172 73 R CA 1.295 57.448 56.100 0.088 0.000 0.901 73 R CB -2.362 27.985 30.300 0.079 0.000 1.422 73 R HN 0.399 nan 8.270 nan 0.000 0.523 74 T N -0.619 113.971 114.554 0.061 0.000 3.143 74 T HA 0.576 4.927 4.350 0.001 0.000 0.312 74 T C 0.096 174.816 174.700 0.034 0.000 0.986 74 T CA -0.015 62.138 62.100 0.087 0.000 1.024 74 T CB 1.464 70.377 68.868 0.076 0.000 1.030 74 T HN 0.351 nan 8.240 nan 0.000 0.448 75 G N 1.415 110.214 108.800 -0.002 0.000 2.477 75 G HA2 0.495 4.456 3.960 0.001 0.000 0.304 75 G HA3 0.495 4.456 3.960 0.001 0.000 0.304 75 G C 0.346 175.102 174.900 -0.240 0.000 1.175 75 G CA -0.533 44.418 45.100 -0.250 0.000 0.907 75 G HN 0.758 nan 8.290 nan 0.000 0.509 76 E N -0.497 119.559 120.200 -0.239 0.000 2.415 76 E HA 0.226 4.577 4.350 0.001 0.000 0.197 76 E C 1.012 177.514 176.600 -0.163 0.000 1.007 76 E CA 0.267 56.590 56.400 -0.128 0.000 0.890 76 E CB 0.864 30.543 29.700 -0.036 0.000 0.891 76 E HN 0.513 nan 8.360 nan 0.000 0.496 77 G N 0.480 109.081 108.800 -0.332 0.000 2.706 77 G HA2 0.537 4.498 3.960 0.001 0.000 0.297 77 G HA3 0.537 4.498 3.960 0.001 0.000 0.297 77 G C -1.568 173.057 174.900 -0.458 0.000 1.403 77 G CA -0.692 44.277 45.100 -0.217 0.000 0.954 77 G HN -0.035 nan 8.290 nan 0.000 0.500 78 F N 0.680 120.625 119.950 -0.009 0.000 2.518 78 F HA 0.459 4.988 4.527 0.002 0.000 0.323 78 F C -0.240 175.541 175.800 -0.032 0.000 1.129 78 F CA -0.868 57.125 58.000 -0.011 0.000 0.920 78 F CB 2.419 41.412 39.000 -0.013 0.000 1.160 78 F HN 0.169 nan 8.300 nan 0.000 0.440 79 L N 3.923 125.193 121.223 0.078 0.000 2.283 79 L HA 0.298 4.639 4.340 0.001 0.000 0.287 79 L C -0.599 176.291 176.870 0.033 0.000 1.073 79 L CA -0.100 54.729 54.840 -0.018 0.000 0.822 79 L CB 0.279 42.227 42.059 -0.186 0.000 1.186 79 L HN 0.689 nan 8.230 nan 0.000 0.436 80 C N 4.694 124.033 119.300 0.065 0.000 2.256 80 C HA 0.479 4.940 4.460 0.001 0.000 0.333 80 C C 0.392 175.443 174.990 0.101 0.000 1.183 80 C CA -0.992 58.069 59.018 0.071 0.000 1.692 80 C CB -0.323 27.488 27.740 0.117 0.000 2.274 80 C HN 0.465 nan 8.230 nan 0.000 0.509 81 V N 5.335 125.264 119.914 0.026 0.000 2.483 81 V HA 0.680 4.801 4.120 0.001 0.000 0.295 81 V C -0.101 176.077 176.094 0.140 0.000 1.035 81 V CA -0.335 61.979 62.300 0.023 0.000 0.896 81 V CB 1.091 32.878 31.823 -0.061 0.000 0.986 81 V HN 0.760 nan 8.190 nan 0.000 0.447 82 F N 2.087 122.089 119.950 0.087 0.000 2.664 82 F HA 0.998 5.526 4.527 0.002 0.000 0.329 82 F C -0.197 175.666 175.800 0.106 0.000 1.090 82 F CA -1.468 56.603 58.000 0.118 0.000 0.978 82 F CB 1.554 40.692 39.000 0.229 0.000 1.378 82 F HN 0.567 nan 8.300 nan 0.000 0.495 83 A N 1.322 124.267 122.820 0.208 0.000 2.330 83 A HA 0.604 4.925 4.320 0.001 0.000 0.327 83 A C 0.533 178.246 177.584 0.214 0.000 1.155 83 A CA -0.623 51.446 52.037 0.054 0.000 0.803 83 A CB 0.522 19.568 19.000 0.077 0.000 1.208 83 A HN 1.129 nan 8.150 nan 0.000 0.477 84 I N 0.261 120.875 120.570 0.072 0.000 3.176 84 I HA -0.031 4.139 4.170 0.001 0.000 0.275 84 I C 1.020 177.199 176.117 0.104 0.000 1.298 84 I CA 1.217 62.611 61.300 0.157 0.000 1.445 84 I CB -0.232 37.808 38.000 0.068 0.000 1.075 84 I HN 0.570 nan 8.210 nan 0.000 0.482 85 N N 0.839 119.590 118.700 0.085 0.000 2.251 85 N HA 0.016 4.756 4.740 0.001 0.000 0.217 85 N C -0.310 175.250 175.510 0.084 0.000 1.124 85 N CA -0.070 53.018 53.050 0.064 0.000 0.843 85 N CB -0.248 38.264 38.487 0.041 0.000 1.024 85 N HN 0.373 nan 8.380 nan 0.000 0.501 86 N N 0.404 119.182 118.700 0.131 0.000 2.675 86 N HA 0.138 4.879 4.740 0.001 0.000 0.254 86 N C -0.124 175.491 175.510 0.174 0.000 1.224 86 N CA -0.042 53.093 53.050 0.142 0.000 0.777 86 N CB 1.020 39.599 38.487 0.154 0.000 1.256 86 N HN -0.113 nan 8.380 nan 0.000 0.531 87 T N 1.297 115.924 114.554 0.122 0.000 2.665 87 T HA -0.185 4.165 4.350 0.001 0.000 0.268 87 T C 1.671 176.471 174.700 0.168 0.000 1.035 87 T CA 1.317 63.492 62.100 0.125 0.000 1.151 87 T CB 0.175 69.090 68.868 0.077 0.000 0.862 87 T HN 0.469 nan 8.240 nan 0.000 0.438 88 K N 0.897 121.376 120.400 0.132 0.000 2.097 88 K HA -0.134 4.186 4.320 0.001 0.000 0.206 88 K C 2.636 179.324 176.600 0.147 0.000 1.049 88 K CA 1.627 57.985 56.287 0.117 0.000 0.933 88 K CB -0.229 32.327 32.500 0.094 0.000 0.717 88 K HN 0.470 nan 8.250 nan 0.000 0.442 89 S N 0.122 115.938 115.700 0.193 0.000 2.399 89 S HA -0.180 4.290 4.470 0.001 0.000 0.231 89 S C 1.867 176.620 174.600 0.255 0.000 1.022 89 S CA 0.893 59.237 58.200 0.239 0.000 0.983 89 S CB -0.595 62.768 63.200 0.271 0.000 0.803 89 S HN 0.414 nan 8.310 nan 0.000 0.480 90 F N 2.909 122.866 119.950 0.011 0.000 2.113 90 F HA 0.076 4.603 4.527 0.001 0.000 0.297 90 F C 2.252 177.964 175.800 -0.148 0.000 1.103 90 F CA 1.642 59.459 58.000 -0.305 0.000 1.248 90 F CB -0.538 38.160 39.000 -0.504 0.000 0.999 90 F HN 0.247 nan 8.300 nan 0.000 0.475 91 E N -0.410 119.729 120.200 -0.101 0.000 2.204 91 E HA -0.195 4.155 4.350 0.001 0.000 0.195 91 E C 1.427 177.984 176.600 -0.072 0.000 0.990 91 E CA 1.180 57.489 56.400 -0.152 0.000 0.821 91 E CB -0.251 29.439 29.700 -0.018 0.000 0.750 91 E HN 0.446 nan 8.360 nan 0.000 0.477 92 D N 0.577 120.997 120.400 0.034 0.000 2.317 92 D HA -0.047 4.594 4.640 0.001 0.000 0.211 92 D C 1.814 178.249 176.300 0.225 0.000 0.966 92 D CA 0.250 54.325 54.000 0.125 0.000 0.876 92 D CB 0.058 41.003 40.800 0.242 0.000 0.927 92 D HN 0.103 nan 8.370 nan 0.000 0.519 93 I N 0.910 121.574 120.570 0.157 0.000 2.185 93 I HA -0.307 3.864 4.170 0.001 0.000 0.246 93 I C 2.278 178.504 176.117 0.182 0.000 1.088 93 I CA 1.423 62.843 61.300 0.200 0.000 1.347 93 I CB -0.993 37.032 38.000 0.043 0.000 1.041 93 I HN 0.154 nan 8.210 nan 0.000 0.415 94 H N 1.155 120.237 119.070 0.019 0.000 2.352 94 H HA -0.183 4.373 4.556 0.001 0.000 0.299 94 H C 2.290 177.590 175.328 -0.047 0.000 1.097 94 H CA 1.968 58.029 56.048 0.020 0.000 1.311 94 H CB 0.012 29.777 29.762 0.006 0.000 1.377 94 H HN 0.388 nan 8.280 nan 0.000 0.504 95 Q N -0.976 118.769 119.800 -0.091 0.000 2.061 95 Q HA -0.208 4.133 4.340 0.001 0.000 0.204 95 Q C 2.008 177.830 176.000 -0.297 0.000 0.984 95 Q CA 1.854 57.511 55.803 -0.244 0.000 0.846 95 Q CB -0.253 28.312 28.738 -0.288 0.000 0.902 95 Q HN 0.585 nan 8.270 nan 0.000 0.421 96 Y N 0.345 120.570 120.300 -0.125 0.000 2.181 96 Y HA -0.229 4.322 4.550 0.002 0.000 0.288 96 Y C 2.561 178.327 175.900 -0.223 0.000 1.146 96 Y CA 1.582 59.605 58.100 -0.130 0.000 1.164 96 Y CB -0.250 38.174 38.460 -0.061 0.000 0.982 96 Y HN 0.053 nan 8.280 nan 0.000 0.515 97 R N 0.441 120.860 120.500 -0.135 0.000 2.075 97 R HA -0.153 4.188 4.340 0.001 0.000 0.232 97 R C 1.986 178.075 176.300 -0.352 0.000 1.126 97 R CA 1.516 57.426 56.100 -0.315 0.000 0.963 97 R CB -0.072 29.906 30.300 -0.537 0.000 0.858 97 R HN 0.165 nan 8.270 nan 0.000 0.435 98 E N 0.728 120.692 120.200 -0.395 0.000 2.085 98 E HA -0.265 4.085 4.350 0.001 0.000 0.194 98 E C 1.816 178.272 176.600 -0.241 0.000 0.994 98 E CA 1.272 57.467 56.400 -0.342 0.000 0.801 98 E CB -0.196 29.270 29.700 -0.389 0.000 0.743 98 E HN 0.533 nan 8.360 nan 0.000 0.453 99 Q N 0.297 119.962 119.800 -0.225 0.000 2.020 99 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 99 Q C 2.396 178.278 176.000 -0.196 0.000 0.982 99 Q CA 1.278 56.975 55.803 -0.178 0.000 0.838 99 Q CB -0.138 28.507 28.738 -0.154 0.000 0.899 99 Q HN 0.245 nan 8.270 nan 0.000 0.423 100 I N 0.754 121.160 120.570 -0.273 0.000 2.151 100 I HA -0.348 3.823 4.170 0.001 0.000 0.243 100 I C 2.399 178.340 176.117 -0.293 0.000 1.080 100 I CA 1.473 62.524 61.300 -0.415 0.000 1.339 100 I CB -0.301 37.297 38.000 -0.670 0.000 1.039 100 I HN 0.189 nan 8.210 nan 0.000 0.409 101 K N 0.168 120.423 120.400 -0.241 0.000 2.057 101 K HA -0.202 4.119 4.320 0.001 0.000 0.207 101 K C 2.316 178.848 176.600 -0.113 0.000 1.049 101 K CA 1.161 57.350 56.287 -0.163 0.000 0.931 101 K CB -0.225 32.180 32.500 -0.159 0.000 0.714 101 K HN 0.278 nan 8.250 nan 0.000 0.440 102 R N 1.056 121.486 120.500 -0.117 0.000 2.066 102 R HA -0.102 4.239 4.340 0.001 0.000 0.232 102 R C 2.130 178.392 176.300 -0.063 0.000 1.131 102 R CA 1.174 57.225 56.100 -0.081 0.000 0.955 102 R CB -0.205 30.045 30.300 -0.083 0.000 0.851 102 R HN -0.027 nan 8.270 nan 0.000 0.432 103 V N 1.915 121.783 119.914 -0.076 0.000 2.343 103 V HA -0.216 3.905 4.120 0.001 0.000 0.247 103 V C 1.965 178.046 176.094 -0.021 0.000 1.051 103 V CA 1.764 64.037 62.300 -0.045 0.000 1.036 103 V CB -0.314 31.479 31.823 -0.049 0.000 0.654 103 V HN 0.291 nan 8.190 nan 0.000 0.451 104 K N -0.391 119.987 120.400 -0.036 0.000 2.487 104 K HA 0.008 4.329 4.320 0.001 0.000 0.192 104 K C 0.860 177.466 176.600 0.010 0.000 1.027 104 K CA 0.591 56.882 56.287 0.006 0.000 1.054 104 K CB -0.529 31.976 32.500 0.008 0.000 0.824 104 K HN 0.532 nan 8.250 nan 0.000 0.510 105 D N 0.681 121.075 120.400 -0.010 0.000 2.882 105 D HA -0.166 4.475 4.640 0.001 0.000 0.229 105 D C -0.785 175.519 176.300 0.006 0.000 1.167 105 D CA 0.941 54.938 54.000 -0.004 0.000 0.759 105 D CB -0.781 40.023 40.800 0.007 0.000 1.088 105 D HN 0.193 nan 8.370 nan 0.000 0.425 106 S N -1.581 114.120 115.700 0.003 0.000 2.595 106 S HA 0.517 4.988 4.470 0.001 0.000 0.281 106 S C 0.146 174.747 174.600 0.002 0.000 1.117 106 S CA -0.075 58.138 58.200 0.022 0.000 0.873 106 S CB 1.997 65.237 63.200 0.067 0.000 1.108 106 S HN 0.054 nan 8.310 nan 0.000 0.477 107 D N 0.713 121.124 120.400 0.018 0.000 2.338 107 D HA 0.085 4.726 4.640 0.001 0.000 0.208 107 D C -0.127 176.191 176.300 0.029 0.000 0.997 107 D CA 0.514 54.520 54.000 0.009 0.000 0.880 107 D CB 0.138 40.950 40.800 0.019 0.000 0.980 107 D HN 0.639 nan 8.370 nan 0.000 0.509 108 D N 0.998 121.439 120.400 0.069 0.000 2.485 108 D HA 0.133 4.774 4.640 0.001 0.000 0.229 108 D C -0.682 175.708 176.300 0.150 0.000 1.101 108 D CA -0.562 53.504 54.000 0.110 0.000 0.906 108 D CB 0.925 41.802 40.800 0.129 0.000 1.019 108 D HN -0.151 nan 8.370 nan 0.000 0.516 109 V N 2.945 122.904 119.914 0.075 0.000 2.459 109 V HA 0.343 4.464 4.120 0.001 0.000 0.295 109 V C -2.146 173.984 176.094 0.060 0.000 1.029 109 V CA -1.891 60.434 62.300 0.043 0.000 0.874 109 V CB 1.720 33.559 31.823 0.026 0.000 0.985 109 V HN 0.375 nan 8.190 nan 0.000 0.438 110 P HA 0.238 nan 4.420 nan 0.000 0.261 110 P C -0.546 176.822 177.300 0.115 0.000 1.203 110 P CA 0.330 63.458 63.100 0.047 0.000 0.767 110 P CB 0.075 31.763 31.700 -0.020 0.000 0.785 111 M N 1.203 120.869 119.600 0.110 0.000 2.534 111 M HA 0.648 5.129 4.480 0.001 0.000 0.280 111 M C -1.904 174.458 176.300 0.104 0.000 1.217 111 M CA -1.046 54.331 55.300 0.128 0.000 0.893 111 M CB 1.916 34.606 32.600 0.151 0.000 1.730 111 M HN -0.157 nan 8.290 nan 0.000 0.483 112 V N 2.227 122.194 119.914 0.089 0.000 2.604 112 V HA 0.567 4.688 4.120 0.001 0.000 0.305 112 V C -1.009 175.162 176.094 0.129 0.000 1.043 112 V CA -0.769 61.583 62.300 0.086 0.000 0.888 112 V CB 1.908 33.737 31.823 0.009 0.000 0.995 112 V HN 0.825 nan 8.190 nan 0.000 0.429 113 L N 5.690 127.048 121.223 0.224 0.000 2.281 113 L HA 0.578 4.919 4.340 0.001 0.000 0.285 113 L C -0.417 176.647 176.870 0.324 0.000 1.074 113 L CA 0.415 55.467 54.840 0.352 0.000 0.817 113 L CB 1.201 43.558 42.059 0.496 0.000 1.168 113 L HN 0.470 nan 8.230 nan 0.000 0.434 114 V N 4.837 124.866 119.914 0.193 0.000 2.384 114 V HA 0.591 4.712 4.120 0.001 0.000 0.287 114 V C 0.626 176.567 176.094 -0.255 0.000 1.020 114 V CA -0.446 61.820 62.300 -0.056 0.000 0.850 114 V CB 1.384 33.111 31.823 -0.160 0.000 0.987 114 V HN 0.892 nan 8.190 nan 0.000 0.436 115 G N 3.157 111.730 108.800 -0.379 0.000 2.607 115 G HA2 0.354 4.315 3.960 0.001 0.000 0.332 115 G HA3 0.354 4.315 3.960 0.001 0.000 0.332 115 G C -0.293 174.315 174.900 -0.488 0.000 1.046 115 G CA -0.323 44.278 45.100 -0.833 0.000 1.099 115 G HN 0.609 nan 8.290 nan 0.000 0.451 116 N N 1.290 119.720 118.700 -0.450 0.000 2.434 116 N HA 0.261 5.002 4.740 0.001 0.000 0.266 116 N C 0.738 176.149 175.510 -0.164 0.000 1.223 116 N CA -0.429 52.479 53.050 -0.237 0.000 0.972 116 N CB 0.468 38.859 38.487 -0.161 0.000 1.207 116 N HN 0.493 nan 8.380 nan 0.000 0.525 117 K N -0.502 119.828 120.400 -0.116 0.000 3.192 117 K HA -0.183 4.138 4.320 0.001 0.000 0.278 117 K C 0.751 177.298 176.600 -0.087 0.000 1.164 117 K CA 0.768 57.002 56.287 -0.089 0.000 0.816 117 K CB -2.611 29.863 32.500 -0.044 0.000 1.256 117 K HN 0.696 nan 8.250 nan 0.000 0.497 118 C N -0.592 118.645 119.300 -0.104 0.000 2.511 118 C HA -0.019 4.442 4.460 0.001 0.000 0.277 118 C C 1.880 176.824 174.990 -0.076 0.000 1.451 118 C CA 0.586 59.553 59.018 -0.084 0.000 1.735 118 C CB -0.575 27.108 27.740 -0.095 0.000 1.704 118 C HN 0.565 nan 8.230 nan 0.000 0.571 119 D N 0.798 121.142 120.400 -0.093 0.000 2.347 119 D HA 0.024 4.665 4.640 0.001 0.000 0.213 119 D C 0.684 176.943 176.300 -0.068 0.000 0.985 119 D CA 0.201 54.146 54.000 -0.092 0.000 0.879 119 D CB -0.149 40.572 40.800 -0.132 0.000 0.919 119 D HN 0.538 nan 8.370 nan 0.000 0.526 120 L N 0.662 121.852 121.223 -0.056 0.000 2.350 120 L HA 0.367 4.708 4.340 0.001 0.000 0.275 120 L C 1.504 178.360 176.870 -0.023 0.000 1.099 120 L CA -0.529 54.291 54.840 -0.034 0.000 0.808 120 L CB 1.659 43.705 42.059 -0.022 0.000 1.149 120 L HN -0.097 nan 8.230 nan 0.000 0.442 121 A N 2.522 125.332 122.820 -0.016 0.000 2.072 121 A HA 0.174 4.494 4.320 0.001 0.000 0.216 121 A C 1.434 179.015 177.584 -0.006 0.000 1.156 121 A CA 0.799 52.828 52.037 -0.012 0.000 0.701 121 A CB -0.141 18.852 19.000 -0.011 0.000 0.816 121 A HN 0.737 nan 8.150 nan 0.000 0.458 122 A N 0.692 123.511 122.820 -0.001 0.000 3.077 122 A HA 0.341 4.662 4.320 0.001 0.000 0.255 122 A C 0.661 178.250 177.584 0.008 0.000 1.728 122 A CA -0.425 51.615 52.037 0.005 0.000 1.383 122 A CB -0.811 18.195 19.000 0.011 0.000 1.097 122 A HN 0.446 nan 8.150 nan 0.000 0.634 123 R N 0.924 121.426 120.500 0.003 0.000 2.316 123 R HA 0.203 4.544 4.340 0.001 0.000 0.314 123 R C 0.765 177.064 176.300 -0.002 0.000 1.069 123 R CA 0.902 57.005 56.100 0.005 0.000 0.959 123 R CB 0.418 30.717 30.300 -0.001 0.000 0.987 123 R HN 0.478 nan 8.270 nan 0.000 0.446 124 T N -0.264 114.290 114.554 0.001 0.000 2.985 124 T HA 0.154 4.505 4.350 0.001 0.000 0.254 124 T C 0.243 174.905 174.700 -0.063 0.000 1.021 124 T CA -0.220 61.871 62.100 -0.015 0.000 0.957 124 T CB 0.535 69.407 68.868 0.006 0.000 1.047 124 T HN 0.215 nan 8.240 nan 0.000 0.511 125 V N 2.600 122.465 119.914 -0.080 0.000 2.334 125 V HA 0.389 4.510 4.120 0.001 0.000 0.281 125 V C -0.278 175.715 176.094 -0.168 0.000 1.016 125 V CA -1.128 61.031 62.300 -0.236 0.000 0.832 125 V CB 1.170 32.782 31.823 -0.351 0.000 0.999 125 V HN 0.399 nan 8.190 nan 0.000 0.439 126 E N 2.132 122.218 120.200 -0.191 0.000 2.383 126 E HA 0.118 4.469 4.350 0.001 0.000 0.264 126 E C 1.167 177.695 176.600 -0.121 0.000 1.050 126 E CA 0.141 56.473 56.400 -0.114 0.000 0.896 126 E CB 0.990 30.633 29.700 -0.096 0.000 0.982 126 E HN 0.651 nan 8.360 nan 0.000 0.424 127 S N 2.834 118.523 115.700 -0.018 0.000 2.374 127 S HA -0.274 4.197 4.470 0.001 0.000 0.227 127 S C 1.905 176.469 174.600 -0.060 0.000 1.037 127 S CA 1.742 59.975 58.200 0.054 0.000 1.024 127 S CB -0.039 63.248 63.200 0.145 0.000 0.861 127 S HN 0.569 nan 8.310 nan 0.000 0.456 128 R N 0.287 120.753 120.500 -0.057 0.000 2.091 128 R HA -0.122 4.219 4.340 0.001 0.000 0.238 128 R C 2.583 178.813 176.300 -0.116 0.000 1.136 128 R CA 1.922 57.984 56.100 -0.064 0.000 0.959 128 R CB -0.342 29.930 30.300 -0.045 0.000 0.856 128 R HN 0.573 nan 8.270 nan 0.000 0.437 129 Q N -0.484 119.216 119.800 -0.166 0.000 2.061 129 Q HA -0.172 4.169 4.340 0.001 0.000 0.204 129 Q C 2.141 178.051 176.000 -0.150 0.000 0.984 129 Q CA 1.934 57.633 55.803 -0.174 0.000 0.846 129 Q CB -0.164 28.376 28.738 -0.329 0.000 0.902 129 Q HN 0.460 nan 8.270 nan 0.000 0.421 130 A N 0.733 123.336 122.820 -0.362 0.000 1.930 130 A HA -0.231 4.090 4.320 0.001 0.000 0.217 130 A C 1.943 179.256 177.584 -0.452 0.000 1.175 130 A CA 1.346 53.117 52.037 -0.443 0.000 0.627 130 A CB -0.395 17.986 19.000 -1.032 0.000 0.815 130 A HN 0.355 nan 8.150 nan 0.000 0.443 131 Q N -0.299 119.285 119.800 -0.360 0.000 2.084 131 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 131 Q C 1.489 177.443 176.000 -0.078 0.000 0.978 131 Q CA 1.522 57.259 55.803 -0.110 0.000 0.844 131 Q CB -0.255 28.479 28.738 -0.006 0.000 0.898 131 Q HN 0.586 nan 8.270 nan 0.000 0.426 132 D N 0.632 120.977 120.400 -0.092 0.000 2.117 132 D HA -0.153 4.488 4.640 0.001 0.000 0.197 132 D C 1.819 178.030 176.300 -0.148 0.000 0.987 132 D CA 0.735 54.682 54.000 -0.089 0.000 0.829 132 D CB -0.233 40.523 40.800 -0.074 0.000 0.961 132 D HN 0.083 nan 8.370 nan 0.000 0.460 133 L N 0.966 122.084 121.223 -0.175 0.000 2.017 133 L HA -0.082 4.259 4.340 0.001 0.000 0.208 133 L C 2.132 178.720 176.870 -0.470 0.000 1.073 133 L CA 1.889 56.510 54.840 -0.364 0.000 0.745 133 L CB -0.909 40.974 42.059 -0.292 0.000 0.894 133 L HN -0.005 nan 8.230 nan 0.000 0.432 134 A N -0.410 122.303 122.820 -0.177 0.000 1.902 134 A HA -0.272 4.049 4.320 0.001 0.000 0.217 134 A C 2.536 180.123 177.584 0.004 0.000 1.181 134 A CA 1.885 53.925 52.037 0.004 0.000 0.623 134 A CB -0.697 18.390 19.000 0.145 0.000 0.818 134 A HN 0.537 nan 8.150 nan 0.000 0.443 135 R N 0.378 120.858 120.500 -0.034 0.000 2.096 135 R HA -0.140 4.201 4.340 0.001 0.000 0.235 135 R C 2.368 178.654 176.300 -0.022 0.000 1.127 135 R CA 2.028 58.123 56.100 -0.007 0.000 0.968 135 R CB -0.339 29.953 30.300 -0.014 0.000 0.861 135 R HN 0.625 nan 8.270 nan 0.000 0.440 136 S N -0.727 114.901 115.700 -0.120 0.000 2.423 136 S HA -0.123 4.348 4.470 0.001 0.000 0.231 136 S C 1.384 176.013 174.600 0.048 0.000 1.014 136 S CA 0.615 58.754 58.200 -0.103 0.000 0.965 136 S CB -0.255 62.809 63.200 -0.226 0.000 0.785 136 S HN 0.430 nan 8.310 nan 0.000 0.495 137 Y N 1.707 122.030 120.300 0.039 0.000 2.500 137 Y HA 0.395 4.946 4.550 0.001 0.000 0.270 137 Y C 2.058 177.988 175.900 0.049 0.000 1.134 137 Y CA -0.880 57.247 58.100 0.046 0.000 1.293 137 Y CB -0.853 37.638 38.460 0.053 0.000 1.063 137 Y HN 0.415 nan 8.280 nan 0.000 0.534 138 G N 1.507 110.418 108.800 0.186 0.000 2.198 138 G HA2 -0.270 3.690 3.960 0.001 0.000 0.257 138 G HA3 -0.270 3.690 3.960 0.001 0.000 0.257 138 G C 0.163 175.147 174.900 0.140 0.000 1.042 138 G CA 0.529 45.709 45.100 0.133 0.000 0.791 138 G HN 0.499 nan 8.290 nan 0.000 0.502 139 I N -3.398 117.275 120.570 0.171 0.000 3.002 139 I HA 0.851 5.022 4.170 0.001 0.000 0.310 139 I C -2.556 173.656 176.117 0.159 0.000 1.087 139 I CA -3.383 58.014 61.300 0.161 0.000 1.017 139 I CB 2.025 40.138 38.000 0.189 0.000 1.226 139 I HN -0.129 nan 8.210 nan 0.000 0.443 140 P HA 0.160 nan 4.420 nan 0.000 0.274 140 P C -1.726 175.699 177.300 0.209 0.000 1.231 140 P CA 0.253 63.435 63.100 0.137 0.000 0.790 140 P CB 0.201 31.950 31.700 0.081 0.000 0.951 141 Y N 2.961 123.303 120.300 0.070 0.000 2.341 141 Y HA 0.633 5.184 4.550 0.002 0.000 0.338 141 Y C -1.063 174.862 175.900 0.041 0.000 0.965 141 Y CA -0.925 57.224 58.100 0.083 0.000 1.108 141 Y CB 0.812 39.338 38.460 0.110 0.000 1.180 141 Y HN 0.197 nan 8.280 nan 0.000 0.458 142 I N 5.717 125.911 120.570 -0.626 0.000 2.533 142 I HA 0.332 4.503 4.170 0.001 0.000 0.290 142 I C -0.852 174.816 176.117 -0.748 0.000 1.056 142 I CA -0.939 60.006 61.300 -0.591 0.000 1.057 142 I CB 2.271 40.103 38.000 -0.281 0.000 1.240 142 I HN 0.538 nan 8.210 nan 0.000 0.423 143 E N 4.114 123.950 120.200 -0.608 0.000 2.249 143 E HA 0.467 4.818 4.350 0.001 0.000 0.280 143 E C -0.526 175.916 176.600 -0.264 0.000 1.016 143 E CA -0.376 55.778 56.400 -0.409 0.000 0.830 143 E CB 2.107 31.649 29.700 -0.264 0.000 1.081 143 E HN 0.694 nan 8.360 nan 0.000 0.395 144 T N -1.051 113.365 114.554 -0.230 0.000 2.907 144 T HA 0.556 4.907 4.350 0.001 0.000 0.290 144 T C -0.431 174.180 174.700 -0.148 0.000 1.066 144 T CA -0.927 61.069 62.100 -0.174 0.000 1.012 144 T CB 1.839 70.608 68.868 -0.165 0.000 1.184 144 T HN 0.221 nan 8.240 nan 0.000 0.522 145 S N -0.504 115.119 115.700 -0.128 0.000 2.737 145 S HA 0.570 5.041 4.470 0.001 0.000 0.269 145 S C 1.025 175.546 174.600 -0.132 0.000 1.150 145 S CA -0.149 57.966 58.200 -0.142 0.000 1.077 145 S CB 0.509 63.613 63.200 -0.159 0.000 1.075 145 S HN 1.165 nan 8.310 nan 0.000 0.476 146 A N 4.665 127.431 122.820 -0.089 0.000 2.070 146 A HA -0.039 4.282 4.320 0.001 0.000 0.220 146 A C 1.994 179.511 177.584 -0.111 0.000 1.159 146 A CA 1.516 53.568 52.037 0.024 0.000 0.656 146 A CB -0.302 18.825 19.000 0.211 0.000 0.800 146 A HN 0.773 nan 8.150 nan 0.000 0.453 147 K N -0.479 119.561 120.400 -0.600 0.000 2.044 147 K HA -0.098 4.223 4.320 0.001 0.000 0.204 147 K C 1.982 178.326 176.600 -0.426 0.000 1.045 147 K CA 1.756 57.359 56.287 -1.139 0.000 0.951 147 K CB -0.188 31.594 32.500 -1.197 0.000 0.738 147 K HN 0.550 nan 8.250 nan 0.000 0.443 148 T N -2.447 111.942 114.554 -0.275 0.000 3.065 148 T HA 0.134 4.485 4.350 0.001 0.000 0.252 148 T C 0.998 175.638 174.700 -0.100 0.000 1.099 148 T CA 0.374 62.382 62.100 -0.152 0.000 1.063 148 T CB 0.154 68.942 68.868 -0.132 0.000 0.948 148 T HN 0.464 nan 8.240 nan 0.000 0.506 149 R N -0.067 120.373 120.500 -0.099 0.000 3.728 149 R HA -0.178 4.163 4.340 0.001 0.000 0.478 149 R C 0.139 176.393 176.300 -0.078 0.000 0.932 149 R CA 0.889 56.949 56.100 -0.066 0.000 1.317 149 R CB -1.990 28.283 30.300 -0.045 0.000 1.987 149 R HN 0.708 nan 8.270 nan 0.000 0.509 150 Q N 0.086 119.832 119.800 -0.091 0.000 2.269 150 Q HA 0.153 4.494 4.340 0.001 0.000 0.300 150 Q C 1.173 177.112 176.000 -0.103 0.000 1.070 150 Q CA 1.607 57.354 55.803 -0.093 0.000 0.957 150 Q CB 0.271 28.952 28.738 -0.095 0.000 1.131 150 Q HN 0.482 nan 8.270 nan 0.000 0.377 151 G N 2.485 111.222 108.800 -0.105 0.000 2.189 151 G HA2 -0.330 3.631 3.960 0.001 0.000 0.267 151 G HA3 -0.330 3.631 3.960 0.001 0.000 0.267 151 G C 0.640 175.472 174.900 -0.113 0.000 0.975 151 G CA 0.450 45.477 45.100 -0.120 0.000 0.644 151 G HN 0.566 nan 8.290 nan 0.000 0.537 152 V N 0.381 120.246 119.914 -0.081 0.000 2.237 152 V HA -0.180 3.941 4.120 0.001 0.000 0.245 152 V C 2.572 178.688 176.094 0.037 0.000 1.046 152 V CA 2.785 65.082 62.300 -0.006 0.000 1.007 152 V CB -0.594 31.244 31.823 0.026 0.000 0.638 152 V HN 0.578 nan 8.190 nan 0.000 0.445 153 E N 0.011 120.141 120.200 -0.117 0.000 2.085 153 E HA -0.267 4.084 4.350 0.001 0.000 0.194 153 E C 2.002 178.392 176.600 -0.350 0.000 0.994 153 E CA 1.651 57.831 56.400 -0.366 0.000 0.801 153 E CB -0.259 29.090 29.700 -0.584 0.000 0.743 153 E HN 0.613 nan 8.360 nan 0.000 0.453 154 D N 0.349 120.622 120.400 -0.212 0.000 2.149 154 D HA -0.152 4.489 4.640 0.001 0.000 0.198 154 D C 1.788 178.053 176.300 -0.059 0.000 0.990 154 D CA 1.282 55.215 54.000 -0.112 0.000 0.839 154 D CB -0.304 40.436 40.800 -0.100 0.000 0.948 154 D HN 0.181 nan 8.370 nan 0.000 0.460 155 A N 0.201 122.960 122.820 -0.101 0.000 1.845 155 A HA -0.167 4.154 4.320 0.001 0.000 0.215 155 A C 2.103 179.599 177.584 -0.148 0.000 1.195 155 A CA 1.173 53.103 52.037 -0.179 0.000 0.616 155 A CB -1.099 17.708 19.000 -0.321 0.000 0.832 155 A HN 0.166 nan 8.150 nan 0.000 0.443 156 F N -1.640 118.302 119.950 -0.014 0.000 2.102 156 F HA -0.147 4.381 4.527 0.002 0.000 0.298 156 F C 2.352 178.244 175.800 0.153 0.000 1.105 156 F CA 1.482 59.516 58.000 0.056 0.000 1.239 156 F CB -0.761 38.282 39.000 0.073 0.000 0.991 156 F HN 0.241 nan 8.300 nan 0.000 0.474 157 Y N 0.297 120.657 120.300 0.101 0.000 2.181 157 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 157 Y C 2.731 178.605 175.900 -0.042 0.000 1.146 157 Y CA 1.331 59.431 58.100 0.000 0.000 1.164 157 Y CB -1.738 36.720 38.460 -0.003 0.000 0.982 157 Y HN 0.004 nan 8.280 nan 0.000 0.515 158 T N 0.591 115.226 114.554 0.136 0.000 2.788 158 T HA -0.167 4.184 4.350 0.001 0.000 0.268 158 T C 2.053 176.761 174.700 0.013 0.000 1.044 158 T CA 1.248 63.376 62.100 0.047 0.000 1.139 158 T CB -0.624 68.254 68.868 0.016 0.000 0.867 158 T HN 0.179 nan 8.240 nan 0.000 0.454 159 L N 1.305 122.531 121.223 0.005 0.000 2.046 159 L HA -0.017 4.324 4.340 0.001 0.000 0.208 159 L C 2.399 179.239 176.870 -0.050 0.000 1.077 159 L CA 1.483 56.314 54.840 -0.014 0.000 0.747 159 L CB -0.781 41.263 42.059 -0.025 0.000 0.896 159 L HN 0.063 nan 8.230 nan 0.000 0.432 160 V N 0.182 120.031 119.914 -0.109 0.000 2.332 160 V HA -0.296 3.825 4.120 0.001 0.000 0.248 160 V C 2.694 178.634 176.094 -0.258 0.000 1.055 160 V CA 2.152 64.252 62.300 -0.333 0.000 1.038 160 V CB -0.735 30.770 31.823 -0.529 0.000 0.651 160 V HN 0.484 nan 8.190 nan 0.000 0.450 161 R N -0.407 120.013 120.500 -0.133 0.000 2.189 161 R HA -0.084 4.257 4.340 0.001 0.000 0.223 161 R C 2.152 178.447 176.300 -0.008 0.000 1.092 161 R CA 0.795 56.857 56.100 -0.064 0.000 0.989 161 R CB -0.161 30.123 30.300 -0.027 0.000 0.876 161 R HN 0.533 nan 8.270 nan 0.000 0.457 162 E N 0.808 121.009 120.200 0.001 0.000 2.158 162 E HA -0.058 4.293 4.350 0.001 0.000 0.191 162 E C 2.034 178.674 176.600 0.067 0.000 0.982 162 E CA 0.734 57.159 56.400 0.041 0.000 0.823 162 E CB 0.058 29.784 29.700 0.043 0.000 0.766 162 E HN 0.359 nan 8.360 nan 0.000 0.468 163 I N 0.741 121.337 120.570 0.043 0.000 2.315 163 I HA -0.234 3.937 4.170 0.001 0.000 0.248 163 I C 2.380 178.599 176.117 0.171 0.000 1.117 163 I CA 0.973 62.332 61.300 0.098 0.000 1.404 163 I CB -0.173 37.907 38.000 0.133 0.000 1.071 163 I HN -0.041 nan 8.210 nan 0.000 0.419 164 R N 0.561 121.139 120.500 0.130 0.000 2.189 164 R HA -0.140 4.200 4.340 0.001 0.000 0.223 164 R C 1.870 178.241 176.300 0.119 0.000 1.092 164 R CA 0.902 57.088 56.100 0.144 0.000 0.989 164 R CB -0.156 30.198 30.300 0.091 0.000 0.876 164 R HN 0.524 nan 8.270 nan 0.000 0.457 165 Q N -0.995 118.873 119.800 0.114 0.000 2.403 165 Q HA -0.000 4.341 4.340 0.001 0.000 0.203 165 Q C 0.187 176.264 176.000 0.127 0.000 0.932 165 Q CA 0.292 56.154 55.803 0.100 0.000 0.945 165 Q CB 0.267 29.055 28.738 0.084 0.000 1.045 165 Q HN 0.420 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.104 119.070 0.057 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.081 56.048 0.055 0.000 1.023 166 H CB 0.000 29.802 29.762 0.066 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496