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 1sph_1_B DATA FIRST_RESID 2 DATA SEQUENCE AQKTFKVTAD SGIHARPATV LVQTASKYDA DVNLEYNGKT VNLKDIMGVM DATA SEQUENCE SLGIAKGAEI TISASGADEN DALNALEETM KSEGLGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 3 Q N -0.581 119.207 119.800 -0.020 0.000 2.501 3 Q HA 0.714 5.055 4.340 0.001 0.000 0.288 3 Q C -1.353 174.617 176.000 -0.051 0.000 1.051 3 Q CA -0.873 54.919 55.803 -0.018 0.000 0.788 3 Q CB 2.937 31.662 28.738 -0.023 0.000 1.469 3 Q HN 0.611 nan 8.270 nan 0.000 0.416 4 K N 0.383 120.745 120.400 -0.063 0.000 2.535 4 K HA 0.453 4.774 4.320 0.001 0.000 0.251 4 K C -1.598 174.821 176.600 -0.302 0.000 0.942 4 K CA -0.128 56.028 56.287 -0.217 0.000 0.798 4 K CB 2.156 34.489 32.500 -0.278 0.000 1.267 4 K HN 0.517 nan 8.250 nan 0.000 0.434 5 T N 3.403 117.714 114.554 -0.405 0.000 2.895 5 T HA 0.632 4.982 4.350 0.001 0.000 0.283 5 T C -0.922 173.447 174.700 -0.551 0.000 1.014 5 T CA -0.311 61.627 62.100 -0.270 0.000 1.037 5 T CB 0.380 69.171 68.868 -0.130 0.000 1.006 5 T HN 0.313 nan 8.240 nan 0.000 0.468 6 F N 0.500 120.453 119.950 0.004 0.000 2.675 6 F HA 0.597 5.125 4.527 0.001 0.000 0.324 6 F C 0.146 175.947 175.800 0.002 0.000 1.106 6 F CA -1.240 56.759 58.000 -0.002 0.000 0.970 6 F CB 1.563 40.556 39.000 -0.011 0.000 1.385 6 F HN 0.149 nan 8.300 nan 0.000 0.489 7 K N 1.538 122.084 120.400 0.243 0.000 2.323 7 K HA 0.567 4.888 4.320 0.001 0.000 0.259 7 K C -1.578 175.079 176.600 0.094 0.000 0.947 7 K CA -0.386 55.977 56.287 0.126 0.000 0.819 7 K CB 1.801 34.349 32.500 0.081 0.000 1.109 7 K HN 0.496 nan 8.250 nan 0.000 0.429 8 V N 3.879 123.820 119.914 0.045 0.000 2.530 8 V HA 0.118 4.238 4.120 0.001 0.000 0.282 8 V C 1.207 177.304 176.094 0.006 0.000 1.048 8 V CA 0.115 62.415 62.300 -0.000 0.000 0.997 8 V CB 1.084 32.881 31.823 -0.043 0.000 0.987 8 V HN 0.968 nan 8.190 nan 0.000 0.477 9 T N 0.742 115.297 114.554 0.001 0.000 3.111 9 T HA 0.402 4.752 4.350 0.001 0.000 0.284 9 T C 0.511 175.215 174.700 0.006 0.000 0.983 9 T CA 0.384 62.489 62.100 0.008 0.000 0.900 9 T CB 0.360 69.237 68.868 0.015 0.000 1.132 9 T HN 0.774 nan 8.240 nan 0.000 0.531 10 A N 1.789 124.608 122.820 -0.003 0.000 2.492 10 A HA 0.289 4.610 4.320 0.001 0.000 0.254 10 A C 1.247 178.854 177.584 0.039 0.000 1.091 10 A CA -0.250 51.796 52.037 0.016 0.000 0.768 10 A CB 0.036 19.035 19.000 -0.002 0.000 1.028 10 A HN 0.367 nan 8.150 nan 0.000 0.498 11 D N 1.878 122.306 120.400 0.046 0.000 2.182 11 D HA -0.097 4.544 4.640 0.001 0.000 0.201 11 D C 1.122 177.444 176.300 0.037 0.000 0.986 11 D CA 1.875 55.894 54.000 0.031 0.000 0.847 11 D CB 0.213 41.023 40.800 0.017 0.000 0.942 11 D HN 0.479 nan 8.370 nan 0.000 0.467 12 S N -0.503 115.252 115.700 0.093 0.000 2.614 12 S HA 0.381 4.852 4.470 0.001 0.000 0.230 12 S C 0.724 175.428 174.600 0.173 0.000 0.952 12 S CA 0.285 58.533 58.200 0.080 0.000 0.949 12 S CB 0.340 63.434 63.200 -0.177 0.000 0.786 12 S HN 0.507 nan 8.310 nan 0.000 0.478 13 G N 1.956 110.816 108.800 0.100 0.000 2.697 13 G HA2 -0.225 3.735 3.960 0.001 0.000 0.240 13 G HA3 -0.225 3.735 3.960 0.001 0.000 0.240 13 G C -0.329 174.594 174.900 0.039 0.000 1.346 13 G CA -0.467 44.654 45.100 0.035 0.000 0.887 13 G HN 0.325 nan 8.290 nan 0.000 0.569 14 I N 3.433 123.976 120.570 -0.045 0.000 2.227 14 I HA 0.207 4.378 4.170 0.001 0.000 0.297 14 I C 1.500 177.597 176.117 -0.034 0.000 1.173 14 I CA -0.150 61.093 61.300 -0.095 0.000 1.356 14 I CB -1.558 36.368 38.000 -0.123 0.000 1.485 14 I HN 0.671 nan 8.210 nan 0.000 0.604 15 H N 3.324 122.366 119.070 -0.047 0.000 2.437 15 H HA 0.503 5.059 4.556 0.001 0.000 0.338 15 H C 1.100 176.411 175.328 -0.028 0.000 1.495 15 H CA -0.234 55.794 56.048 -0.033 0.000 1.453 15 H CB 0.614 30.360 29.762 -0.027 0.000 1.707 15 H HN 0.301 nan 8.280 nan 0.000 0.655 16 A N 0.423 123.306 122.820 0.106 0.000 1.903 16 A HA -0.261 4.059 4.320 0.001 0.000 0.219 16 A C 2.583 180.145 177.584 -0.037 0.000 1.191 16 A CA 2.211 54.267 52.037 0.032 0.000 0.638 16 A CB -0.974 18.061 19.000 0.059 0.000 0.823 16 A HN 0.829 nan 8.150 nan 0.000 0.451 17 R N -0.409 120.053 120.500 -0.062 0.000 2.070 17 R HA -0.110 4.230 4.340 0.001 0.000 0.233 17 R C -0.753 175.432 176.300 -0.192 0.000 1.137 17 R CA 1.789 57.819 56.100 -0.117 0.000 0.945 17 R CB -1.157 29.102 30.300 -0.068 0.000 0.845 17 R HN 0.378 nan 8.270 nan 0.000 0.430 18 P HA -0.101 nan 4.420 nan 0.000 0.215 18 P C 0.819 178.018 177.300 -0.169 0.000 1.153 18 P CA 1.910 64.848 63.100 -0.270 0.000 0.853 18 P CB -0.122 31.370 31.700 -0.346 0.000 0.788 19 A N -0.907 121.830 122.820 -0.140 0.000 1.898 19 A HA -0.165 4.156 4.320 0.001 0.000 0.216 19 A C 2.275 179.821 177.584 -0.064 0.000 1.181 19 A CA 2.330 54.316 52.037 -0.085 0.000 0.620 19 A CB -1.882 17.084 19.000 -0.057 0.000 0.819 19 A HN 0.148 nan 8.150 nan 0.000 0.442 20 T N 0.174 114.691 114.554 -0.061 0.000 2.684 20 T HA -0.175 4.175 4.350 0.001 0.000 0.267 20 T C 2.019 176.693 174.700 -0.043 0.000 1.036 20 T CA 2.315 64.390 62.100 -0.043 0.000 1.148 20 T CB -0.822 68.024 68.868 -0.036 0.000 0.863 20 T HN 0.658 nan 8.240 nan 0.000 0.436 21 V N 0.286 120.164 119.914 -0.060 0.000 2.427 21 V HA -0.057 4.063 4.120 0.001 0.000 0.248 21 V C 2.304 178.369 176.094 -0.048 0.000 1.051 21 V CA 1.367 63.635 62.300 -0.053 0.000 1.048 21 V CB -1.206 30.580 31.823 -0.063 0.000 0.666 21 V HN 0.410 nan 8.190 nan 0.000 0.456 22 L N -0.046 121.139 121.223 -0.063 0.000 1.976 22 L HA -0.111 4.230 4.340 0.001 0.000 0.209 22 L C 2.758 179.614 176.870 -0.023 0.000 1.071 22 L CA 1.790 56.596 54.840 -0.058 0.000 0.746 22 L CB -0.737 41.274 42.059 -0.080 0.000 0.890 22 L HN 0.222 nan 8.230 nan 0.000 0.432 23 V N -0.230 119.672 119.914 -0.020 0.000 2.287 23 V HA -0.338 3.783 4.120 0.001 0.000 0.248 23 V C 2.540 178.638 176.094 0.007 0.000 1.053 23 V CA 1.938 64.236 62.300 -0.003 0.000 1.027 23 V CB -0.688 31.129 31.823 -0.009 0.000 0.646 23 V HN 0.534 nan 8.190 nan 0.000 0.447 24 Q N -0.620 119.179 119.800 -0.002 0.000 2.135 24 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 24 Q C 2.263 178.277 176.000 0.023 0.000 0.981 24 Q CA 2.027 57.832 55.803 0.003 0.000 0.856 24 Q CB -0.497 28.237 28.738 -0.007 0.000 0.902 24 Q HN 0.640 nan 8.270 nan 0.000 0.425 25 T N 1.091 115.669 114.554 0.040 0.000 2.770 25 T HA -0.081 4.270 4.350 0.001 0.000 0.263 25 T C 2.012 176.832 174.700 0.201 0.000 1.039 25 T CA 1.173 63.334 62.100 0.101 0.000 1.142 25 T CB -0.270 68.641 68.868 0.071 0.000 0.868 25 T HN 0.406 nan 8.240 nan 0.000 0.435 26 A N 1.350 124.251 122.820 0.135 0.000 1.933 26 A HA -0.094 4.227 4.320 0.001 0.000 0.218 26 A C 2.559 180.251 177.584 0.179 0.000 1.175 26 A CA 1.827 53.962 52.037 0.162 0.000 0.628 26 A CB -0.860 18.184 19.000 0.073 0.000 0.814 26 A HN 0.423 nan 8.150 nan 0.000 0.444 27 S N -0.450 115.304 115.700 0.090 0.000 2.442 27 S HA -0.108 4.363 4.470 0.001 0.000 0.236 27 S C 1.681 176.268 174.600 -0.022 0.000 1.007 27 S CA 1.487 59.707 58.200 0.033 0.000 0.965 27 S CB -0.170 63.034 63.200 0.007 0.000 0.773 27 S HN 0.651 nan 8.310 nan 0.000 0.504 28 K N -0.167 120.178 120.400 -0.092 0.000 2.459 28 K HA 0.078 4.399 4.320 0.001 0.000 0.193 28 K C -0.530 175.741 176.600 -0.548 0.000 1.030 28 K CA 0.414 56.501 56.287 -0.333 0.000 1.026 28 K CB 0.135 32.346 32.500 -0.480 0.000 0.809 28 K HN 0.363 nan 8.250 nan 0.000 0.504 29 Y N 0.110 120.410 120.300 0.000 0.000 2.419 29 Y HA 0.111 4.661 4.550 0.001 0.000 0.328 29 Y C 0.955 176.857 175.900 0.003 0.000 1.162 29 Y CA -0.956 57.146 58.100 0.003 0.000 1.174 29 Y CB 1.105 39.568 38.460 0.005 0.000 1.228 29 Y HN -0.121 nan 8.280 nan 0.000 0.473 30 D N 0.958 121.441 120.400 0.138 0.000 2.271 30 D HA 0.071 4.711 4.640 0.001 0.000 0.206 30 D C 0.808 177.157 176.300 0.082 0.000 0.967 30 D CA 0.411 54.459 54.000 0.080 0.000 0.867 30 D CB -0.064 40.770 40.800 0.057 0.000 0.960 30 D HN 0.598 nan 8.370 nan 0.000 0.509 31 A N 1.394 124.278 122.820 0.106 0.000 2.555 31 A HA -0.025 4.296 4.320 0.001 0.000 0.233 31 A C 0.188 177.806 177.584 0.056 0.000 1.060 31 A CA 0.218 52.296 52.037 0.068 0.000 0.759 31 A CB 0.224 19.255 19.000 0.052 0.000 0.995 31 A HN -0.058 nan 8.150 nan 0.000 0.506 32 D N 0.694 121.117 120.400 0.038 0.000 2.308 32 D HA 0.394 5.035 4.640 0.001 0.000 0.251 32 D C -0.507 175.812 176.300 0.031 0.000 1.127 32 D CA 0.280 54.301 54.000 0.034 0.000 0.876 32 D CB 1.350 42.165 40.800 0.025 0.000 1.176 32 D HN 0.160 nan 8.370 nan 0.000 0.446 33 V N 3.234 123.169 119.914 0.035 0.000 2.448 33 V HA 0.383 4.504 4.120 0.001 0.000 0.295 33 V C -0.072 176.040 176.094 0.029 0.000 1.025 33 V CA -0.768 61.550 62.300 0.031 0.000 0.859 33 V CB 1.447 33.293 31.823 0.038 0.000 0.988 33 V HN 0.441 nan 8.190 nan 0.000 0.431 34 N N 2.915 121.633 118.700 0.029 0.000 2.321 34 N HA 0.773 5.514 4.740 0.001 0.000 0.290 34 N C -1.709 173.826 175.510 0.041 0.000 1.212 34 N CA -0.696 52.373 53.050 0.033 0.000 0.767 34 N CB 2.463 40.968 38.487 0.031 0.000 1.494 34 N HN 0.536 nan 8.380 nan 0.000 0.479 35 L N 1.231 122.481 121.223 0.046 0.000 2.356 35 L HA 0.539 4.880 4.340 0.001 0.000 0.277 35 L C -0.927 175.990 176.870 0.079 0.000 0.996 35 L CA -0.449 54.427 54.840 0.060 0.000 0.822 35 L CB 1.407 43.493 42.059 0.045 0.000 1.256 35 L HN 0.691 nan 8.230 nan 0.000 0.413 36 E N 3.933 124.193 120.200 0.100 0.000 2.266 36 E HA 0.510 4.860 4.350 0.001 0.000 0.268 36 E C -2.171 174.544 176.600 0.192 0.000 0.879 36 E CA -0.659 55.808 56.400 0.112 0.000 0.762 36 E CB 1.845 31.589 29.700 0.074 0.000 1.199 36 E HN 0.504 nan 8.360 nan 0.000 0.422 37 Y N 3.869 124.182 120.300 0.023 0.000 2.330 37 Y HA 0.297 4.847 4.550 0.000 0.000 0.324 37 Y C -0.880 175.031 175.900 0.017 0.000 1.093 37 Y CA -1.377 56.737 58.100 0.023 0.000 1.103 37 Y CB 0.887 39.360 38.460 0.022 0.000 1.183 37 Y HN 0.923 nan 8.280 nan 0.000 0.433 38 N N 4.334 122.782 118.700 -0.420 0.000 2.707 38 N HA -0.194 4.546 4.740 0.001 0.000 0.253 38 N C 0.982 176.340 175.510 -0.254 0.000 0.998 38 N CA 2.092 54.871 53.050 -0.452 0.000 0.751 38 N CB -0.876 37.102 38.487 -0.849 0.000 0.920 38 N HN 1.402 nan 8.380 nan 0.000 0.539 39 G N -1.573 107.152 108.800 -0.124 0.000 2.225 39 G HA2 -0.361 3.600 3.960 0.001 0.000 0.254 39 G HA3 -0.361 3.600 3.960 0.001 0.000 0.254 39 G C -0.066 174.810 174.900 -0.041 0.000 0.988 39 G CA 0.683 45.742 45.100 -0.068 0.000 0.625 39 G HN 0.516 nan 8.290 nan 0.000 0.527 40 K N 1.121 121.498 120.400 -0.040 0.000 2.183 40 K HA 0.626 4.947 4.320 0.001 0.000 0.274 40 K C -0.526 176.097 176.600 0.038 0.000 1.009 40 K CA -0.236 56.053 56.287 0.002 0.000 0.888 40 K CB 1.688 34.194 32.500 0.009 0.000 1.078 40 K HN 0.079 nan 8.250 nan 0.000 0.459 41 T N 1.619 116.194 114.554 0.034 0.000 2.841 41 T HA 0.481 4.831 4.350 0.001 0.000 0.283 41 T C -0.609 174.114 174.700 0.039 0.000 1.000 41 T CA -0.869 61.255 62.100 0.041 0.000 0.977 41 T CB 1.334 70.220 68.868 0.030 0.000 0.979 41 T HN 0.469 nan 8.240 nan 0.000 0.446 42 V N 0.881 120.821 119.914 0.042 0.000 3.102 42 V HA 0.727 4.847 4.120 0.001 0.000 0.312 42 V C -0.467 175.645 176.094 0.030 0.000 1.135 42 V CA -1.238 61.083 62.300 0.034 0.000 1.022 42 V CB 2.192 34.037 31.823 0.036 0.000 1.056 42 V HN 0.723 nan 8.190 nan 0.000 0.436 43 N N 1.609 120.324 118.700 0.025 0.000 2.470 43 N HA 0.163 4.903 4.740 0.001 0.000 0.268 43 N C 0.389 175.911 175.510 0.021 0.000 1.136 43 N CA -0.341 52.723 53.050 0.023 0.000 0.961 43 N CB 1.418 39.917 38.487 0.020 0.000 1.067 43 N HN 0.841 nan 8.380 nan 0.000 0.468 44 L N 3.981 125.217 121.223 0.022 0.000 2.465 44 L HA 0.094 4.435 4.340 0.001 0.000 0.224 44 L C 1.209 178.089 176.870 0.017 0.000 1.145 44 L CA 1.396 56.247 54.840 0.018 0.000 0.834 44 L CB -0.320 41.750 42.059 0.018 0.000 0.944 44 L HN 0.559 nan 8.230 nan 0.000 0.451 45 K N -0.796 119.617 120.400 0.022 0.000 2.410 45 K HA 0.067 4.387 4.320 0.001 0.000 0.200 45 K C -0.200 176.408 176.600 0.013 0.000 1.023 45 K CA -0.034 56.266 56.287 0.020 0.000 1.149 45 K CB 0.243 32.758 32.500 0.025 0.000 0.859 45 K HN 0.079 nan 8.250 nan 0.000 0.514 46 D N 1.200 121.606 120.400 0.011 0.000 2.462 46 D HA 0.100 4.740 4.640 0.001 0.000 0.249 46 D C 0.631 176.934 176.300 0.005 0.000 1.117 46 D CA -0.379 53.627 54.000 0.009 0.000 0.900 46 D CB 0.561 41.369 40.800 0.012 0.000 1.039 46 D HN -0.023 nan 8.370 nan 0.000 0.516 47 I N 3.373 123.944 120.570 0.002 0.000 2.194 47 I HA -0.322 3.849 4.170 0.001 0.000 0.246 47 I C 1.811 177.929 176.117 0.002 0.000 1.093 47 I CA 1.262 62.561 61.300 -0.002 0.000 1.355 47 I CB 0.121 38.119 38.000 -0.003 0.000 1.046 47 I HN 0.429 nan 8.210 nan 0.000 0.413 48 M N 0.195 119.798 119.600 0.006 0.000 2.082 48 M HA -0.180 4.300 4.480 0.001 0.000 0.258 48 M C 2.445 178.752 176.300 0.012 0.000 1.071 48 M CA 2.110 57.415 55.300 0.009 0.000 1.103 48 M CB -2.322 30.284 32.600 0.010 0.000 1.307 48 M HN 0.425 nan 8.290 nan 0.000 0.409 49 G N 0.028 108.837 108.800 0.014 0.000 2.476 49 G HA2 -0.135 3.825 3.960 0.001 0.000 0.218 49 G HA3 -0.135 3.825 3.960 0.001 0.000 0.218 49 G C 1.696 176.609 174.900 0.022 0.000 1.164 49 G CA 1.248 46.360 45.100 0.020 0.000 0.768 49 G HN 0.340 nan 8.290 nan 0.000 0.560 50 V N 1.569 121.490 119.914 0.013 0.000 2.252 50 V HA -0.274 3.847 4.120 0.001 0.000 0.249 50 V C 2.976 179.071 176.094 0.002 0.000 1.056 50 V CA 2.265 64.567 62.300 0.003 0.000 1.022 50 V CB -0.430 31.386 31.823 -0.012 0.000 0.641 50 V HN 0.386 nan 8.190 nan 0.000 0.445 51 M N 0.546 120.148 119.600 0.004 0.000 2.296 51 M HA -0.110 4.370 4.480 0.001 0.000 0.265 51 M C 2.467 178.779 176.300 0.020 0.000 1.064 51 M CA 1.919 57.224 55.300 0.009 0.000 1.109 51 M CB -1.014 31.594 32.600 0.012 0.000 1.396 51 M HN 0.645 nan 8.290 nan 0.000 0.430 52 S N 1.303 117.019 115.700 0.026 0.000 2.399 52 S HA -0.095 4.375 4.470 0.001 0.000 0.231 52 S C 1.804 176.437 174.600 0.055 0.000 1.022 52 S CA 0.875 59.097 58.200 0.036 0.000 0.983 52 S CB -0.742 62.478 63.200 0.033 0.000 0.803 52 S HN 0.515 nan 8.310 nan 0.000 0.480 53 L N 1.314 122.577 121.223 0.066 0.000 2.201 53 L HA 0.197 4.537 4.340 0.001 0.000 0.212 53 L C 1.918 178.860 176.870 0.120 0.000 1.105 53 L CA 0.488 55.402 54.840 0.123 0.000 0.775 53 L CB -1.323 40.836 42.059 0.167 0.000 0.913 53 L HN 0.550 nan 8.230 nan 0.000 0.440 54 G N 1.454 110.281 108.800 0.045 0.000 2.395 54 G HA2 -0.301 3.659 3.960 0.001 0.000 0.300 54 G HA3 -0.301 3.659 3.960 0.001 0.000 0.300 54 G C 0.113 174.990 174.900 -0.038 0.000 0.998 54 G CA -0.018 45.096 45.100 0.024 0.000 1.046 54 G HN 0.327 nan 8.290 nan 0.000 0.513 55 I N 0.830 121.288 120.570 -0.188 0.000 2.587 55 I HA 0.379 4.549 4.170 0.001 0.000 0.284 55 I C 1.055 177.056 176.117 -0.194 0.000 1.134 55 I CA 0.505 61.553 61.300 -0.419 0.000 1.410 55 I CB 0.741 38.420 38.000 -0.533 0.000 1.392 55 I HN 0.421 nan 8.210 nan 0.000 0.545 56 A N 6.906 129.642 122.820 -0.139 0.000 2.269 56 A HA 0.448 4.769 4.320 0.001 0.000 0.327 56 A C 0.025 177.583 177.584 -0.043 0.000 1.112 56 A CA -0.815 51.193 52.037 -0.048 0.000 0.865 56 A CB 0.670 19.667 19.000 -0.004 0.000 1.227 56 A HN 0.697 nan 8.150 nan 0.000 0.498 57 K N -0.502 119.892 120.400 -0.011 0.000 2.527 57 K HA 0.261 4.582 4.320 0.001 0.000 0.278 57 K C 1.184 177.787 176.600 0.005 0.000 0.981 57 K CA 1.564 57.850 56.287 -0.003 0.000 1.009 57 K CB -0.066 32.440 32.500 0.009 0.000 0.895 57 K HN 1.647 nan 8.250 nan 0.000 0.493 58 G N 1.386 110.193 108.800 0.011 0.000 2.195 58 G HA2 -0.277 3.683 3.960 0.001 0.000 0.246 58 G HA3 -0.277 3.683 3.960 0.001 0.000 0.246 58 G C 0.110 175.035 174.900 0.043 0.000 0.984 58 G CA 0.136 45.253 45.100 0.027 0.000 0.633 58 G HN 0.911 nan 8.290 nan 0.000 0.525 59 A N 0.075 122.912 122.820 0.029 0.000 2.272 59 A HA 0.679 5.000 4.320 0.001 0.000 0.275 59 A C 0.475 178.107 177.584 0.080 0.000 1.096 59 A CA 0.593 52.676 52.037 0.078 0.000 0.822 59 A CB 0.533 19.513 19.000 -0.032 0.000 1.088 59 A HN 0.997 nan 8.150 nan 0.000 0.495 60 E N 0.528 120.816 120.200 0.147 0.000 2.183 60 E HA 0.619 4.970 4.350 0.001 0.000 0.271 60 E C -0.959 175.757 176.600 0.193 0.000 0.919 60 E CA -0.571 55.912 56.400 0.138 0.000 0.781 60 E CB 1.078 30.841 29.700 0.105 0.000 1.140 60 E HN 0.693 nan 8.360 nan 0.000 0.402 61 I N -0.355 120.318 120.570 0.170 0.000 2.865 61 I HA 0.557 4.727 4.170 0.001 0.000 0.302 61 I C -1.092 175.138 176.117 0.188 0.000 1.140 61 I CA -0.833 60.579 61.300 0.187 0.000 1.021 61 I CB 2.558 40.632 38.000 0.124 0.000 1.233 61 I HN 0.323 nan 8.210 nan 0.000 0.427 62 T N 5.443 120.090 114.554 0.156 0.000 2.824 62 T HA 0.603 4.954 4.350 0.001 0.000 0.282 62 T C -0.265 174.517 174.700 0.138 0.000 0.993 62 T CA -0.306 61.871 62.100 0.128 0.000 0.967 62 T CB 1.560 70.469 68.868 0.070 0.000 0.960 62 T HN 0.400 nan 8.240 nan 0.000 0.441 63 I N 2.531 123.207 120.570 0.177 0.000 2.336 63 I HA 0.388 4.559 4.170 0.001 0.000 0.292 63 I C 0.286 176.455 176.117 0.087 0.000 0.991 63 I CA -0.355 61.032 61.300 0.145 0.000 1.227 63 I CB 1.403 39.523 38.000 0.201 0.000 1.366 63 I HN 0.490 nan 8.210 nan 0.000 0.466 64 S N 4.638 120.370 115.700 0.054 0.000 2.503 64 S HA 0.836 5.307 4.470 0.001 0.000 0.301 64 S C -0.516 174.095 174.600 0.019 0.000 1.087 64 S CA -0.641 57.577 58.200 0.029 0.000 1.042 64 S CB 1.959 65.174 63.200 0.025 0.000 1.043 64 S HN 0.712 nan 8.310 nan 0.000 0.489 65 A N 2.153 124.976 122.820 0.005 0.000 2.381 65 A HA 0.770 5.091 4.320 0.001 0.000 0.299 65 A C -0.825 176.758 177.584 -0.002 0.000 1.049 65 A CA -0.783 51.251 52.037 -0.004 0.000 0.715 65 A CB 1.201 20.181 19.000 -0.035 0.000 1.222 65 A HN 0.689 nan 8.150 nan 0.000 0.428 66 S N 0.959 116.663 115.700 0.007 0.000 2.672 66 S HA 0.924 5.395 4.470 0.001 0.000 0.291 66 S C 0.058 174.668 174.600 0.016 0.000 1.145 66 S CA -0.192 58.013 58.200 0.009 0.000 1.013 66 S CB 1.253 64.458 63.200 0.009 0.000 1.017 66 S HN 2.465 nan 8.310 nan 0.000 0.487 67 G N 1.352 110.161 108.800 0.015 0.000 2.325 67 G HA2 0.477 4.438 3.960 0.001 0.000 0.285 67 G HA3 0.477 4.438 3.960 0.001 0.000 0.285 67 G C 0.548 175.462 174.900 0.024 0.000 1.303 67 G CA -0.042 45.070 45.100 0.021 0.000 0.970 67 G HN 1.168 nan 8.290 nan 0.000 0.490 68 A N -0.305 122.534 122.820 0.032 0.000 1.929 68 A HA -0.068 4.253 4.320 0.001 0.000 0.221 68 A C 1.589 179.199 177.584 0.043 0.000 1.211 68 A CA 3.166 55.224 52.037 0.035 0.000 0.657 68 A CB -0.632 18.391 19.000 0.037 0.000 0.827 68 A HN 1.706 nan 8.150 nan 0.000 0.462 69 D N -1.485 118.952 120.400 0.063 0.000 2.788 69 D HA 0.100 4.741 4.640 0.001 0.000 0.289 69 D C 0.748 177.058 176.300 0.018 0.000 1.340 69 D CA 0.366 54.412 54.000 0.076 0.000 0.831 69 D CB -0.691 40.218 40.800 0.183 0.000 1.103 69 D HN 0.761 nan 8.370 nan 0.000 0.476 70 E N 0.592 120.789 120.200 -0.006 0.000 2.347 70 E HA -0.183 4.168 4.350 0.001 0.000 0.196 70 E C 0.622 177.177 176.600 -0.075 0.000 1.008 70 E CA 0.692 57.065 56.400 -0.045 0.000 0.852 70 E CB -0.295 29.394 29.700 -0.018 0.000 0.783 70 E HN 0.266 nan 8.360 nan 0.000 0.505 71 N N 0.976 119.645 118.700 -0.052 0.000 2.207 71 N HA -0.099 4.641 4.740 0.001 0.000 0.182 71 N C 1.372 176.831 175.510 -0.086 0.000 1.020 71 N CA 1.172 54.191 53.050 -0.053 0.000 0.858 71 N CB 0.088 38.560 38.487 -0.025 0.000 0.991 71 N HN 0.148 nan 8.380 nan 0.000 0.427 72 D N 0.937 121.283 120.400 -0.091 0.000 2.144 72 D HA -0.067 4.574 4.640 0.001 0.000 0.200 72 D C 1.964 177.992 176.300 -0.453 0.000 0.978 72 D CA 0.725 54.651 54.000 -0.123 0.000 0.833 72 D CB -0.246 40.582 40.800 0.046 0.000 0.961 72 D HN 0.253 nan 8.370 nan 0.000 0.470 73 A N 1.286 123.662 122.820 -0.740 0.000 1.883 73 A HA -0.159 4.162 4.320 0.001 0.000 0.217 73 A C 2.429 179.728 177.584 -0.475 0.000 1.186 73 A CA 1.028 52.435 52.037 -1.050 0.000 0.624 73 A CB -0.896 17.766 19.000 -0.563 0.000 0.822 73 A HN 0.181 nan 8.150 nan 0.000 0.444 74 L N -0.742 120.334 121.223 -0.244 0.000 2.046 74 L HA -0.239 4.101 4.340 0.001 0.000 0.208 74 L C 2.387 179.227 176.870 -0.050 0.000 1.077 74 L CA 1.867 56.650 54.840 -0.095 0.000 0.747 74 L CB -0.677 41.358 42.059 -0.039 0.000 0.896 74 L HN 0.521 nan 8.230 nan 0.000 0.432 75 N N -0.444 118.213 118.700 -0.072 0.000 2.188 75 N HA -0.132 4.609 4.740 0.001 0.000 0.184 75 N C 1.921 177.421 175.510 -0.017 0.000 1.018 75 N CA 0.923 53.960 53.050 -0.022 0.000 0.858 75 N CB -0.100 38.373 38.487 -0.024 0.000 0.989 75 N HN 0.305 nan 8.380 nan 0.000 0.426 76 A N 1.107 123.885 122.820 -0.070 0.000 1.873 76 A HA -0.074 4.247 4.320 0.001 0.000 0.215 76 A C 2.105 179.672 177.584 -0.029 0.000 1.186 76 A CA 1.018 53.034 52.037 -0.034 0.000 0.616 76 A CB -0.663 18.329 19.000 -0.014 0.000 0.823 76 A HN 0.161 nan 8.150 nan 0.000 0.442 77 L N -0.873 120.316 121.223 -0.058 0.000 2.093 77 L HA -0.166 4.175 4.340 0.001 0.000 0.208 77 L C 2.605 179.435 176.870 -0.068 0.000 1.085 77 L CA 1.661 56.466 54.840 -0.058 0.000 0.755 77 L CB -0.449 41.577 42.059 -0.055 0.000 0.904 77 L HN 0.610 nan 8.230 nan 0.000 0.435 78 E N 0.377 120.618 120.200 0.068 0.000 2.085 78 E HA -0.299 4.051 4.350 0.001 0.000 0.194 78 E C 2.046 178.668 176.600 0.036 0.000 0.994 78 E CA 1.369 57.862 56.400 0.156 0.000 0.801 78 E CB 0.121 29.970 29.700 0.247 0.000 0.743 78 E HN 0.291 nan 8.360 nan 0.000 0.453 79 E N 0.048 120.260 120.200 0.020 0.000 2.051 79 E HA -0.149 4.202 4.350 0.001 0.000 0.192 79 E C 1.956 178.541 176.600 -0.024 0.000 0.991 79 E CA 2.071 58.475 56.400 0.007 0.000 0.799 79 E CB -0.529 29.180 29.700 0.014 0.000 0.748 79 E HN 0.251 nan 8.360 nan 0.000 0.449 80 T N 1.084 115.608 114.554 -0.049 0.000 2.708 80 T HA -0.156 4.195 4.350 0.001 0.000 0.266 80 T C 1.798 176.428 174.700 -0.116 0.000 1.037 80 T CA 1.663 63.721 62.100 -0.070 0.000 1.146 80 T CB -0.179 68.646 68.868 -0.071 0.000 0.865 80 T HN 0.121 nan 8.240 nan 0.000 0.435 81 M N 1.059 120.540 119.600 -0.198 0.000 2.110 81 M HA -0.158 4.322 4.480 0.001 0.000 0.257 81 M C 2.189 178.400 176.300 -0.149 0.000 1.071 81 M CA 1.955 57.077 55.300 -0.297 0.000 1.096 81 M CB -0.924 31.276 32.600 -0.666 0.000 1.300 81 M HN 0.147 nan 8.290 nan 0.000 0.411 82 K N 0.110 120.465 120.400 -0.075 0.000 2.031 82 K HA -0.052 4.269 4.320 0.001 0.000 0.205 82 K C 2.111 178.697 176.600 -0.025 0.000 1.049 82 K CA 1.643 57.916 56.287 -0.023 0.000 0.939 82 K CB -0.377 32.134 32.500 0.018 0.000 0.717 82 K HN 0.434 nan 8.250 nan 0.000 0.438 83 S N 0.685 116.369 115.700 -0.026 0.000 2.481 83 S HA -0.053 4.417 4.470 0.001 0.000 0.231 83 S C 1.202 175.786 174.600 -0.027 0.000 0.996 83 S CA 0.766 58.954 58.200 -0.020 0.000 0.942 83 S CB -0.069 63.124 63.200 -0.012 0.000 0.768 83 S HN 0.122 nan 8.310 nan 0.000 0.520 84 E N 1.092 121.265 120.200 -0.044 0.000 2.479 84 E HA 0.228 4.578 4.350 0.001 0.000 0.193 84 E C 1.136 177.704 176.600 -0.054 0.000 1.049 84 E CA 0.434 56.802 56.400 -0.052 0.000 0.870 84 E CB -0.342 29.316 29.700 -0.069 0.000 0.944 84 E HN 0.667 nan 8.360 nan 0.000 0.492 85 G N 2.009 110.782 108.800 -0.044 0.000 2.350 85 G HA2 -0.265 3.695 3.960 0.001 0.000 0.298 85 G HA3 -0.265 3.695 3.960 0.001 0.000 0.298 85 G C 0.615 175.485 174.900 -0.050 0.000 1.037 85 G CA 0.503 45.583 45.100 -0.034 0.000 1.074 85 G HN 0.343 nan 8.290 nan 0.000 0.511 86 L N -1.018 120.158 121.223 -0.079 0.000 2.609 86 L HA 0.500 4.841 4.340 0.001 0.000 0.230 86 L C 1.476 178.298 176.870 -0.080 0.000 1.064 86 L CA 0.848 55.630 54.840 -0.097 0.000 0.873 86 L CB 0.376 42.343 42.059 -0.155 0.000 1.139 86 L HN 0.743 nan 8.230 nan 0.000 0.490 87 G N 0.212 108.968 108.800 -0.072 0.000 2.342 87 G HA2 0.411 4.371 3.960 0.001 0.000 0.297 87 G HA3 0.411 4.371 3.960 0.001 0.000 0.297 87 G C -1.891 173.038 174.900 0.048 0.000 1.313 87 G CA -0.332 44.759 45.100 -0.014 0.000 0.830 87 G HN 0.093 nan 8.290 nan 0.000 0.506 88 E N 0.000 120.304 120.200 0.173 0.000 2.725 88 E HA 0.000 4.351 4.350 0.001 0.000 0.291 88 E CA 0.000 56.541 56.400 0.234 0.000 0.976 88 E CB 0.000 29.766 29.700 0.109 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440